<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000254916</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-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="1.51558"
                        y3="0.92182"
                        z3="-0.03691"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.9503"
                        y3="-1.8830"
                        z3="0.03152"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.38878"
                        y3="-1.41119"
                        z3="0.01755"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.19244"
                        y3="0.93456"
                        z3="-0.04087"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.70913"
                        y3="2.74121"
                        z3="-0.08257"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.68282"
                        y3="-0.89004"
                        z3="-0.00518"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.21567"
                        y3="0.45536"
                        z3="-0.02694"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.10184"
                        y3="-0.94766"
                        z3="0.00724"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.90492"
                        y3="1.38607"
                        z3="-0.05064"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.48863"
                        y3="0.01741"
                        z3="-0.01354"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.18312"
                        y3="-1.4092"
                        z3="0.02123"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.37986"
                        y3="-0.45024"
                        z3="-0.00843"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.91092"
                        y3="0.46448"
                        z3="-0.02282"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.00499"
                        y3="-2.13895"
                        z3="0.03982"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.99661"
                        y3="1.56316"
                        z3="-0.04987"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.44367"
                        y3="0.12214"
                        z3="0.87611"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.44593"
                        y3="0.07814"
                        z3="-0.90237"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.49287"
                        y3="3.37496"
                        z3="-0.10007"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.22562"
                        y3="3.1232"
                        z3="-0.09132"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.44464"
                        y3="-0.23274"
                        z3="-0.01162"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.88325"
                        y3="-1.87778"
                        z3="0.02839"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
               </bondArray>
               <formula concise="C7H8N6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.11509999999998</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/C7H8N6/c1-3-2-10-6-4(11-3)5(8)12-7(9)13-6/h2H,8-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,10,7,9,8,12,5,6,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2,13.2/rA:21N2N2N2N2NNC3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s1;s2s3s7;s4s5s7;s1;s2s10;s3s4s6;s10;s11;s13;s13;s13;s5;s5;s6;s6;/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-356.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=000254916.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">000254916</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">2 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 10 10 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">7 10 8 11 8 12 9 12 9 18 19 12 20 21 8 9 11 13 14 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.3811 1.3286 1.408 1.3208 1.3679 1.3807 1.3644 1.3978 1.3696 1.0081 1.0098 1.3752 1.0062 1.0084 1.4389 1.4569 1.4594 1.4909 1.0992 1.1023 1.0996 1.0996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">7 8 8 9 9 9 18 12 12 20 1 1 8 2 2 3 4 4 5 1 1 11 2 2 10 3 3 4 10 10 10 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">10 11 12 12 18 19 19 20 21 21 8 9 9 3 7 7 5 7 7 11 13 13 10 14 14 4 6 6 15 16 17 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">117.3404 117.3262 116.062 117.0348 120.7515 120.4514 118.797 120.5591 120.1089 119.3124 122.4914 120.5355 116.9732 118.5414 118.8989 122.5597 117.5479 120.9503 121.5019 120.8321 119.6314 119.5366 123.1111 117.3614 119.5275 126.4199 117.2248 116.3551 111.9115 111.3308 111.3325 107.0192 107.0215 107.9864</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">10 10 7 7 11 11 8 8 12 12 8 8 12 12 9 9 18 18 19 19 20 20 21 21 1 1 9 9 1 1 8 8 1 1 13 13 1 1 1 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">7 7 10 10 8 8 11 11 8 8 12 12 9 9 12 12 9 9 9 9 12 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">8 9 11 13 3 7 10 14 2 7 4 6 5 7 3 6 4 7 4 7 3 4 3 4 2 3 2 3 4 5 4 5 2 14 2 14 15 16 17 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">0.0017 179.9775 -0.0016 -179.9969 -179.9842 -0.004 0.0043 -179.9787 -179.9488 0.0718 -0.1501 179.6988 179.9914 -0.0485 0.1397 -179.7103 -0.1287 179.9114 -179.9746 0.0655 179.2239 -0.9119 0.845 -179.2908 0.0011 179.9805 -179.9755 0.0038 -179.9931 -0.0345 -0.016 179.9426 -0.0015 179.9811 179.9938 -0.0236 -0.0095 119.7101 -119.7332 179.9952 -60.2852 60.2715</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">108</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 4465 NPrTT= 23302 LenC2= 4173 LenP2D= 14681.</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= 146 RedAO= T EigKep= 1.10D-03 NBF= 146</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 5 out of a maximum of 108</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="57">0.00886 0.01335 0.01484 0.01577 0.01663 0.01764 0.01792 0.01858 0.01911 0.01943 0.01999 0.02020 0.02094 0.02094 0.02306 0.04677 0.07198 0.07399 0.11060 0.15122 0.16000 0.16000 0.16000 0.16022 0.16053 0.16190 0.17704 0.23136 0.24561 0.25000 0.25000 0.25000 0.25037 0.25314 0.26934 0.31672 0.33450 0.33544 0.33727 0.33799 0.33859 0.36188 0.37198 0.40445 0.44141 0.45272 0.46011 0.46253 0.46460 0.47011 0.48532 0.48806 0.50927 0.51483 0.54686 0.56574 0.59468</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.21827742D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00176627 0.00000635 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000378 0.00000138 0.00000138</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="98">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="98">2.59487 2.56454 2.63200 2.54821 2.59560 2.57814 2.55252 2.62962 2.58010 1.92182 1.92863 2.59543 1.92004 1.92116 2.72324 2.75630 2.72285 2.85472 2.07380 2.08090 2.09007 2.09009 2.04116 2.03013 2.01201 2.03119 2.09392 2.05439 2.13487 2.08307 2.07080 2.12931 2.15756 2.08590 2.03972 2.07379 2.07627 2.13312 2.10293 2.11528 2.06497 2.08553 2.07684 2.12081 2.17572 2.02509 2.08238 2.23504 2.04041 2.00770 1.91508 1.94386 1.94372 1.89513 1.89507 1.86939 -0.00072 -3.14154 -0.00051 3.14090 -3.14041 -0.00073 -0.00049 -3.14129 3.13909 -0.00053 0.00293 3.13497 -3.13973 0.00080 -0.00309 -3.13528 -0.00075 -3.14131 3.14030 -0.00025 -3.13664 -0.00335 0.00358 3.13687 0.00139 3.14101 -3.14095 -0.00133 -3.14113 -0.00058 0.00118 -3.14146 0.00117 -3.14124 -3.14023 0.00054 0.00056 2.09944 -2.09817 -3.14122 -1.04233 1.04324</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="98">-0.00004 -0.00013 -0.00013 -0.00015 -0.00003 -0.00021 0.00000 0.00027 -0.00004 0.00007 -0.00005 -0.00019 0.00004 0.00004 0.00005 -0.00010 0.00016 -0.00011 -0.00001 0.00006 0.00003 0.00002 0.00007 0.00010 0.00001 -0.00007 0.00003 0.00020 -0.00023 0.00003 0.00012 -0.00015 -0.00004 0.00009 -0.00004 -0.00002 -0.00003 0.00005 -0.00011 0.00006 0.00005 -0.00005 0.00007 -0.00002 -0.00005 0.00003 0.00003 0.00000 0.00012 -0.00012 0.00006 0.00005 0.00004 -0.00008 -0.00007 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00007 0.00002 0.00001 -0.00003 0.00011 0.00002 -0.00016 0.00034 -0.00011 -0.00005 0.00018 -0.00031 0.00004 -0.00002 0.00005 0.00000 -0.00026 0.00017 -0.00018 0.00025 -0.00004 0.00005 -0.00001 0.00008 -0.00003 0.00002 -0.00006 -0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="98">0.00040 -0.00020 0.00042 -0.00015 -0.00025 0.00025 0.00010 -0.00066 -0.00005 0.00013 0.00008 0.00010 0.00005 0.00010 -0.00014 -0.00012 0.00016 0.00030 0.00004 -0.00007 0.00006 0.00006 -0.00019 -0.00035 -0.00026 -0.00002 -0.00028 -0.00065 0.00094 -0.00026 -0.00030 