<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000252128</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="N"
                        id="a1"
                        x3="0.19523"
                        y3="-0.19865"
                        z3="0.00012"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.99174"
                        y3="1.93309"
                        z3="-0.00018"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.03913"
                        y3="1.09255"
                        z3="0.00069"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.80145"
                        y3="-1.19961"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.16119"
                        y3="1.20486"
                        z3="0.00015"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.62187"
                        y3="-0.20281"
                        z3="0.00008"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.1122"
                        y3="-0.79792"
                        z3="-0.00001"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.54297"
                        y3="1.57333"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.38041"
                        y3="-2.62684"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.4860"
                        y3="0.59029"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.49218"
                        y3="-1.39045"
                        z3="0.00022"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.91077"
                        y3="-1.53894"
                        z3="-0.00013"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.77959"
                        y3="2.63834"
                        z3="-0.00011"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.22031"
                        y3="-2.87734"
                        z3="-0.88874"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.24389"
                        y3="-3.30988"
                        z3="-0.00011"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.22022"
                        y3="-2.87744"
                        z3="0.88872"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.55017"
                        y3="0.82972"
                        z3="-0.00018"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.34459"
                        y3="-2.01392"
                        z3="-0.89394"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.55593"
                        y3="-1.0810"
                        z3="0.00051"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.34413"
                        y3="-2.0140"
                        z3="0.89425"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
               </bondArray>
               <formula concise="C8H9N3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.1057</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/C8H9N3/c1-6-4-3-5-8-10-9-7(2)11(6)8/h3-5H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,10,7,8,4,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:20NN2N2C3C3C3C3C3CC3CHHHHHHHHH/rB:;s2;s1;s1s2;s1s3;s4;s5;s4;s7s8;s6;s7;s8;s9;s9;s9;s10;s11;s11;s11;/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-24677.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=000252128.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">000252128</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 1 2 2 3 4 4 5 6 7 7 8 8 9 9 9 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">4 5 6 3 5 6 7 9 8 11 10 12 10 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.4125 1.4481 1.4266 1.343 1.3637 1.3609 1.3709 1.488 1.4301 1.4724 1.4377 1.0894 1.3622 1.091 1.1016 1.101 1.1016 1.0908 1.1 1.1078 1.1</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">4 4 5 3 2 1 1 7 1 1 2 1 1 3 4 4 10 5 5 10 4 4 4 14 14 15 7 7 8 6 6 6 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">5 6 6 5 6 7 9 9 2 8 8 3 11 11 10 12 12 10 13 13 14 15 16 15 16 16 8 17 17 18 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">120.8738 134.71 104.4162 108.975 110.8927 117.8391 118.6865 123.4744 108.0288 119.1801 132.7911 107.6872 126.4014 125.9114 122.1087 120.1026 117.7887 118.8791 117.4574 123.6635 111.8666 111.9088 111.8667 106.6523 107.5674 106.6524 121.1192 117.7504 121.1304 112.1971 110.0141 112.1947 106.7001 108.7422 106.6997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">5 5 6 6 4 4 6 6 4 4 5 5 5 3 3 2 2 1 1 9 9 1 1 1 7 7 7 1 1 2 2 1 1 1 3 3 3 4 4 12 12 5 5 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">4 4 4 4 5 5 5 5 6 6 6 6 3 5 5 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">7 9 7 9 2 8 2 8 3 11 3 11 6 1 8 1 11 10 12 10 12 14 15 16 14 15 16 10 13 10 13 18 19 20 18 19 20 8 17 8 17 7 17 7 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">-0.0006 179.9985 -179.9939 0.0052 -179.9814 -0.0027 0.0137 179.9924 -179.9793 -0.0145 0.0266 179.9914 0.0692 -0.0499 179.9754 -0.0594 179.9756 0.0023 179.997 -179.9967 -0.002 -60.381 -179.9991 60.3827 119.618 -0.0001 -119.6183 0.0042 -179.9903 179.9766 -0.0178 61.4042 -179.9798 -61.3659 -118.6373 -0.0213 118.5926 -0.0008 179.9929 -179.9956 -0.0019 -0.0025 -179.996 179.9916 -0.0019</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">111</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">120</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3570 NPrTT= 18403 LenC2= 3452 LenP2D= 12563.</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= 128 RedAO= T EigKep= 1.22D-03 NBF= 128</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</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 4 out of a maximum of 111</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="54">0.00924 0.01131 0.01337 0.01366 0.01503 0.01536 0.01580 0.01894 0.01933 0.02043 0.02087 0.02177 0.02305 0.07104 0.07168 0.07481 0.07852 0.14916 0.15825 0.16000 0.16000 0.16000 0.16000 0.16000 0.16046 0.16231 0.19967 0.22166 0.23453 0.24907 0.24996 0.25039 0.29973 0.32657 0.32901 0.33510 0.33557 0.33609 0.33681 0.33918 0.34101 0.34704 0.34834 0.34884 0.36880 0.38409 0.39671 0.41665 0.42672 0.44377 0.49284 0.50536 0.52171 0.53254</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.17401231D-05.</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">0.00155151 0.00000255 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000254 0.00000118 0.00000118</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="101">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="101">2.66155 2.71582 2.66139 2.65700 2.57565 2.56937 2.62875 2.85481 2.68811 2.83249 2.71841 2.06667 2.62844 2.06412 2.08744 2.08152 2.08743 2.06727 2.08695 2.08177 2.08696 2.11784 2.33921 1.82613 1.85910 1.91455 2.04802 2.09682 2.13834 1.92059 2.09579 2.26681 1.90441 2.24530 2.13348 2.13729 2.05448 2.09142 2.07123 2.06277 2.14919 1.95538 1.90470 1.95538 1.88317 1.87933 1.88316 2.09620 2.08484 2.10214 1.97008 1.85954 1.97018 1.88547 1.88949 1.88548 -0.00002 -3.14156 3.14145 -0.00008 3.14108 0.00010 -0.00043 -3.14141 3.14058 -0.00009 -0.00111 3.14139 -0.00245 0.00173 -3.14055 0.00223 -3.14020 -0.00004 -3.14147 3.14149 0.00006 -1.05720 3.14159 1.05720 2.08445 0.00006 -2.08433 -0.00011 3.14132 -3.14096 0.00048 1.07439 3.14103 -1.07544 -2.06618 0.00046 2.06717 0.00002 -3.14137 3.14145 0.00005 0.00006 3.14145 -3.14137 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="101">0.00019 -0.00031 0.00080 0.00093 -0.00018 -0.00044 -0.00038 -0.00029 0.00064 -0.00038 0.00026 -0.00009 -0.00078 -0.00001 0.00005 -0.00010 0.00005 0.00005 -0.00001 -0.00006 -0.00002 0.00005 -0.00003 -0.00001 0.00088 -0.00105 0.00012 -0.00053 0.00042 -0.00040 -0.00024 0.00064 0.00058 -0.00050 -0.00009 -0.00017 0.00030 -0.00013 0.00007 -0.00010 0.00002 0.00006 0.00024 0.00006 -0.00016 -0.00007 -0.00016 0.00017 -0.00015 -0.00002 -0.00005 0.00018 -0.00009 -0.00006 0.00007 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00005 0.00001 0.00005 0.00002 0.00013 -0.00009 -0.00006 -0.00011 -0.00008 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00002 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="101">-0.00013 -0.00015 0.00022 -0.00095 0.00018 0.00002 0.00023 0.00015 -0.00018 -0.00017 0.00021 0.00007 0.00034 0.00007 0.00015 0.00007 0.00015 0.00009 0.00014 -0.00002 0.00014 -0.00002 0.00006 -0.00004 0.00089 -0.00054 -0.00002 -0.00028 0.00030 -0.00059 0.00021 0.00037 0.00028 -0.00055 0.00027 0.00005 0.00003 -0.00007 -0.00003 -0.00013 0.00016 0.00018 -0.00038 0.00018 0.00005 -0.00009 0.00005 -0.00020 -0.00003 0.00023 0.00015 -0.00026 0.00013 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00009 -0.00001 0.00007 -0.00002 0.00016 0.00001 0.00018 0.00003 0.00040 -0.00029 -0.00017 -0.00036 -0.00023 0.00001 -0.00002 0.00002 -0.00001 -0.00007 0.00000 0.00007 -0.00008 -0.00001 0.00006 0.00002 0.00004 -0.00011 -0.00008 0.00018 0.00009 -0.00002 0.00001 -0.00008 -0.00018 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00004 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="101">0.00095 -0.00015 0.00127 0.00375 -0.00080 -0.00068 -0.00109 -0.00090 0.00183 -0.00029 0.00021 -0.00036 -0.00195 -0.00017 -0.00019 -0.00044 -0.00019 -0.00003 -0.00032 -0.00020 -0.00033 0.00033 -0.00014 -0.00018 0.00080 -0.00192 0.00044 -0.00104 0.00060 0.00006 -0.00127 0.00121 0.00126 -0.00029 -0.00096 -0.00083 0.00148 -0.00065 0.00031 -0.00017 -0.00014 0.00006 0.00215 0.00005 -0.00108 -0.00023 -0.00107 0.00102 -0.00058 -0.00043 -0.00039 0.00150 -0.00061 -0.00042 0.00036 -0.00044 0.00003 -0.00012 0.00029 0.00014 0.00091 -0.00018 0.00072 -0.00037 0.00196 0.00016 0.00219 0.00038 0.00465 -0.00323 -0.00199 -0.00429 -0.00262 0.00008 -0.00024 0.00023 -0.00009 0.00009 -0.00001 -0.00012 -0.00006 -0.00017 -0.00028 0.00022 0.00050 -0.00112 -0.00084 0.00083 0.00105 0.00113 -0.00119 -0.00097 -0.00089 -0.00004 -0.00040 0.00029 -0.00007 -0.00011 0.00026 -0.00041 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="101">0.00082 -0.00030 0.00149 0.00280 -0.00062 -0.00066 -0.00085 -0.00075 0.00165 -0.00046 0.00041 -0.00029 -0.00161 -0.00009 -0.00005 -0.00037 -0.00004 0.00007 -0.00018 -0.00023 -0.00019 0.00031 -0.00008 -0.00023 0.00169 -0.00246 0.00042 -0.00132 0.00090 -0.00053 -0.00105 0.00158 0.00153 -0.00084 -0.00069 -0.00078 0.00151 -0.00072 0.00028 -0.00031 0.00002 0.00024 0.00177 0.00023 -0.00103 -0.00032 -0.00102 0.00082 -0.00061 -0.00021 -0.00024 0.00123 -0.00048 -0.00042 0.00035 -0.00045 0.00003 -0.00013 0.00030 0.00015 0.00100 -0.00019 0.00080 -0.00040 0.00213 0.00017 0.00237 0.00041 0.00505 -0.00351 -0.00217 -0.00465 -0.00284 0.00009 -0.00026 0.00025 -0.00010 0.00002 -0.00001 -0.00005 -0.00014 -0.00018 -0.00022 0.00023 0.00054 -0.00123 -0.00092 0.00100 0.00114 0.00111 -0.00118 -0.00105 -0.00108 -0.00004 -0.00044 0.00032 -0.00008 -0.00012 0.00028 -0.00045 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="101">2.66237 2.71553 2.66288 2.65980 2.57503 2.56871 2.62790 2.85406 2.68976 2.83202 2.71882 2.06638 2.62683 2.06403 2.08739 2.08115 2.08740 2.06734 2.08677 2.08154 2.08677 2.11815 2.33913 1.82590 1.86078 1.91209 2.04844 2.09550 2.13924 1.92006 2.09473 2.26840 1.90594 2.24446 2.13278 2.13651 2.05598 2.09069 2.07151 2.06246 2.14921 1.95561 1.90647 1.95562 1.88214 1.87902 1.88214 2.09702 2.08423 2.10193 1.96983 1.86078 1.96970 1.88504 1.88984 1.88503 0.00001 3.14150 -3.14143 0.00007 -3.14110 -0.00009 0.00037 3.14138 -3.14047 0.00008 0.00126 -3.14138 0.00260 -0.00178 3.14047 -0.00242 3.14014 0.00005 3.14145 -3.14144 -0.00004 -1.05718 3.14158 1.05715 2.08431 -0.00012 -2.08455 0.00012 -3.14132 3.14100 -0.00044 1.07540 -3.14101 -1.07433 -2.06736 -0.00058 2.06609 -0.00002 3.14137 -3.14142 -0.00003 -0.00007 -3.14146 3.14137 -0.00002</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">0.001048 0.000270 0.005730 0.001551</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">-1.011806e-05</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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 1 2 2 3 4 4 5 6 7 7 8 8 9 9 9 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">4 5 6 3 5 6 7 9 8 11 10 12 10 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.4084 1.4372 1.4083 1.406 1.363 1.3597 1.3911 1.5107 1.4225 1.4989 1.4385 1.0936 1.3909 1.0923 1.1046 1.1015 1.1046 1.094 1.1044 1.1016 1.1044</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0008|-DE/DX =    0.0009|-DE/DX =   -0.0002|-DE/DX =   -0.0004|-DE/DX =   -0.0004|-DE/DX =   -0.0003|-DE/DX =    0.0006|-DE/DX =   -0.0004|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0008|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">4 4 5 3 2 1 1 7 1 1 2 1 1 3 4 4 10 5 5 10 4 4 4 14 14 15 7 7 8 6 6 6 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">5 6 6 5 6 7 9 9 2 8 8 3 11 11 10 12 12 10 13 13 14 15 16 15 16 16 8 17 17 18 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">121.3433 134.0271 104.6296 106.5184 109.6957 117.3428 120.1392 122.518 110.0414 120.0797 129.8788 109.1147 128.6461 122.2392 122.4578 117.7128 119.8294 118.6726 118.1878 123.1395 112.0348 109.1315 112.0353 107.8975 107.6779 107.8973 120.1037 119.4527 120.4436 112.877 106.544 112.8832 108.0293 108.26 108.0299</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0009|-DE/DX =   -0.001|-DE/DX =    0.0001|-DE/DX =   -0.0005|-DE/DX =    0.0004|-DE/DX =   -0.0004|-DE/DX =   -0.0002|-DE/DX =    0.0006|-DE/DX =    0.0006|-DE/DX =   -0.0005|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">5 5 6 6 4 4 6 6 4 4 5 5 5 3 3 2 2 1 1 9 9 1 1 1 7 7 7 1 1 2 2 1 1 1 3 3 3 4 4 12 12 5 5 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">4 4 4 4 5 5 5 5 6 6 6 6 3 5 5 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">7 9 7 9 2 8 2 8 3 11 3 11 6 1 8 1 11 10 12 10 12 14 15 16 14 15 16 10 13 10 13 18 19 20 18 19 20 8 17 8 17 7 17 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">-0.0012 180.0021 -180.0079 -0.0047 -180.0294 0.0057 -0.0244 180.0107 -180.0578 -0.0054 -0.0637 -180.0113 -0.1406 0.0991 180.0595 0.1279 180.0795 -0.0023 180.007 -180.0056 0.0036 -60.5731 180.0 60.573 119.4303 0.0034 -119.4236 -0.0066 -180.0156 180.0364 0.0274 61.5583 -180.0321 -61.6183 -118.3832 0.0265 118.4403 0.0013 180.0125 -180.0081 0.0031 0.0032 -180.0082 180.0127</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="0.195229"
                                 y3="-0.198645"
                                 z3="0.000124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.991738"
                                 y3="1.933086"
                                 z3="-0.00018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.039126"
                                 y3="1.092553"
                                 z3="0.000691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.801452"
                                 y3="-1.199605"
                                 z3="0.000036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.161189"
                                 y3="1.204862"
                                 z3="0.000153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.621872"
                                 y3="-0.202809"
                                 z3="0.000083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.112197"
                                 y3="-0.797916"
                                 z3="-0.000009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.542966"
                                 y3="1.573329"
                                 z3="0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.380413"
                                 y3="-2.626839"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.4860"
                                 y3="0.590293"
                                 z3="-0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.49218"
                                 y3="-1.390449"
                                 z3="0.000221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.910767"
                                 y3="-1.538937"
                                 z3="-0.000126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.779585"
                                 y3="2.638336"
                                 z3="-0.000105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.220312"
                                 y3="-2.877339"
                                 z3="-0.888739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.243892"
                                 y3="-3.309876"
                                 z3="-0.000107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.220223"
                                 y3="-2.877441"
                                 z3="0.888719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.550168"
                                 y3="0.829719"
                                 z3="-0.000175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.344592"
                                 y3="-2.013923"
                                 z3="-0.893943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.555925"
                                 y3="-1.080999"
                                 z3="0.000514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.344131"
                                 y3="-2.013999"
                                 z3="0.894254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                        </bondArray>
                        <formula concise="C8H9N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1057</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9N3/c1-6-4-3-5-8-10-9-7(2)11(6)8/h3-5H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,10,7,8,4,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:20NN2N2C3C3C3C3C3CC3CHHHHHHHHH/rB:;s2;s1;s1s2;s1s3;s4;s5;s4;s7s8;s6;s7;s8;s9;s9;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6741717 1.2693004 0.7286141</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="89">-0.07463 -0.04503 0.00789 0.05725 0.07355 0.07875 0.10197 0.10847 0.11491 0.12472 0.12921 0.13138 0.14127 0.14698 0.16336 0.17382 0.19275 0.20048 0.22155 0.22814 0.23475 0.24908 0.25715 0.25801 0.27085 0.27469 0.29697 0.30914 0.32038 0.33293 0.33688 0.35025 0.35192 0.36821 0.39663 0.39969 0.40423 0.40703 0.43370 0.44926 0.46160 0.47331 0.48602 0.50072 0.52462 0.55105 0.55606 0.56808 0.58177 0.62163 0.62907 0.63076 0.68772 0.69690 0.76669 0.77810 0.78785 0.83903 0.88621 0.90586 0.92819 0.95331 0.96288 0.98683 0.99766 1.03437 1.06789 1.09214 1.12294 1.12535 1.17062 1.19575 1.23749 1.30269 1.38237 1.40865 1.44312 1.49710 22.30700 22.44304 22.46979 22.54149 22.60046 22.63239 22.66681 22.73495 31.43027 31.50208 31.57768</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="128">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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                                 x3="0.190638"
                                 y3="-0.198584"
                                 z3="-0.000009">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.967533"
                                 y3="1.960607"
                                 z3="0.000859">
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                           <atom elementType="N"
                                 id="a3"
                                 x3="2.055386"
                                 y3="1.069836"
                                 z3="-0.000986">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.797041"
                                 y3="-1.202659"
                                 z3="-0.00017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.160162"
                                 y3="1.195097"
                                 z3="0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.598931"
                                 y3="-0.210905"
                                 z3="0.000253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.126009"
                                 y3="-0.791643"
                                 z3="-0.000255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.527876"
                                 y3="1.586028"
                                 z3="0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.397582"
                                 y3="-2.659592"
                                 z3="-0.00017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.504923"
                                 y3="0.596074"
                                 z3="-0.000136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.524721"
                                 y3="-1.389707"
                                 z3="0.000561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.897953"
                                 y3="-1.566331"
                                 z3="-0.000263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.759382"
                                 y3="2.653499"
                                 z3="0.000344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.197281"
                                 y3="-2.926209"
                                 z3="-0.891937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.305742"
                                 y3="-3.282912"
                                 z3="-0.000308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.197055"
                                 y3="-2.92628"
                                 z3="0.891724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.565542"
                                 y3="0.864066"
                                 z3="-0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.408949"
                                 y3="-2.026769"
                                 z3="-0.894073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.548979"
                                 y3="-0.984157"
                                 z3="0.000112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.409438"
                                 y3="-2.026058"
                                 z3="0.895772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                        </bondArray>
                        <formula concise="C8H9N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1057</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9N3/c1-6-4-3-5-8-10-9-7(2)11(6)8/h3-5H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,10,7,8,4,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:20NN2N2C3C3C3C3C3CC3CHHHHHHHHH/rB:;s2;s1;s1s2;s1s3;s4;s5;s4;s7s8;s6;s7;s8;s9;s9;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 2.294705 0.000000 2.255254 1.406023 0.000000 1.408431 3.622151 3.646995 0.000000 1.437153 1.362976 2.219086 2.480897 0.000000 1.408347 2.261445 1.359651 2.593118 2.251944 0.000000 2.391354 4.140638 4.577025 1.391075 2.794940 3.769938 0.000000 2.477525 2.523366 3.620252 2.882863 1.422487 3.606369 2.451750 0.000000 2.530329 4.817653 4.463819 1.510702 3.861994 3.159451 2.544935 4.393501 0.000000 2.810255 3.730939 4.584852 2.480384 2.420069 4.182444 1.438518 1.390909 3.878176 0.000000 2.620442 3.694515 2.503923 3.327025 3.726904 1.498887 4.689027 5.027778 3.186293 5.407463 0.000000 3.377888 5.232712 5.611144 2.132156 3.888571 4.696717 1.093636 3.437219 2.728933 2.197833 5.425550 0.000000 3.454990 2.813568 4.130429 3.974425 2.164357 4.413964 3.464594 1.092286 5.484836 2.188339 5.890760 4.370733 0.000000 2.869760 5.027062 4.496079 2.180493 4.231850 3.183316 3.278590 4.912442 1.104625 4.528101 2.928202 3.496402 5.979786 0.000000 3.428153 5.715092 5.499417 2.141548 4.622220 4.227807 2.622834 4.874004 1.101491 4.060119 4.272782 2.341322 5.953718 1.783625 0.000000 2.869766 5.026823 4.496584 2.180498 4.231838 3.183275 3.278556 4.912372 1.104623 4.528033 2.928013 3.496309 5.979643 1.783661 1.783621 0.000000 3.903602 4.663815 5.624692 3.454844 3.421431 5.275163 2.193998 2.161783 4.738368 1.093952 6.493904 2.520418 2.542495 5.414847 4.722724 5.414705 0.000000 3.010401 4.333330 3.242155 3.428789 4.216656 2.180208 4.784379 5.417595 3.012664 5.641327 1.104365 5.401306 6.330866 2.387566 4.021894 2.981722 6.697076 0.000000 3.448997 3.916057 2.539628 4.351510 4.301962 2.097762 5.678252 5.690370 4.287473 6.256746 1.101624 6.473165 6.435156 3.975072 5.371460 3.975199 7.350669 1.785014 0.000000 3.010840 4.332835 3.242543 3.429608 4.216755 2.180288 4.785073 5.417743 3.013875 5.641736 1.104371 5.402095 6.330806 2.983256 4.023084 2.388526 6.697433 1.789845 1.785026 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6546085 1.2583337 0.7213231</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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3570 NPrTT= 18403 LenC2= 3451 LenP2D= 12540.</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= 128 RedAO= T EigKep= 1.22D-03 NBF= 128</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-473.650503468401</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.663266585617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012763117216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.790120348516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126853762899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.796440122815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006319774298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.841079887177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044639764362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.844886446843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003806559667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.845236279726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000349832882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.845264039148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027759422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.845269771081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005731933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.845173058508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000096712573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.845173126135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.845173184278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.845173268194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.845173275803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.845173276940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.845173276981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.845173276996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.845173276995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-473.845173277</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.718617008537e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.271526789738e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.408064742191e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=35227454.