0.00056 0.00008 -0.00024 0.00016 -0.00014 0.00012 0.00002 -0.00006 -0.00020 0.00026 0.00006 0.00034 -0.00040 0.00029 0.00017 -0.00046 0.00030 -0.00078 0.00049 -0.00017 -0.00030 -0.00032 0.00051 0.00051 -0.00019 0.00037 -0.00026 0.00010 0.00010 -0.00109 0.00021 0.00025 -0.00034 0.00158 0.00025 -0.00246 0.00521 -0.00148 -0.00066 0.00269 -0.00486 0.00050 -0.00030 0.00078 -0.00002 -0.00418 0.00248 -0.00279 0.00387 -0.00054 0.00080 0.00007 0.00141 -0.00060 0.00021 -0.00118 -0.00037 -0.00043 0.00019 -0.00043 0.00018 -0.00008 0.00026 -0.00040 -0.00007 0.00026 -0.00040</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="98">-0.00055 0.00000 -0.00063 -0.00008 0.00028 -0.00045 -0.00004 0.00122 0.00005 -0.00012 -0.00021 -0.00029 -0.00005 -0.00012 0.00023 0.00001 0.00014 -0.00069 -0.00005 0.00021 -0.00007 -0.00006 0.00042 0.00072 0.00041 -0.00004 0.00051 0.00166 -0.00217 0.00053 0.00084 -0.00136 -0.00023 0.00054 -0.00031 0.00016 -0.00022 0.00006 -0.00027 0.00039 -0.00012 -0.00010 -0.00029 0.00038 -0.00059 -0.00010 0.00070 -0.00051 0.00136 -0.00084 0.00047 0.00060 0.00058 -0.00104 -0.00105 0.00036 0.00018 0.00002 0.00012 0.00011 -0.00039 0.00020 0.00010 -0.00011 0.00055 -0.00006 -0.00049 0.00140 -0.00044 -0.00017 0.00062 -0.00126 0.00022 -0.00004 0.00017 -0.00009 -0.00076 0.00089 -0.00075 0.00090 -0.00036 0.00025 -0.00020 0.00041 -0.00013 0.00013 -0.00029 -0.00003 -0.00028 -0.00006 -0.00027 -0.00005 0.00020 -0.00041 0.00083 0.00019 -0.00042 0.00082</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="98">-0.00015 -0.00020 -0.00021 -0.00023 0.00004 -0.00019 0.00006 0.00056 -0.00001 0.00000 -0.00014 -0.00019 -0.00001 -0.00002 0.00010 -0.00011 0.00029 -0.00040 -0.00002 0.00014 -0.00001 -0.00001 0.00023 0.00036 0.00015 -0.00007 0.00023 0.00100 -0.00124 0.00027 0.00054 -0.00081 -0.00015 0.00030 -0.00014 0.00002 -0.00010 0.00008 -0.00033 0.00019 0.00014 -0.00003 0.00005 -0.00002 -0.00031 0.00007 0.00024 -0.00020 0.00058 -0.00034 0.00030 0.00029 0.00026 -0.00053 -0.00053 0.00017 0.00055 -0.00024 0.00022 0.00021 -0.00148 0.00041 0.00035 -0.00046 0.00214 0.00019 -0.00295 0.00661 -0.00192 -0.00083 0.00330 -0.00611 0.00072 -0.00034 0.00095 -0.00011 -0.00494 0.00338 -0.00354 0.00477 -0.00090 0.00105 -0.00013 0.00182 -0.00073 0.00034 -0.00147 -0.00040 -0.00071 0.00013 -0.00070 0.00014 0.00013 -0.00015 0.00043 0.00012 -0.00016 0.00043</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="98">2.59472 2.56435 2.63179 2.54798 2.59564 2.57794 2.55258 2.63018 2.58010 1.92183 1.92849 2.59524 1.92003 1.92114 2.72334 2.75619 2.72315 2.85432 2.07378 2.08104 2.09007 2.09008 2.04139 2.03049 2.01216 2.03112 2.09416 2.05540 2.13363 2.08334 2.07134 2.12850 2.15741 2.08620 2.03958 2.07382 2.07617 2.13320 2.10260 2.11547 2.06511 2.08550 2.07689 2.12080 2.17542 2.02516 2.08261 2.23484 2.04099 2.00736 1.91537 1.94415 1.94397 1.89460 1.89454 1.86955 -0.00017 3.14140 -0.00029 3.14111 3.14130 -0.00032 -0.00014 3.14144 3.14122 -0.00034 -0.00002 3.14159 3.14153 -0.00003 0.00021 -3.14140 -0.00003 3.14154 3.14125 -0.00037 -3.14158 0.00003 0.00004 -3.14154 0.00050 -3.14112 -3.14107 0.00049 3.14132 -0.00024 -0.00029 3.14133 0.00047 -3.14111 -3.14093 0.00068 0.00068 2.09929 -2.09774 -3.14110 -1.04249 1.04366</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">0.000339 0.000103 0.009102 0.001766</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">-5.966997e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 10 10 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">7 10 8 11 8 12 9 12 9 18 19 12 20 21 8 9 11 13 14 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.3731 1.3571 1.3928 1.3485 1.3735 1.3643 1.3507 1.3915 1.3653 1.017 1.0206 1.3734 1.016 1.0166 1.4411 1.4586 1.4409 1.5107 1.0974 1.1012 1.106 1.106</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">7 8 8 9 9 9 18 12 12 20 1 1 8 2 2 3 4 4 5 1 1 11 2 2 10 3 3 4 10 10 10 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">10 11 12 12 18 19 19 20 21 21 8 9 9 3 7 7 5 7 7 11 13 13 10 14 14 4 6 6 15 16 17 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">116.9497 116.3178 115.2798 116.3784 119.973 117.7081 122.3189 119.3514 118.6483 122.0003 123.6193 119.5134 116.8673 118.8196 118.9613 122.219 120.4893 121.1967 118.3141 119.4921 118.9943 121.5136 124.6597 116.0289 119.3114 128.0586 116.9067 115.0327 109.7258 111.3748 111.3668 108.5829 108.5796 107.1079</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">10 10 7 7 11 11 8 8 12 12 8 8 12 12 9 9 18 18 19 19 20 20 21 21 1 1 9 9 1 1 8 8 1 1 13 13 1 1 1 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">7 7 10 10 8 8 11 11 8 8 12 12 9 9 12 12 9 9 9 9 12 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">8 9 11 13 3 7 10 14 2 7 4 6 5 7 3 6 4 7 4 7 3 4 3 4 2 3 2 3 4 5 4 5 2 14 2 14 15 16 17 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">-0.041 180.0028 -0.0292 179.9605 180.0678 -0.0417 -0.0281 180.0175 179.8565 -0.0303 0.1679 179.6207 180.1066 0.0456 -0.1772 -179.6386 -0.0428 180.0165 179.9261 -0.0146 -179.7161 -0.1917 0.205 -180.2706 0.0799 -180.0334 -179.9629 -0.0762 180.0264 -0.0333 0.0673 180.0076 0.0673 -179.9796 -179.9221 0.031 0.0318 120.2893 -120.2163 -179.9787 -59.7213</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="1.515582"
                                 y3="0.921817"
                                 z3="-0.036912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.950299"
                                 y3="-1.883004"
                                 z3="0.031523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.38878"
                                 y3="-1.411188"
                                 z3="0.017546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.192436"
                                 y3="0.934561"
                                 z3="-0.040874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.709134"
                                 y3="2.741211"
                                 z3="-0.082565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.682815"
                                 y3="-0.890041"
                                 z3="-0.005181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.215666"
                                 y3="0.455361"
                                 z3="-0.026941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.101836"
                                 y3="-0.947664"
                                 z3="0.007239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.90492"
                                 y3="1.386072"
                                 z3="-0.050637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.488625"
                                 y3="0.017411"
                                 z3="-0.013541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.18312"
                                 y3="-1.409201"
                                 z3="0.021232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.379861"
                                 y3="-0.450243"
                                 z3="-0.008426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.910917"
                                 y3="0.464479"
                                 z3="-0.022823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.004994"
                                 y3="-2.138946"
                                 z3="0.039816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.996613"
                                 y3="1.563156"
                                 z3="-0.049871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.443675"
                                 y3="0.122137"
                                 z3="0.876111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.445927"
                                 y3="0.078137"
                                 z3="-0.902368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.492872"
                                 y3="3.374962"
                                 z3="-0.10007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.225624"
                                 y3="3.123199"
                                 z3="-0.091322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.444644"
                                 y3="-0.232737"
                                 z3="-0.01162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.883246"
                                 y3="-1.87778"
                                 z3="0.028386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                        </bondArray>