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69278 IEndB=       69278 NGot=   939524096 MDV=   905369923</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   905369923 LenY=   905353098</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=   8256 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.32843505e+00 -2.21522198e+00 -2.66985003e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="20">7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003142477 0.006306542 -0.000010696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033030300 0.033343479 0.000115123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032644717 -0.026237791 -0.000127200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013834655 0.002802714 -0.000002746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001630519 -0.012624831 -0.000066832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022256330 0.009298878 0.000089989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013554384 0.007914219 -0.000003748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024514858 0.019648153 -0.000009985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002414388 -0.014264117 -0.000001028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018296208 -0.016139224 -0.000003966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015568631 -0.007638401 0.000013378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000788895 -0.004506934 0.000003948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000853833 0.001117619 0.000002832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001747078 -0.000580249 -0.001283256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002778690 0.002722477 -0.000000199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001746155 -0.000581201 0.001283982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002067674 0.002313823 0.000004476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000186504 -0.003005060 -0.001485933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004825053 0.003122190 -0.000002792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000183396 -0.003012286 0.001484655</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.033343479</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011106815</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-473.850843657702</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.850880158862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036501160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.850858204034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021954827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.850886235052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028031018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.850887148058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000913006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.850887215779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.850887222584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.850887222814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.850887222872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.850887222876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-473.850887223</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.716103437513e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.265265777960e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.378307488150e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=35227454.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69278 IEndB=       69278 NGot=   939524096 MDV=   905369923</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   905369923 LenY=   905353098</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=   8256 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="128">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="128">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="128">-14.087963 -14.014113 -14.007264 -9.980967 -9.970545 -9.970299 -9.929808 -9.928641 -9.928159 -9.924978 -9.914412 -0.981321 -0.872485 -0.779237 -0.743121 -0.721488 -0.672824 -0.640900 -0.602753 -0.581054 -0.540500 -0.479731 -0.459020 -0.443518 -0.439105 -0.408550 -0.400869 -0.393759 -0.379594 -0.378210 -0.366701 -0.353013 -0.334438 -0.311622 -0.293107 -0.250488 -0.243847 -0.200053 -0.196048 -0.079707 -0.043242 0.000842 0.056277 0.069837 0.078032 0.095233 0.107335 0.114183 0.125554 0.127885 0.131491 0.138515 0.146840 0.154359 0.169066 0.189106 0.200340 0.215408 0.226381 0.227429 0.242550 0.252550 0.257554 0.270878 0.271322 0.290770 0.308798 0.315077 0.329807 0.335398 0.347826 0.349754 0.361407 0.391664 0.395340 0.401418 0.406499 0.425008 0.427516 0.461908 0.470481 0.481384 0.491563 0.517993 0.546065 0.556166 0.568218 0.574564 0.601200 0.625157 0.628144 0.686099 0.697690 0.767550 0.775256 0.783463 0.836252 0.871347 0.900862 0.916691 0.953070 0.959715 0.982873 0.987898 1.033696 1.069794 1.090575 1.125766 1.133938 1.160860 1.193878 1.234046 1.307397 1.368431 1.390852 1.436574 1.496967 22.308966 22.447210 22.464954 22.537810 22.594915 22.623076 22.654313 22.720865 31.435007 31.510427 31.555030</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="128">22.044348 22.047266 22.047141 15.957485 15.953141 15.955451 15.955849 15.954917 15.954873 15.955591 15.955778 1.815083 1.996619 1.734669 1.770097 1.682179 1.524810 1.645862 1.696940 1.683121 1.548517 1.583478 1.442695 1.272269 1.073933 1.365913 1.312090 1.020089 1.034298 1.215422 1.239425 1.394092 1.419502 1.213706 1.382726 1.866585 1.433232 2.183624 1.472356 1.601188 1.697708 2.000335 1.113581 1.842542 1.334356 1.452271 1.409355 1.470723 1.421156 1.316400 1.150438 1.540271 1.549082 1.502040 1.470037 0.882067 1.053996 1.440966 1.861382 1.130215 1.761715 1.786624 1.245541 1.697549 1.615244 1.585017 1.323332 2.109206 1.879030 1.672291 2.210152 1.384118 1.694238 2.456503 1.439064 2.174682 1.536496 1.654039 2.387784 1.435059 2.074696 2.860613 2.613126 2.081461 2.745648 2.162620 2.008611 2.102633 3.104579 1.976942 2.110357 2.333470 2.248281 2.135759 1.973510 2.519903 2.990969 2.394904 2.901756 2.847157 2.838185 3.049559 2.820935 2.546397 2.974072 2.805437 2.891726 2.642655 2.777070 2.562795 2.506334 2.652136 3.959412 2.861403 2.961016 3.877990 4.186101 57.407905 57.411979 57.407807 57.405693 57.387718 57.394680 57.388064 57.385962 80.077029 80.080354 80.050034</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.716103437513D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT383.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Feb  8 04:39:10 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">N N N C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.340861 -0.098667 -0.122628 0.384685 0.156685 0.202930 -0.400944 -0.292672 -0.759104 -0.156828 -0.753690 0.239267 0.257970 0.236600 0.245256 0.236601 0.241098 0.227326 0.269660 0.227317</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="34">-9.97030 -9.92981 -9.92864 -9.92816 -9.92498 -9.91441 -0.98132 -0.87248 -0.77924 -0.74312 -0.72149 -0.67282 -0.64090 -0.60275 -0.58105 -0.54050 -0.47973 -0.45902 -0.44352 -0.43911 -0.40855 -0.40087 -0.39376 -0.37959 -0.37821 -0.36670 -0.35301 -0.33444 -0.31162 -0.29311 -0.25049 -0.24385 -0.20005 -0.19605</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="89">-0.07971 -0.04324 0.00084 0.05628 0.06984 0.07803 0.09523 0.10734 0.11418 0.12555 0.12789 0.13149 0.13851 0.14684 0.15436 0.16907 0.18911 0.20034 0.21541 0.22638 0.22743 0.24255 0.25255 0.25755 0.27088 0.27132 0.29077 0.30880 0.31508 0.32981 0.33540 0.34783 0.34975 0.36141 0.39166 0.39534 0.40142 0.40650 0.42501 0.42752 0.46191 0.47048 0.48138 0.49156 0.51799 0.54606 0.55617 0.56822 0.57456 0.60120 0.62516 0.62814 0.68610 0.69769 0.76755 0.77526 0.78346 0.83625 0.87135 0.90086 0.91669 0.95307 0.95971 0.98287 0.98790 1.03370 1.06979 1.09058 1.12577 1.13394 1.16086 1.19388 1.23405 1.30740 1.36843 1.39085 1.43657 1.49697 22.30897 22.44721 22.46495 22.53781 22.59492 22.62308 22.65431 22.72086 31.43501 31.51043 31.55503</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="128">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="128">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="128">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   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  