                        <formula concise="C7H8N6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.11509999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8N6/c1-3-2-10-6-4(11-3)5(8)12-7(9)13-6/h2H,8-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,10,7,9,8,12,5,6,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2,13.2/rA:21N2N2N2N2NNC3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s1;s2s3s7;s4s5s7;s1;s2s10;s3s4s6;s10;s11;s13;s13;s13;s5;s5;s6;s6;/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">1.5950391 0.6063604 0.4405646</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.09708 -0.05782 -0.02321 0.02432 0.06650 0.07439 0.09847 0.10754 0.11602 0.11832 0.12212 0.13176 0.14905 0.16893 0.17607 0.18682 0.19327 0.19972 0.22626 0.23797 0.23865 0.23918 0.25356 0.25379 0.26740 0.28803 0.30199 0.31428 0.31716 0.32667 0.33230 0.34325 0.35465 0.36102 0.36809 0.38102 0.39757 0.40311 0.40816 0.42219 0.44039 0.45756 0.46549 0.47678 0.48012 0.48141 0.50766 0.54039 0.54578 0.57747 0.58593 0.59069 0.59992 0.62054 0.65915 0.66361 0.68641 0.69534 0.70823 0.71978 0.74762 0.77147 0.79067 0.82271 0.83392 0.86544 0.88519 0.92707 0.93496 0.94036 0.96244 0.96290 1.01539 1.05646 1.06475 1.08717 1.09902 1.13296 1.18822 1.23645 1.27655 1.30379 1.37534 1.39290 1.44795 1.50921 1.56205 22.32279 22.41410 22.45048 22.57099 22.59093 22.64260 22.67317 31.44598 31.46437 31.50422 31.53634 31.55336 31.58202</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="146">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="146">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="146">1.15972 0.83031 0.88590 0.74220 0.94329 1.16463 0.82882 -0.10635 0.29073 0.27900 1.15980 0.83022 0.89477 0.75582 0.94347 1.16151 0.80497 -0.15932 0.28277 0.26870 1.15971 0.83037 0.88307 0.73415 0.90841 1.11262 0.92037 -0.08364 0.26336 0.30646 1.15967 0.83045 0.87763 0.73200 1.03721 0.98309 0.92670 0.15807 0.07518 0.32376 1.15904 0.83134 0.82167 0.73485 1.01546 0.96083 1.18693 0.18985 0.18692 0.52099 1.15905 0.83136 0.82404 0.71864 0.96153 1.00559 1.19494 0.17774 0.17268 0.53038 1.17422 0.81410 0.75575 0.36736 0.86663 0.91184 0.84753 0.03483 0.09435 0.24679 1.17436 0.81410 0.77404 0.32620 0.88372 0.89497 0.78692 -0.10176 0.26778 0.21448 1.17445 0.81401 0.77962 0.27730 0.90949 0.86591 0.76004 0.08773 -0.00217 0.17759 1.17439 0.81415 0.77038 0.35348 0.91090 0.89241 0.76648 -0.15704 0.05189 0.21475 1.17442 0.81411 0.77159 0.51340 0.91451 0.92879 0.74304 0.14966 0.17922 0.20987 1.17448 0.81434 0.78247 0.25932 0.86665 0.86823 0.77594 0.04469 0.25455 0.19537 1.17415 0.81431 0.72493 0.72382 0.88459 0.94095 0.92781 0.15201 0.24584 0.20907 0.51444 0.23947 0.50702 0.24501 0.50887 0.25724 0.50887 0.25723 0.49214 0.17797 0.48871 0.16705 0.49416 0.17808 0.49153 0.17265</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1763 3.3829 -0.0514</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3879</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-51.9131 -73.1216 -77.6639</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.4181 -0.1307 -0.2061</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.6531 -5.5554 -10.0977 0.4181 -0.1307 -0.2061</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-48.0990 61.7467 4.0584 -14.4692 -31.7453 2.1930 3.0217 -3.3149 -0.4898 0.5525</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1720.9820 -740.6248 -85.0181 76.7115 -4.6909 -25.0038 4.1175 -1.6874 10.6362 -456.3147 -405.5974 -173.4264 1.1890 0.0902 -3.1135</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="1.478865"
                                 y3="0.927052"
                                 z3="-0.036689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.918401"
                                 y3="-1.893706"
                                 z3="0.033204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.416476"
                                 y3="-1.425705"
                                 z3="0.019855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.203472"
                                 y3="0.922819"
                                 z3="-0.038594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.660728"
                                 y3="2.70554"
                                 z3="-0.081883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.684483"
                                 y3="-0.878638"
                                 z3="-0.000438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.195962"
                                 y3="0.437604"
                                 z3="-0.025351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.121627"
                                 y3="-0.967632"
                                 z3="0.008605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.927904"
                                 y3="1.367001"
                                 z3="-0.049338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.484805"
                                 y3="0.016418"
                                 z3="-0.013312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.16876"
                                 y3="-1.388918"
                                 z3="0.022147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.37725"
                                 y3="-0.457357"
                                 z3="-0.002711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.914496"
                                 y3="0.504176"
                                 z3="-0.025421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.984526"
                                 y3="-2.122719"
                                 z3="0.041326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.931459"
                                 y3="1.604866"
                                 z3="-0.052842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.46359"
                                 y3="0.16548"
                                 z3="0.872943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.463475"
                                 y3="0.121223"
                                 z3="-0.905914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.425247"
                                 y3="3.375974"
                                 z3="-0.098884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.318218"
                                 y3="2.994038"
                                 z3="-0.087689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.430102"
                                 y3="-0.188741"
                                 z3="-0.021171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.874771"
                                 y3="-1.877077"
                                 z3="0.020859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="C7H8N6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.11509999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8N6/c1-3-2-10-6-4(11-3)5(8)12-7(9)13-6/h2H,8-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,10,7,9,8,12,5,6,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2,13.2/rA:21N2N2N2N2NNC3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s1;s2s3s7;s4s5s7;s1;s2s10;s3s4s6;s10;s11;s13;s13;s13;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.876749 0.000000 3.731175 2.381355 0.000000 3.682340 4.205242 2.477568 0.000000 2.782611 4.864151 4.201035 2.357971 0.000000 5.470100 4.713600 2.333141 2.332401 4.689996 0.000000 1.373145 2.441384 2.464533 2.448039 2.425005 4.097678 0.000000 2.480616 1.392794 1.373533 2.812492 3.713625 3.563978 1.441078 0.000000 2.446682 3.748048 2.835965 1.350736 1.365332 3.555842 1.458571 2.470617 0.000000 1.357098 2.470700 4.159425 4.775159 4.138896 6.233891 2.327304 2.786094 3.670416 0.000000 2.417258 1.348455 3.585426 4.946133 4.978094 5.875487 2.688935 2.328849 4.146026 1.440872 0.000000 4.097239 3.595233 1.364293 1.391535 3.599532 1.373441 2.724498 2.312649 2.330463 4.885095 4.640542 0.000000 2.472094 3.837950 5.669723 6.132289 5.077585 7.723812 3.719129 4.296238 4.918727 1.510652 2.575590 6.364835 0.000000 3.402088 2.078795 4.455907 6.016395 6.051045 6.784184 3.786263 3.314134 5.243422 2.197410 1.097408 5.614625 2.787450 0.000000 2.544585 4.618001 6.147362 6.172745 4.722342 8.010812 3.913719 4.800941 4.865183 2.148846 3.474979 6.637401 1.101162 3.847134 0.000000 3.211854 4.184947 6.151001 6.771571 5.798468 8.260997 4.369626 4.801587 5.600220 2.173306 2.899354 6.924723 1.106019 2.848696 1.792226 0.000000 3.211356 4.184427 6.150111 6.770745 5.797860 8.258863 4.368884 4.800532 5.599344 2.173214 2.899576 6.924308 1.106029 2.849531 1.792197 1.779408 0.000000 3.799337 5.768853 4.803156 2.574343 1.016986 4.818253 3.356746 4.536287 2.070213 5.155817 5.969568 3.950947 6.063454 7.049921 5.642096 6.777177 6.776559 0.000000 2.371104 4.925939 4.749195 3.263629 1.020588 5.570174 2.560114 3.987175 2.049766 3.683185 4.758873 4.380056 4.374529 5.771225 3.871244 5.109566 5.109375 1.784845 0.000000 6.013412 5.613942 3.257868 2.488724 4.752760 1.016040 4.668275 4.378415 3.832299 6.917954 6.707256 2.070434 8.373318 7.662955 8.551826 8.945539 8.942849 4.662873 5.716733 0.000000 6.043829 4.793217 2.499390 3.261318 5.598304 1.016633 4.683028 3.861778 4.383263 6.635563 6.063214 2.063670 8.145256 6.863725 8.547900 8.627071 8.624295 5.797332 6.428117 1.777818 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6121580 0.6080559 0.4427608</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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 4465 NPrTT= 23302 LenC2= 4179 LenP2D= 14711.</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= 146 RedAO= T EigKep= 1.15D-03 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21.</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">-599.117580358683</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.187399852668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069819493985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.275893015699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088493163031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.277204716025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001311700326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.308807364563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031602648538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.311545226718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002737862155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.311748572666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000203345948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.311768136787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019564121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.311773025806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004889019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.311641218964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000131806842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.311641189251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000029713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.311641349053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000159802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.311641392433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.311641401717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.311641402257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.311641402298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.311641402322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-599.311641402</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.966936200137e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.897472721060e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.512611363979e+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=59255026.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84292 IEndB=       84292 NGot=   939524096 MDV=   881857259</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   881857259 LenY=   881835502</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=  10731 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">6.93592547e-02 1.33094787e+00 -2.02113492e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">7 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017518155 0.013403715 -0.000359850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024118701 -0.006914232 0.000161982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011807898 0.001854219 -0.000150954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001068628 -0.006775008 0.000097413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006183853 -0.006016039 0.000114380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007126296 0.002145630 0.000359055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000588353 0.003127660 -0.000107235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001669456 -0.001244798 0.000110741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011296023 -0.002097782 0.000139758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010612342 -0.017926318 0.000459777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012606563 0.015714376 -0.000392645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015203215 0.000907761 -0.000197785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009668955 0.008635072 -0.000190497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000643922 0.000800436 -0.000005880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003529000 0.000054191 -0.000009448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003003427 -0.003122260 0.002502137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003009781 -0.003239261 -0.002345418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009715248 0.001474533 -0.000037405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009719157 -0.001554865 0.000069655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004583719 0.009046442 -0.000308205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002752641 -0.008273472 0.000090426</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.024118701</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007192311</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">-599.315448514323</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.315493624613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045110290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.315489092543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004532069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.315494299043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005206500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.315494408673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.315494439810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.315494441145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.315494441287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.315494441310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.315494441311</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">-599.315494441</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">5.966457905747e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.899902207824e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.524817502647e+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=59255026.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84292 IEndB=       84292 NGot=   939524096 MDV=   881857259</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   881857259 LenY=   881835502</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=  10731 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="146">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146</array>
                     <array dataType="xsd:string" dictRef="x:label" size="146">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="146">-14.027196 -14.022909 -14.016429 -14.010247 -13.999006 -13.984240 -10.006840 -9.998732 -9.975546 -9.957782 -9.952475 -9.948781 -9.902544 -0.932052 -0.898337 -0.875178 -0.839790 -0.812779 -0.795348 -0.723282 -0.657952 -0.625835 -0.595943 -0.576093 -0.526850 -0.522208 -0.498399 -0.480211 -0.449433 -0.434613 -0.424752 -0.416382 -0.397211 -0.388314 -0.361962 -0.355633 -0.349779 -0.340201 -0.289966 -0.266382 -0.262926 -0.253931 -0.221780 -0.215880 -0.193502 -0.186948 -0.100949 -0.058080 -0.022423 0.024136 0.064353 0.073012 0.095721 0.107993 0.115905 0.117524 0.119930 0.131664 0.147554 0.169169 0.178564 0.180989 0.192624 0.203493 0.224272 0.235155 0.238595 0.240121 0.252745 0.255617 0.265167 0.275552 0.301282 0.316766 0.318368 0.324125 0.332783 0.338580 0.359688 0.361924 0.369312 0.382807 0.396224 0.396812 0.411999 0.422729 0.437478 0.457801 0.465111 0.473396 0.474574 0.479888 0.503947 0.539845 0.544026 0.574273 0.587080 0.588705 0.599960 0.619418 0.656860 0.671584 0.688717 0.694870 0.709513 0.718464 0.746211 0.769231 0.789493 0.817281 0.830453 0.865397 0.881580 0.926512 0.930908 0.938513 0.958150 0.971511 1.015024 1.055388 1.058013 1.081181 1.106137 1.139873 1.197185 1.234260 1.266364 1.307639 1.374820 1.395616 1.447196 1.517220 1.563008 22.323140 22.406318 22.455806 22.571339 22.593194 22.635358 22.669928 31.447987 31.464222 31.504529 31.534737 31.555118 31.581030</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="146">22.045502 22.045748 22.045777 22.045672 22.045865 22.045433 15.958471 15.955610 15.954868 15.956188 15.952509 15.954597 15.955566 