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="128">1.15926 0.83094 0.83761 0.72437 0.99809 0.99810 1.08527 0.13582 0.12772 0.41332 1.16008 0.82992 0.91136 0.82536 0.83450 1.09043 0.89437 0.00435 0.27080 0.29780 1.16010 0.82993 0.91262 0.82981 1.07800 0.88544 0.85101 0.26088 0.04620 0.29434 1.17440 0.81416 0.76595 0.29301 0.88120 0.86383 0.80653 -0.02501 -0.11354 0.19131 1.17442 0.81396 0.78441 0.26442 0.94577 0.77002 0.84863 -0.05499 0.05990 0.22076 1.17438 0.81418 0.77737 0.25775 0.78631 0.91015 0.85757 0.03730 -0.04980 0.22467 1.17434 0.81415 0.74912 0.53895 0.91437 0.92515 0.79102 0.10486 0.10429 0.25801 1.17435 0.81413 0.75247 0.54794 0.89770 0.96202 0.76657 0.03156 0.12644 0.22543 1.17417 0.81433 0.72362 0.72722 0.94697 0.86207 0.93319 0.19917 0.14260 0.21602 1.17440 0.81418 0.75649 0.50088 0.94536 0.90342 0.75815 0.12624 -0.06206 0.25021 1.17416 0.81435 0.72325 0.71651 0.91629 0.89963 0.92983 0.20350 0.17505 0.18936 0.51415 0.25434 0.50903 0.23239 0.50725 0.25615 0.50911 0.25158 0.50725 0.25615 0.51397 0.24497 0.50858 0.26486 0.50337 0.22521 0.50856 0.26484</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">N N N C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.310473 -0.118973 -0.148333 0.348150 0.172698 0.210117 -0.374249 -0.298608 -0.739355 -0.167275 -0.741940 0.231512 0.258573 0.236600 0.239308 0.236603 0.241057 0.226567 0.271418 0.226603</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.33997315e+00 -2.22219448e+00 4.21406661e-04</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">-3.4059 -5.6483 0.0011</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.5957</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.6361 -64.2816 -66.7789</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.1379 0.0031 -0.0008</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.9294 0.2839 -2.2134 -10.1379 0.0031 -0.0008</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-30.3159 -8.3440 0.0004 -21.9535 -11.7456 0.0136 6.1660 3.6331 -0.0039 -0.0033</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1080.7378 -908.2520 -82.1461 -25.6599 -0.0083 -14.1461 -0.0189 -0.0333 -0.0176 -335.2190 -221.4328 -164.9695 0.0082 -0.0159 3.8811</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">-473.8508872</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.394E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.525E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.434492,0.2110995,-1.6455916,-7.5372823,0.0022831,-0.0005872</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H9N3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.3399732 -2.2221945 0.0004214</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="0.19063827"
                        y3="-0.19858396"
                        z3="-0.00000877">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000554894 -0.000092412 0.000029501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000911288 -0.000691167 -0.000276275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.001663621 -0.000662398 0.000310434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000817219 -0.000165113 0.000016470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000494290 0.000608153 0.000117082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000597081 0.000759843 -0.000178067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000370099 -0.000674070 0.000006947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.001374166 -0.000724805 0.000023304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000016862 0.000658317 -0.000004826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000714849 0.000853488 0.000007598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000276372 0.000284383 -0.000035819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000082928 0.000207676 -0.000008904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000054069 0.000000613 -0.000004897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003303 -0.000100628 -0.000026708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000196272 -0.000103454 0.000000234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007698 -0.000099802 0.000028021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000067881 -0.000052592 -0.000010109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000013982 0.000050794 -0.000023116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000014721 -0.000127742 0.000003015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001067 0.000070915 0.000026114</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.96753284"
                        y3="1.96060741"
                        z3="0.00085855"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.05538569"
                        y3="1.06983579"
                        z3="-0.00098624"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.7970414"
                        y3="-1.20265936"
                        z3="-0.00017007"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.16016219"
                        y3="1.19509704"
                        z3="0.00003944"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.59893144"
                        y3="-0.21090527"
                        z3="0.00025316"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.12600874"
                        y3="-0.79164259"
                        z3="-0.00025524"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.52787645"
                        y3="1.58602794"
                        z3="0.00004526"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.39758216"
                        y3="-2.65959178"
                        z3="-0.00017032"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.50492336"
                        y3="0.59607431"
                        z3="-0.00013603"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.52472119"
                        y3="-1.38970734"
                        z3="0.00056144"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.89795323"
                        y3="-1.56633103"
                        z3="-0.00026283"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.75938203"
                        y3="2.65349876"
                        z3="0.00034445"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.19728136"
                        y3="-2.92620932"
                        z3="-0.89193747"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.30574162"
                        y3="-3.28291173"
                        z3="-0.00030785"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.1970548"
                        y3="-2.92628015"
                        z3="0.89172388"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.56554153"
                        y3="0.86406617"
                        z3="-0.00000238"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.40894869"
                        y3="-2.0267689"
                        z3="-0.89407278"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.5489791"
                        y3="-0.98415711"
                        z3="0.0001124"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.40943831"
                        y3="-2.02605789"
                        z3="0.89577239"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.1057</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H9N3/c1-6-4-3-5-8-10-9-7(2)11(6)8/h3-5H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,10,7,8,4,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:20NN2N2C3C3C3C3C3CC3CHHHHHHHHH/rB:;s2;s1;s1s2;s1s3;s4;s5;s4;s7s8;s6;s7;s8;s9;s9;s9;s10;s11;s11;s11;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000252128</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H9N3)]</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="N"
                        id="a1"
                        x3="0.19064"
                        y3="-0.19858"
                        z3="-0.00001"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.96753"
                        y3="1.96061"
                        z3="0.00086"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.05539"
                        y3="1.06984"
                        z3="-0.00099"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.79704"
                        y3="-1.20266"
                        z3="-0.00017"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.16016"
                        y3="1.1951"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.59893"
                        y3="-0.21091"
                        z3="0.00025"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.12601"
                        y3="-0.79164"
                        z3="-0.00026"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.52788"