1.792605 1.844133 1.941717 2.060464 1.986912 2.107720 1.702982 1.684589 1.717932 1.744323 1.721472 1.440013 1.729715 1.507967 1.524898 1.516967 1.687664 1.751568 1.069241 1.497333 1.037240 1.613773 1.109054 1.212992 1.331499 1.528174 1.365158 1.959734 1.888997 1.756654 1.946490 1.687298 1.893812 1.830794 1.706549 1.951047 2.024910 1.432487 1.459810 1.139283 1.301841 2.328311 1.358680 1.182405 1.343784 1.282665 1.731781 1.995264 1.102651 1.889741 1.994851 1.881974 1.168085 1.237084 1.465350 1.217763 1.143056 1.663835 2.063075 1.352658 2.039800 1.970204 1.483334 1.366217 2.616856 2.141209 2.200343 1.391994 2.496008 2.035652 1.491227 2.217124 1.921019 2.696519 2.500134 2.775838 1.827792 2.492604 1.806271 3.070922 3.025805 1.961654 2.411745 2.054250 3.733409 2.066110 2.502319 2.128350 2.296757 2.335235 2.124767 2.078930 1.979836 2.027501 2.437782 2.727869 2.497942 2.699806 2.724324 2.979029 2.482124 3.174534 2.761460 2.871870 2.908933 2.638485 2.530439 2.801694 2.820441 2.609036 2.640245 2.521521 2.804602 2.703466 3.546629 3.851400 3.660082 3.975214 4.011712 4.131048 57.411291 57.417705 57.400146 57.403903 57.403111 57.380100 57.387833 80.070124 80.073707 80.068824 80.070184 80.070360 80.068989</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.966457905747D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT536.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-12T16:45:59.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">N N N N N N C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.018255 0.057290 -0.034873 -0.103769 -0.607883 -0.575943 -0.113398 -0.034812 0.156021 0.208217 -0.398614 -0.036053 -0.797488 0.246083 0.247973 0.233893 0.233906 0.329889 0.344248 0.327754 0.335815</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="41">-13.98424 -10.00684 -9.99873 -9.97555 -9.95778 -9.95248 -9.94878 -9.90254 -0.93205 -0.89834 -0.87518 -0.83979 -0.81278 -0.79535 -0.72328 -0.65795 -0.62583 -0.59594 -0.57609 -0.52685 -0.52221 -0.49840 -0.48021 -0.44943 -0.43461 -0.42475 -0.41638 -0.39721 -0.38831 -0.36196 -0.35563 -0.34978 -0.34020 -0.28997 -0.26638 -0.26293 -0.25393 -0.22178 -0.21588 -0.19350 -0.18695</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.10095 -0.05808 -0.02242 0.02414 0.06435 0.07301 0.09572 0.10799 0.11591 0.11752 0.11993 0.13166 0.14755 0.16917 0.17856 0.18099 0.19262 0.20349 0.22427 0.23516 0.23860 0.24012 0.25275 0.25562 0.26517 0.27555 0.30128 0.31677 0.31837 0.32412 0.33278 0.33858 0.35969 0.36192 0.36931 0.38281 0.39622 0.39681 0.41200 0.42273 0.43748 0.45780 0.46511 0.47340 0.47457 0.47989 0.50395 0.53985 0.54403 0.57427 0.58708 0.58870 0.59996 0.61942 0.65686 0.67158 0.68872 0.69487 0.70951 0.71846 0.74621 0.76923 0.78949 0.81728 0.83045 0.86540 0.88158 0.92651 0.93091 0.93851 0.95815 0.97151 1.01502 1.05539 1.05801 1.08118 1.10614 1.13987 1.19719 1.23426 1.26636 1.30764 1.37482 1.39562 1.44720 1.51722 1.56301 22.32314 22.40632 22.45581 22.57134 22.59319 22.63536 22.66993 31.44799 31.46422 31.50453 31.53474 31.55512 31.58103</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="146">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="146">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="146">-14.02720 -14.02291 -14.01643 -14.01025 -13.99901 -13.98424 -10.00684 -9.99873 -9.97555 -9.95778 -9.95248 -9.94878 -9.90254 -0.93205 -0.89834 -0.87518 -0.83979 -0.81278 -0.79535 -0.72328 -0.65795 -0.62583 -0.59594 -0.57609 -0.52685 -0.52221 -0.49840 -0.48021 -0.44943 -0.43461 -0.42475 -0.41638 -0.39721 -0.38831 -0.36196 -0.35563 -0.34978 -0.34020 -0.28997 -0.26638 -0.26293 -0.25393 -0.22178 -0.21588 -0.19350 -0.18695 -0.10095 -0.05808 -0.02242 0.02414 0.06435 0.07301 0.09572 0.10799 0.11591 0.11752 0.11993 0.13166 0.14755 0.16917 0.17856 0.18099 0.19262 0.20349 0.22427 0.23516 0.23860 0.24012 0.25275 0.25562 0.26517 0.27555 0.30128 0.31677 0.31837 0.32412 0.33278 0.33858 0.35969 0.36192 0.36931 0.38281 0.39622 0.39681 0.41200 0.42273 0.43748 0.45780 0.46511 0.47340 0.47457 0.47989 0.50395 0.53985 0.54403 0.57427 0.58708 0.58870 0.59996 0.61942 0.65686 0.67158 0.68872 0.69487 0.70951 0.71846 0.74621 0.76923 0.78949 0.81728 0.83045 0.86540 0.88158 0.92651 0.93091 0.93851 0.95815 0.97151 1.01502 1.05539 1.05801 1.08118 1.10614 1.13987 1.19719 1.23426 1.26636 1.30764 1.37482 1.39562 1.44720 1.51722 1.56301 22.32314 22.40632 22.45581 22.57134 22.59319 22.63536 22.66993 31.44799 31.46422 31.50453 31.53474 31.55512 31.58103</array>
                        <matrix cols="146"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="146">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="146">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="146">1.15975 0.83030 0.88545 0.75866 0.93998 1.15733 0.82665 -0.09277 0.30069 0.28523 1.15984 0.83018 0.89679 0.77033 0.93331 1.15734 0.80529 -0.14848 0.27973 0.27102 1.15970 0.83036 0.88350 0.73071 0.91103 1.10879 0.92722 -0.08267 0.25518 0.30611 1.15965 0.83046 0.87730 0.72338 1.04569 0.98332 0.92978 0.15676 0.06196 0.31987 1.15905 0.83133 0.82115 0.74490 1.01330 0.96104 1.18196 0.19520 0.18653 0.51706 1.15907 0.83134 0.82421 0.72558 0.95972 1.00159 1.19182 0.17981 0.17967 0.52898 1.17423 0.81408 0.75777 0.36889 0.87071 0.91566 0.83902 0.03412 0.09816 0.24350 1.17436 0.81409 0.77523 0.31777 0.88640 0.89679 0.78602 -0.10524 0.26953 0.21383 1.17442 0.81400 0.78057 0.26256 0.91423 0.87193 0.76056 0.09535 -0.00030 0.17777 1.17442 0.81416 0.76975 0.35568 0.89931 0.88850 0.76663 -0.15152 0.04164 0.21776 1.17443 0.81412 0.77051 0.51192 0.90690 0.93111 0.74395 0.15164 0.17660 0.21614 1.17445 0.81432 0.78368 0.24949 0.87219 0.87400 0.77779 0.03785 0.25449 0.19482 1.17418 0.81432 0.72443 0.72864 0.87568 0.93787 0.92553 0.15348 0.23939 0.21141 0.51514 0.23897 0.50729 0.24688 0.50635 0.26007 0.50634 0.26004 0.48774 0.18309 0.48038 0.16778 0.48894 0.18137 0.48745 0.17639</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">N N N N N N C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.051261 0.044634 -0.029933 -0.088172 -0.611534 -0.581802 -0.116144 -0.028790 0.148905 0.223668 -0.397324 -0.033078 -0.784939 0.245887 0.245830 0.233582 0.233613 0.329173 0.351833 0.329692 0.336161</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">1.35920834e-01 1.35962530e+00 -3.83625726e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3455 3.4558 -0.0975</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4744</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-52.5052 -73.9187 -77.7507</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.4547 0.0636 -0.1228</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.5530 -5.8605 -9.6925 0.4547 0.0636 -0.1228</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-41.8510 59.8976 3.7196 -13.1223 -29.5289 1.1790 3.2391 -2.8964 -0.5594 0.3051</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1731.2549 -749.6913 -85.2126 60.7347 -0.0299 -31.7226 4.9823 -0.7799 10.7503 -457.0095 -405.3743 -172.1612 2.0441 0.5822 -6.1276</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">-599.3154944</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.196E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.352E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.5632844,-4.3571317,-7.2061527,0.3380341,0.0472652,-0.0912807</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H8N6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1359208 1.3596253 -0.0383626</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="1.47886532"
                        y3="0.92705214"
                        z3="-0.03668884">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000033123 -0.000230284 -0.000013076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000042701 0.000237422 -0.000032759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000080365 0.000181090 0.000249797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000066270 0.000372696 0.000272386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000069039 -0.000385838 -0.000042447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000390863 0.000180429 0.000313519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000005942 0.000223448 -0.000136494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000007933 -0.000136953 0.000333348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000080409 -0.000137501 0.000244609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000062294 0.000373201 0.000012508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000124722 -0.000297698 -0.000099935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001328 -0.000595500 -0.001215340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000232174 -0.000239761 0.000025146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000011057 0.000004617 0.000022988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000069567 0.000055884 0.000001898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000039668 0.000046171 0.000027324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000031685 0.000047211 -0.000029761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000043636 0.000150381 0.000010091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000109142 0.000196043 -0.000031709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000093206 -0.000035199 0.000052002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000145388 -0.000009859 0.000035906</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.91840078"
                        y3="-1.89370609"
                        z3="0.03320366"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.41647608"
                        y3="-1.42570545"
                        z3="0.01985512"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.20347206"
                        y3="0.92281891"
                        z3="-0.03859389"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.66072841"
                        y3="2.70554024"
                        z3="-0.08188301"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.68448253"
                        y3="-0.87863831"
                        z3="-0.00043756"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.19596245"
                        y3="0.43760427"
                        z3="-0.02535107"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.12162685"
                        y3="-0.96763205"
                        z3="0.00860505"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.92790401"
                        y3="1.36700062"
                        z3="-0.04933805"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.48480509"
                        y3="0.01641812"
                        z3="-0.01331193"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.1687601"
                        y3="-1.38891827"
                        z3="0.02214661"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.37724975"
                        y3="-0.45735651"
                        z3="-0.00271118"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.91449585"
                        y3="0.50417626"
                        z3="-0.02542092"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.98452618"
                        y3="-2.12271862"
                        z3="0.04132622"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.93145942"
                        y3="1.6048663"
                        z3="-0.05284222"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.46359002"
                        y3="0.16548037"
                        z3="0.87294338"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.46347484"
                        y3="0.12122302"
                        z3="-0.90591441"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.42524729"
                        y3="3.37597429"
                        z3="-0.0988841"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.31821775"
                        y3="2.99403754"
                        z3="-0.08768917"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.4301018"
                        y3="-0.18874074"
                        z3="-0.02117084"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.874771"
                        y3="-1.87707703"
                        z3="0.02085915"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.11509999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H8N6/c1-3-2-10-6-4(11-3)5(8)12-7(9)13-6/h2H,8-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,10,7,9,8,12,5,6,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2,13.2/rA:21N2N2N2N2NNC3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s1;s2s3s7;s4s5s7;s1;s2s10;s3s4s6;s10;s11;s13;s13;s13;s5;s5;s6;s6;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000254916</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-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">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H8N6)]</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="1.47887"
                        y3="0.92705"
                        z3="-0.03669"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.9184"
                        y3="-1.89371"
                        z3="0.0332"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.41648"
                        y3="-1.42571"
                        z3="0.01986"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.20347"
                        y3="0.92282"
                        z3="-0.03859"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.66073"
                        y3="2.70554"
                        z3="-0.08188"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.68448"
                        y3="-0.87864"
                        z3="-0.00044"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.19596"
                        y3="0.4376"
                        z3="-0.02535"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.12163"
                        y3="-0.96763"
                        z3="0.00861"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.9279"
                        y3="1.3670"
                        z3="-0.04934"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.48481"
                        y3="0.01642"
                        z3="-0.01331"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.16876"
                        y3="-1.38892"
                        z3="0.02215"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.37725"
                        y3="-0.45736"
                        z3="-0.00271"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.9145"
                        y3="0.50418"
                        z3="-0.02542"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.98453"
                        y3="-2.12272"
                        z3="0.04133"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.93146"
                        y3="1.60487"
                        z3="-0.05284"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.46359"
                        y3="0.16548"
                        z3="0.87294"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.46347"
                        y3="0.12122"
                        z3="-0.90591"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.42525"
                        y3="3.37597"
                        z3="-0.09888"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.31822"
                        y3="2.99404"
                        z3="-0.08769"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.4301"
                        y3="-0.18874"
                        z3="-0.02117"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.87477"
                        y3="-1.87708"
                        z3="0.02086"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
               </bondArray>
               <formula concise="C7H8N6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.11509999999998</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/C7H8N6/c1-3-2-10-6-4(11-3)5(8)12-7(9)13-6/h2H,8-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,10,7,9,8,12,5,6,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2,13.2/rA:21N2N2N2N2NNC3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s1;s2s3s7;s4s5s7;s1;s2s10;s3s4s6;s10;s11;s13;s13;s13;s5;s5;s6;s6;/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-786.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=000254916-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">000254916</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">2 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001204 0.000237 0.009389 0.002784</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.690790e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">751.4591916086</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">46</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="1.478865"
                                 y3="0.927052"
                                 z3="-0.036689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.918401"
                                 y3="-1.893706"
                                 z3="0.033204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.416476"
                                 y3="-1.425705"
                                 z3="0.019855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.203472"
                                 y3="0.922819"