                        y3="1.58603"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.39758"
                        y3="-2.65959"
                        z3="-0.00017"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.50492"
                        y3="0.59607"
                        z3="-0.00014"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.52472"
                        y3="-1.38971"
                        z3="0.00056"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.89795"
                        y3="-1.56633"
                        z3="-0.00026"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.75938"
                        y3="2.6535"
                        z3="0.00034"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.19728"
                        y3="-2.92621"
                        z3="-0.89194"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.30574"
                        y3="-3.28291"
                        z3="-0.00031"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.19706"
                        y3="-2.92628"
                        z3="0.89172"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.56554"
                        y3="0.86407"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.40895"
                        y3="-2.02677"
                        z3="-0.89407"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.54898"
                        y3="-0.98416"
                        z3="0.00011"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.40944"
                        y3="-2.02606"
                        z3="0.89577"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
               </bondArray>
               <formula concise="C8H9N3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.1057</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/C8H9N3/c1-6-4-3-5-8-10-9-7(2)11(6)8/h3-5H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,10,7,8,4,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:20NN2N2C3C3C3C3C3CC3CHHHHHHHHH/rB:;s2;s1;s1s2;s1s3;s4;s5;s4;s7s8;s6;s7;s8;s9;s9;s9;s10;s11;s11;s11;/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-25033.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=000252128-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">000252128</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001649 0.000455 0.008918 0.002655</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 NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.329510e-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">581.9738196053</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">128</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">300</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">128</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">39</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="0.190638"
                                 y3="-0.198584"
                                 z3="-0.000009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.967533"
                                 y3="1.960607"
                                 z3="0.000859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.055386"
                                 y3="1.069836"
                                 z3="-0.000986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.797041"
                                 y3="-1.202659"
                                 z3="-0.00017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.160162"
                                 y3="1.195097"
                                 z3="0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.598931"
                                 y3="-0.210905"
                                 z3="0.000253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.126009"
                                 y3="-0.791643"
                                 z3="-0.000255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.527876"
                                 y3="1.586028"
                                 z3="0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.397582"
                                 y3="-2.659592"
                                 z3="-0.00017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.504923"
                                 y3="0.596074"
                                 z3="-0.000136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.524721"
                                 y3="-1.389707"
                                 z3="0.000561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.897953"
                                 y3="-1.566331"
                                 z3="-0.000263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.759382"
                                 y3="2.653499"
                                 z3="0.000344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.197281"
                                 y3="-2.926209"
                                 z3="-0.891937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.305742"
                                 y3="-3.282912"
                                 z3="-0.000308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.197055"
                                 y3="-2.92628"
                                 z3="0.891724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.565542"
                                 y3="0.864066"
                                 z3="-0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.408949"
                                 y3="-2.026769"
                                 z3="-0.894073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.548979"
                                 y3="-0.984157"
                                 z3="0.000112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.409438"
                                 y3="-2.026058"
                                 z3="0.895772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                        </bondArray>
                        <formula concise="C8H9N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1057</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9N3/c1-6-4-3-5-8-10-9-7(2)11(6)8/h3-5H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,10,7,8,4,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:20NN2N2C3C3C3C3C3CC3CHHHHHHHHH/rB:;s2;s1;s1s2;s1s3;s4;s5;s4;s7s8;s6;s7;s8;s9;s9;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 2.294705 0.000000 2.255255 1.406023 0.000000 1.408430 3.622151 3.646995 0.000000 1.437153 1.362976 2.219086 2.480897 0.000000 1.408347 2.261444 1.359651 2.593117 2.251944 0.000000 2.391354 4.140638 4.577026 1.391075 2.794940 3.769938 0.000000 2.477525 2.523366 3.620252 2.882862 1.422487 3.606368 2.451751 0.000000 2.530329 4.817653 4.463820 1.510702 3.861994 3.159451 2.544935 4.393501 0.000000 2.810255 3.730938 4.584852 2.480383 2.420069 4.182443 1.438518 1.390910 3.878176 0.000000 2.620442 3.694515 2.503923 3.327024 3.726903 1.498887 4.689027 5.027777 3.186293 5.407462 0.000000 3.377888 5.232712 5.611145 2.132156 3.888571 4.696716 1.093636 3.437220 2.728933 2.197833 5.425550 0.000000 3.454990 2.813568 4.130429 3.974425 2.164357 4.413964 3.464595 1.092286 5.484837 2.188339 5.890760 4.370733 0.000000 2.869759 5.027061 4.496079 2.180493 4.231849 3.183316 3.278589 4.912441 1.104624 4.528100 2.928202 3.496402 5.979786 0.000000 3.428153 5.715092 5.499418 2.141548 4.622220 4.227807 2.622834 4.874005 1.101491 4.060119 4.272783 2.341321 5.953719 1.783625 0.000000 2.869766 5.026822 4.496584 2.180498 4.231838 3.183275 3.278556 4.912372 1.104622 4.528032 2.928012 3.496309 5.979644 1.783661 1.783622 0.000000 3.903603 4.663815 5.624693 3.454844 3.421432 5.275163 2.193998 2.161784 4.738369 1.093953 6.493905 2.520418 2.542496 5.414847 4.722724 5.414705 0.000000 3.010401 4.333330 3.242156 3.428789 4.216656 2.180209 4.784380 5.417595 3.012664 5.641327 1.104365 5.401306 6.330867 2.387566 4.021895 2.981722 6.697076 0.000000 3.448997 3.916057 2.539628 4.351509 4.301962 2.097762 5.678252 5.690370 4.287473 6.256745 1.101624 6.473165 6.435156 3.975072 5.371461 3.975199 7.350669 1.785014 0.000000 3.010840 4.332835 3.242543 3.429607 4.216755 2.180288 4.785073 5.417742 3.013874 5.641735 1.104371 5.402095 6.330806 2.983256 4.023084 2.388526 6.697433 1.789845 1.785026 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H9N3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.18405"
                                 y3="0.039762"
                                 z3="-0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.527294"
                                 y3="-2.229127"
                                 z3="0.000841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.767291"
                                 y3="-1.566327"