                                 z3="-0.038594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.660728"
                                 y3="2.70554"
                                 z3="-0.081883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.684483"
                                 y3="-0.878638"
                                 z3="-0.000438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.195962"
                                 y3="0.437604"
                                 z3="-0.025351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.121627"
                                 y3="-0.967632"
                                 z3="0.008605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.927904"
                                 y3="1.367001"
                                 z3="-0.049338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.484805"
                                 y3="0.016418"
                                 z3="-0.013312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.16876"
                                 y3="-1.388918"
                                 z3="0.022147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.37725"
                                 y3="-0.457357"
                                 z3="-0.002711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.914496"
                                 y3="0.504176"
                                 z3="-0.025421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.984526"
                                 y3="-2.122719"
                                 z3="0.041326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.931459"
                                 y3="1.604866"
                                 z3="-0.052842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.46359"
                                 y3="0.16548"
                                 z3="0.872943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.463475"
                                 y3="0.121223"
                                 z3="-0.905914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.425247"
                                 y3="3.375974"
                                 z3="-0.098884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.318218"
                                 y3="2.994038"
                                 z3="-0.087689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.430102"
                                 y3="-0.188741"
                                 z3="-0.021171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.874771"
                                 y3="-1.877077"
                                 z3="0.020859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="C7H8N6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.11509999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8N6/c1-3-2-10-6-4(11-3)5(8)12-7(9)13-6/h2H,8-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,10,7,9,8,12,5,6,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2,13.2/rA:21N2N2N2N2NNC3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s1;s2s3s7;s4s5s7;s1;s2s10;s3s4s6;s10;s11;s13;s13;s13;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.876748 0.000000 3.731174 2.381355 0.000000 3.682340 4.205242 2.477568 0.000000 2.782610 4.864150 4.201035 2.357971 0.000000 5.470100 4.713601 2.333142 2.332402 4.689996 0.000000 1.373145 2.441383 2.464532 2.448038 2.425005 4.097678 0.000000 2.480616 1.392794 1.373532 2.812492 3.713625 3.563979 1.441077 0.000000 2.446682 3.748048 2.835965 1.350736 1.365331 3.555842 1.458571 2.470618 0.000000 1.357098 2.470700 4.159425 4.775159 4.138896 6.233892 2.327304 2.786094 3.670416 0.000000 2.417258 1.348455 3.585425 4.946133 4.978093 5.875487 2.688935 2.328849 4.146026 1.440872 0.000000 4.097239 3.595233 1.364292 1.391536 3.599532 1.373441 2.724498 2.312649 2.330463 4.885095 4.640542 0.000000 2.472094 3.837950 5.669722 6.132289 5.077585 7.723813 3.719130 4.296239 4.918727 1.510652 2.575590 6.364835 0.000000 3.402088 2.078794 4.455907 6.016395 6.051045 6.784185 3.786263 3.314134 5.243422 2.197411 1.097409 5.614625 2.787450 0.000000 2.544584 4.618000 6.147362 6.172744 4.722341 8.010812 3.913719 4.800940 4.865183 2.148846 3.474978 6.637401 1.101162 3.847134 0.000000 3.211854 4.184946 6.151000 6.771571 5.798468 8.260997 4.369626 4.801587 5.600220 2.173306 2.899354 6.924723 1.106019 2.848697 1.792226 0.000000 3.211356 4.184427 6.150110 6.770745 5.797860 8.258864 4.368885 4.800532 5.599344 2.173214 2.899576 6.924309 1.106028 2.849531 1.792197 1.779407 0.000000 3.799336 5.768853 4.803155 2.574342 1.016986 4.818253 3.356746 4.536286 2.070212 5.155817 5.969567 3.950947 6.063454 7.049921 5.642096 6.777176 6.776559 0.000000 2.371104 4.925939 4.749195 3.263630 1.020588 5.570175 2.560115 3.987175 2.049766 3.683185 4.758873 4.380057 4.374529 5.771226 3.871243 5.109566 5.109375 1.784845 0.000000 6.013412 5.613942 3.257868 2.488725 4.752760 1.016039 4.668275 4.378415 3.832299 6.917954 6.707256 2.070434 8.373319 7.662955 8.551826 8.945539 8.942850 4.662873 5.716734 0.000000 6.043829 4.793217 2.499390 3.261318 5.598304 1.016633 4.683028 3.861778 4.383263 6.635563 6.063214 2.063669 8.145256 6.863725 8.547899 8.627071 8.624295 5.797331 6.428118 1.777818 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H8N6</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.505641"
                                 y3="0.851394"
                                 z3="0.000294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.876832"
                                 y3="-1.955789"
                                 z3="-0.000823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.445989"
                                 y3="-1.431048"
                                 z3="-0.001262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.175712"
                                 y3="0.93662"
                                 z3="-0.001303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.590125"
                                 y3="2.681882"
                                 z3="-0.000316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.700042"
                                 y3="-0.82874"
                                 z3="0.003363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.211229"
                                 y3="0.393109"
                                 z3="-0.000271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.140397"
                                 y3="-1.004411"
                                 z3="-0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.889733"
                                 y3="1.349829"
                                 z3="-0.000226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.489167"
                                 y3="-0.083695"
                                 z3="0.000283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.139083"
                                 y3="-1.48139"
                                 z3="-0.000947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.38296"
                                 y3="-0.439395"
                                 z3="-0.003435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.930282"
                                 y3="0.369355"
                                 z3="0.001804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.936786"
                                 y3="-2.235032"
                                 z3="-0.001292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.973973"
                                 y3="1.46965"
                                 z3="0.00219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.471328"
                                 y3="-0.004558"
                                 z3="-0.887429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.469458"
                                 y3="-0.005051"
                                 z3="0.891977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.338135"
                                 y3="3.370896"
                                 z3="-0.000541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.395539"
                                 y3="2.946581"
                                 z3="-0.000642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.428686"
                                 y3="-0.120641"
                                 z3="0.00641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.914525"
                                 y3="-1.822486"