                                 z3="-0.001004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.59007"
                                 y3="1.216373"
                                 z3="-0.000188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.430465"
                                 y3="-1.259384"
                                 z3="0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.567976"
                                 y3="-0.221365"
                                 z3="0.000235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.973528"
                                 y3="1.070991"
                                 z3="-0.000273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.848035"
                                 y3="-1.377546"
                                 z3="0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.084449"
                                 y3="2.568129"
                                 z3="-0.000188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.614465"
                                 y3="-0.21685"
                                 z3="-0.000154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.704869"
                                 y3="0.755434"
                                 z3="0.000543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.580513"
                                 y3="1.98072"
                                 z3="-0.000281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.282236"
                                 y3="-2.379823"
                                 z3="0.000326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.719735"
                                 y3="2.714275"
                                 z3="-0.891955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.68553"
                                 y3="3.355793"
                                 z3="-0.000326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.719527"
                                 y3="2.714389"
                                 z3="0.891706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.706924"
                                 y3="-0.273987"
                                 z3="-0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.714889"
                                 y3="1.402853"
                                 z3="-0.894091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.630989"
                                 y3="0.158879"
                                 z3="0.000094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.715231"
                                 y3="1.40206"
                                 z3="0.895754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                        </bondArray>
                        <formula concise="C8H9N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1057</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9N3/c1-6-4-3-5-8-10-9-7(2)11(6)8/h3-5H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,10,7,8,4,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:20NN2N2C3C3C3C3C3CC3CHHHHHHHHH/rB:;s2;s1;s1s2;s1s3;s4;s5;s4;s7s8;s6;s7;s8;s9;s9;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6546085 1.2583339 0.7213232</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3570 NPrTT= 18403 LenC2= 3451 LenP2D= 12540.</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= 128 RedAO= T EigKep= 1.22D-03 NBF= 128</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-473.662351812376</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.667683192459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005331380083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.792390901274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124707708815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.799895690445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007504789172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.845717557363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045821866918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.850453729295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004736171931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.850832063741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000378334446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.850860292310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028228569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.850865662490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005370180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.850860320783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005341707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.850860432619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.850860496139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.850860554419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.850860566328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.850860567892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.850860567935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.850860567955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-473.850860567953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-473.850860568</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.716105617238e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.265266342891e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.378311009938e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=35227666.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69490 IEndB=       69490 NGot=   939524096 MDV=   905369711</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   905369711 LenY=   905352886</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=   8256 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     21 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523764 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=35164198.</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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 0 Test12= 5.51D-15 1.59D-09 XBig12= 3.39D+02 1.26D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 60 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 1 Test12= 5.51D-15 1.59D-09 XBig12= 1.40D+02 2.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 5.51D-15 1.59D-09 XBig12= 7.50D-01 9.04D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 5.51D-15 1.59D-09 XBig12= 3.92D-04 2.41D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">41 vectors produced by pass 4 Test12= 5.51D-15 1.59D-09 XBig12= 6.50D-08 2.95D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 5.51D-15 1.59D-09 XBig12= 7.52D-12 2.82D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.51D-15 1.59D-09 XBig12= 7.98D-16 4.40D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 291 with 63 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 103.67 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">139.664 1.754 119.463 -0.004 -0.004 51.889</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">293.688 24.212 264.755 -0.004 -0.012 82.635</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">PT623.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Feb  8 04:41:51 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-14.08796 -14.01411 -14.00726 -9.98095 -9.97054 -9.97029 -9.92980 -9.92863 -9.92815 -9.92497 -9.91441 -0.98132 -0.87248 -0.77923 -0.74312 -0.72148 -0.67282 -0.64090 -0.60275 -0.58105 -0.54050 -0.47973 -0.45901 -0.44351 -0.43910 -0.40855 -0.40087 -0.39376 -0.37959 -0.37821 -0.36670 -0.35301 -0.33443 -0.31161 -0.29310 -0.25048 -0.24384 -0.20005 -0.19604</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="89">-0.07970 -0.04324 0.00084 0.05628 0.06984 0.07807 0.09524 0.10734 0.11420 0.12557 0.12789 0.13150 0.13851 0.14684 0.15437 0.16907 0.18914 0.20031 0.21540 0.22638 0.22748 0.24256 0.25254 0.25767 0.27091 0.27132 0.29080 0.30875 0.31512 0.32993 0.33541 0.34780 0.34978 0.36148 0.39165 0.39537 0.40142 0.40646 0.42500 0.42753 0.46192 0.47047 0.48139 0.49158 0.51802 0.54606 0.55621 0.56818 0.57454 0.60119 0.62514 0.62812 0.68607 0.69770 0.76757 0.77525 0.78344 0.83630 0.87134 0.90087 0.91670 0.95306 0.95971 0.98295 0.98790 1.03371 1.06980 1.09055 1.12582 1.13393 1.16087 1.19391 1.23405 1.30738 1.36844 1.39087 1.43660 1.49702 22.30898 22.44721 22.46497 22.53782 22.59493 22.62307 22.65432 22.72087 31.43501 31.51043 31.55503</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="20">N N N C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="20">-0.310523 -0.118963 -0.148295 0.348377 0.172791 0.210018 -0.374417 -0.298740 -0.739277 -0.167271 -0.741861 0.231545 0.258561 0.236571 0.239305 0.236574 0.241069 0.226547 0.271408 0.226584</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">N N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.310523 -0.118963 -0.148295 0.348377 0.172791 0.210018 -0.142873 -0.040180 -0.026828 0.073798 -0.017322</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">8.83346883e-01 2.43997525e+00 4.21084472e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.39664464e+02 1.75445087e+00 1.19462962e+02 -4.06774729e-03 -3.69147484e-03 5.18887137e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-17.7063 -7.1724 -0.0004 0.0006 0.0010 12.3861 64.3934 111.3846 192.2821</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="54">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="54">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="54">63.9268 111.2635 192.2740 224.1414 238.5615 262.1753 309.2094 313.6486 479.1164 492.4452 504.4012 581.4840 581.9271 630.5939 650.5268 713.6607 736.7637 784.8733 835.7778 884.3425 952.1305 970.7103 976.0914 1024.0417 1032.9777 1040.4142 1050.1609 1073.9331 1085.0086 1158.9051 1238.2353 1261.3976 1314.6245 1331.8025 1385.5816 1398.8482 1408.3955 1450.3242 1458.8591 1468.5745 1479.0197 1483.2671 1506.0295 1544.5749 1634.7194 2987.1856 2996.9545 3067.1713 3080.3465 3106.0422 3112.8248 3154.6473 3171.6820 3193.0288</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="54">1.7566 1.3931 2.3444 3.9765 1.2812 3.0331 4.0840 2.8041 5.0262 4.6663 3.7602 5.0291 3.5417 4.7828 7.4457 6.1538 3.2463 1.5374 4.7715 1.3508 2.3553 1.3094 2.0999 6.1028 3.9838 1.4637 1.4755 1.6378 2.7255 1.5722 3.8473 1.8311 4.3278 2.5711 2.0600 1.3516 1.3085 2.5570 1.0462 1.5944 1.0452 1.1825 3.4329 7.4050 6.6442 1.0380 1.0372 1.0989 1.0983 1.0984 1.0970 1.0881 1.0936 1.0982</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="54">0.0042 0.0102 0.0511 0.1177 0.0430 0.1228 0.2301 0.1625 0.6798 0.6667 0.5637 1.0019 0.7066 1.1205 1.8565 1.8466 1.0382 0.5580 1.9638 0.6224 1.2580 0.7269 1.1787 3.7706 2.5045 0.9335 0.9588 1.1129 1.8904 1.2441 3.4755 1.7166 4.4068 2.6869 2.3302 1.5583 1.5292 3.1689 1.3119 2.0260 1.3471 1.5329 4.5875 10.4086 10.4612 5.4572 5.4885 6.0908 6.1403 6.2436 6.2629 6.3799 6.4814 6.5968</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="54">0.3839 1.3963 6.0210 0.5031 1.4363 1.5038 0.5204 2.2624 0.5466 3.1985 0.0002 0.9658 0.0661 1.6947 0.5336 2.5298 14.2241 65.5382 0.3645 0.0375 0.0687 0.5814 1.4488 4.2866 15.6934 0.5345 8.5091 12.5624 5.5122 7.3932 7.1768 0.3469 29.1297 18.5384 15.2888 0.3837 26.6311 7.2307 1.5703 31.0722 39.7950 0.6122 9.9215 17.2098 17.0604 0.8617 43.2698 0.3455 31.7133 17.2556 1.4453 8.7839 8.4436 5.0299</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="20">7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3240">0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.16 0.00 0.00 -0.07 0.00 0.00 -0.16 0.00 0.00 -0.06 0.00 0.00 0.00 -0.28 -0.01 0.36 0.00 0.00 -0.08 0.28 0.01 0.36 0.00 0.00 -0.11 -0.10 -0.29 -0.38 0.00 0.00 0.12 0.10 0.29 -0.38 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 0.10 0.00 0.00 0.04 0.00 0.00 0.02 -0.27 -0.18 0.09 0.00 0.00 -0.46 0.27 0.18 0.09 0.00 0.00 0.14 -0.26 -0.23 -0.07 0.00 0.00 0.51 0.27 0.23 -0.07 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 0.00 0.07 0.00 0.00 0.18 0.00 0.00 -0.18 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 0.31 0.00 0.00 -0.33 0.28 0.02 -0.27 0.00 0.00 0.18 -0.28 -0.02 -0.27 0.00 0.00 0.03 -0.08 -0.27 -0.28 0.00 0.00 0.18 0.08 0.28 -0.28 0.00 0.00 0.32 0.00 0.00 -0.11 0.00 0.00 -0.17 0.00 0.00 0.17 0.00 0.00 0.17 0.00 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 -0.10 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 -0.23 0.00 0.00 -0.13 0.22 -0.12 -0.28 0.00 0.00 -0.02 -0.22 0.12 -0.28 0.00 0.00 -0.38 -0.06 -0.24 -0.23 0.00 0.00 0.16 0.06 0.24 -0.23 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.10 0.00 0.00 0.20 0.29 0.22 -0.12 0.00 0.00 0.51 -0.29 -0.22 -0.12 0.00 0.00 0.07 -0.22 -0.20 -0.10 0.00 0.00 0.41 0.22 0.20 -0.10 -0.04 0.07 0.00 0.03 0.04 0.00 0.02 -0.01 0.00 0.06 0.04 0.00 -0.02 0.07 0.00 -0.05 0.00 0.00 0.06 -0.04 0.00 -0.03 0.00 0.00 0.20 0.11 0.00 0.03 -0.05 0.00 -0.24 -0.21 0.00 0.08 -0.06 0.00 -0.11 -0.03 0.00 0.21 0.17 0.00 0.28 0.03 0.00 0.21 0.17 0.00 0.03 -0.09 0.00 -0.38 -0.21 0.00 -0.10 -0.42 0.00 -0.38 -0.21 0.00 0.00 0.00 -0.09 0.00 0.00 0.24 0.00 0.00 -0.13 0.00 0.00 0.09 0.00 0.00 0.17 0.00 0.00 -0.30 0.00 0.00 0.15 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.15 0.00 0.00 0.08 0.00 0.00 0.28 0.00 0.00 -0.22 0.04 -0.08 -0.05 0.00 0.00 -0.05 -0.04 0.08 -0.05 0.00 0.00 -0.40 -0.33 0.09 0.15 0.00 0.00 0.38 0.33 -0.09 0.15 0.07 0.03 0.00 -0.04 0.07 0.00 0.01 0.13 0.00 0.11 -0.01 0.00 0.01 0.02 0.00 0.04 0.12 0.00 0.11 -0.02 0.00 0.01 -0.03 0.00 -0.17 -0.18 0.00 0.06 -0.05 0.00 -0.12 -0.04 0.00 0.13 -0.03 0.00 -0.02 -0.04 0.00 -0.23 -0.38 0.00 -0.42 0.06 0.00 -0.23 -0.38 0.00 0.06 -0.10 0.00 -0.28 -0.05 0.00 0.03 -0.27 0.00 -0.28 -0.05 0.00 0.09 0.07 0.00 0.03 0.02 0.00 0.09 0.05 0.00 -0.06 0.20 0.00 0.02 -0.03 0.00 0.17 0.02 0.00 -0.07 -0.07 0.00 -0.06 -0.23 0.00 -0.17 0.27 0.00 -0.17 -0.18 0.00 0.13 -0.12 0.00 0.14 -0.21 0.00 -0.11 -0.25 0.00 -0.18 0.23 0.00 -0.21 0.30 0.00 -0.18 0.23 0.00 -0.17 -0.13 0.00 0.04 -0.13 0.00 0.22 -0.26 0.00 0.04 -0.13 0.00 -0.14 0.11 0.00 0.23 0.11 0.00 0.10 -0.15 0.00 0.01 0.01 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               </property>
               <property dictRef="cc:thermochemistry">
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                  </list>
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               <property dictRef="cc:zeropoint">
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               </property>
               <property>
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                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.967533"
                        y3="1.960607"
                        z3="0.000859"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.055386"
                        y3="1.069836"
                        z3="-0.000986"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.797041"
                        y3="-1.202659"
                        z3="-0.00017"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.160162"
                        y3="1.195097"
                        z3="0.000039"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.598931"
                        y3="-0.210905"
                        z3="0.000253"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.126009"
                        y3="-0.791643"
                        z3="-0.000255"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.527876"
                        y3="1.586028"
                        z3="0.000045"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.397582"
                        y3="-2.659592"
                        z3="-0.00017"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.504923"
                        y3="0.596074"
                        z3="-0.000136"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.524721"
                        y3="-1.389707"
                        z3="0.000561"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.897953"
                        y3="-1.566331"
                        z3="-0.000263"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.759382"
                        y3="2.653499"
                        z3="0.000344"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.197281"
                        y3="-2.926209"
                        z3="-0.891937"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.305742"
                        y3="-3.282912"
                        z3="-0.000308"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.197055"
                        y3="-2.92628"
                        z3="0.891724"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.565542"
                        y3="0.864066"
                        z3="-0.000002"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.408949"
                        y3="-2.026769"
                        z3="-0.894073"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.548979"
                        y3="-0.984157"
                        z3="0.000112"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.409438"
                        y3="-2.026058"
                        z3="0.895772"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.1057</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H9N3/c1-6-4-3-5-8-10-9-7(2)11(6)8/h3-5H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,10,7,8,4,6,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:20NN2N2C3C3C3C3C3CC3CHHHHHHHHH/rB:;s2;s1;s1s2;s1s3;s4;s5;s4;s7s8;s6;s7;s8;s9;s9;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