                                 z3="0.006417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="C7H8N6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.11509999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8N6/c1-3-2-10-6-4(11-3)5(8)12-7(9)13-6/h2H,8-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,10,7,9,8,12,5,6,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2,13.2/rA:21N2N2N2N2NNC3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s1;s2s3s7;s4s5s7;s1;s2s10;s3s4s6;s10;s11;s13;s13;s13;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6121583 0.6080559 0.4427608</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= 4465 NPrTT= 23302 LenC2= 4179 LenP2D= 14711.</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= 146 RedAO= T EigKep= 1.15D-03 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21.</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">-599.126880773181</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.194050659026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067169885845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.274463787622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080413128596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.276180404903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001716617280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.312272550729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036092145826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.315321408071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003048857342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.315586050475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000264642404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.315611172615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025122139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.315618063487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006890873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.315506349655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000111713833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.315506311624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000038031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.315506495521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000183897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.315506553480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.315506564873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.315506565698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.315506565762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.315506565779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-599.315506566</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.966457052786e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.899902027960e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.524816245073e+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=59255266.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84532 IEndB=       84532 NGot=   939524096 MDV=   881857019</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   881857019 LenY=   881835262</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=  10731 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=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</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= 939523736 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=59177118.</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= 10731 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 6.97D-15 1.52D-09 XBig12= 6.26D+02 1.57D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 6.97D-15 1.52D-09 XBig12= 1.72D+02 2.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 6.97D-15 1.52D-09 XBig12= 1.09D+00 1.18D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 6.97D-15 1.52D-09 XBig12= 1.02D-03 4.17D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 6.97D-15 1.52D-09 XBig12= 2.38D-07 5.03D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 6.97D-15 1.52D-09 XBig12= 1.45D-11 4.13D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.97D-15 1.52D-09 XBig12= 2.04D-15 5.44D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 318 with 66 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 126.84 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">201.164 1.648 127.482 0.026 0.003 51.876</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">423.033 4.632 296.946 0.031 0.028 79.237</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">PT760.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-12T16:49:17.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-14.02720 -14.02291 -14.01643 -14.01025 -13.99901 -13.98424 -10.00685 -9.99873 -9.97555 -9.95778 -9.95248 -9.94878 -9.90254 -0.93205 -0.89834 -0.87518 -0.83979 -0.81278 -0.79535 -0.72328 -0.65795 -0.62584 -0.59594 -0.57609 -0.52685 -0.52221 -0.49840 -0.48021 -0.44943 -0.43461 -0.42475 -0.41639 -0.39721 -0.38832 -0.36196 -0.35563 -0.34978 -0.34020 -0.28997 -0.26638 -0.26293 -0.25393 -0.22178 -0.21588 -0.19350 -0.18695</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.10095 -0.05808 -0.02243 0.02413 0.06435 0.07301 0.09572 0.10799 0.11590 0.11752 0.11993 0.13166 0.14755 0.16915 0.17856 0.18099 0.19262 0.20349 0.22426 0.23514 0.23857 0.24011 0.25271 0.25560 0.26517 0.27554 0.30125 0.31676 0.31836 0.32412 0.33278 0.33858 0.35968 0.36192 0.36931 0.38280 0.39621 0.39682 0.41198 0.42272 0.43747 0.45779 0.46511 0.47339 0.47456 0.47989 0.50394 0.53984 0.54403 0.57427 0.58708 0.58870 0.59995 0.61941 0.65686 0.67158 0.68872 0.69487 0.70949 0.71844 0.74620 0.76923 0.78949 0.81728 0.83045 0.86540 0.88158 0.92651 0.93091 0.93850 0.95814 0.97150 1.01501 1.05539 1.05800 1.08117 1.10613 1.13986 1.19719 1.23425 1.26636 1.30763 1.37481 1.39562 1.44717 1.51722 1.56300 22.32314 22.40632 22.45580 22.57134 22.59319 22.63536 22.66993 31.44798 31.46422 31.50453 31.53473 31.55512 31.58103</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">N N N N N N C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">-0.051232 0.044652 -0.029873 -0.088129 -0.611527 -0.581802 -0.116107 -0.028841 0.148875 0.223649 -0.397343 -0.033181 -0.784919 0.245891 0.245831 0.233581 0.233609 0.329175 0.351834 0.329694 0.336162</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">N N N N N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.051232 0.044652 -0.029873 -0.088129 0.069482 0.084055 -0.116107 -0.028841 0.148875 0.223649 -0.151452 -0.033181 -0.071898</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">-1.68869960e-01 1.35644876e+00 5.08274032e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.01163743e+02 1.64807149e+00 1.27482179e+02 2.55576263e-02 2.55237354e-03 5.18759251e+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">-0.0005 -0.0004 0.0006 5.7699 7.2556 12.2805 42.4385 72.0634 159.6361</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="57">42.3173 72.0630 159.6345 187.7114 207.8103 212.0013 302.6146 349.6711 361.8789 425.7596 436.4866 476.6701 507.8577 543.5131 544.3306 552.1617 567.4309 569.6601 634.5452 637.8545 671.7339 699.1422 739.6038 814.2798 825.8213 907.4991 919.0400 940.8881 998.1137 1036.3385 1046.0016 1102.5843 1135.2289 1245.9941 1271.1686 1284.0452 1343.0825 1375.6371 1394.1327 1415.4167 1432.3632 1465.6269 1473.6599 1477.6843 1506.4589 1536.9113 1560.2156 1597.5335 1620.1342 2982.8823 3060.1544 3112.3875 3115.0511 3517.4044 3557.9506 3683.7449 3719.4720</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">1.1144 3.2278 5.2760 4.8313 6.4811 3.1960 2.8011 3.0893 5.2182 5.6872 3.8390 1.1993 7.7740 1.6060 5.1801 1.3126 5.0631 1.8859 1.0749 6.2989 6.4918 8.1191 8.7481 7.5703 11.1262 3.3776 1.3603 2.6972 1.9171 3.1825 1.5606 3.3814 2.2228 4.7643 2.7344 7.0229 2.7960 8.2058 1.2667 3.7010 2.6451 1.0454 1.7598 2.4314 2.5086 4.5696 2.6881 1.8416 2.2625 1.0380 1.0974 1.0977 1.0924 1.0448 1.0440 1.1045 1.1061</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0012 0.0099 0.0792 0.1003 0.1649 0.0846 0.1511 0.2225 0.4026 0.6074 0.4309 0.1606 1.1814 0.2795 0.9043 0.2358 0.9605 0.3606 0.2550 1.5099 1.7259 2.3383 2.8194 2.9574 4.4706 1.6389 0.6769 1.4068 1.1252 2.0138 1.0060 2.4220 1.6878 4.3579 2.6033 6.8223 2.9716 9.1492 1.4506 4.3686 3.1974 1.3231 2.2516 3.1280 3.3542 6.3595 3.8553 2.7692 3.4990 5.4415 6.0548 6.2648 6.2456 7.6163 7.7866 8.8305 9.0155</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">1.1154 2.0073 6.5937 1.0286 6.5356 1.9174 14.3915 2.9349 0.0523 0.8409 6.3856 224.7233 0.0353 195.6467 2.1945 87.4502 3.0331 26.2579 64.1632 0.8239 0.2013 0.3643 24.3799 1.3245 8.1231 0.0695 7.7093 21.2910 11.4849 10.3067 8.5983 19.9084 0.5093 11.4576 6.4249 19.5451 8.1190 84.5499 11.3561 178.0488 20.0936 15.9058 50.9901 46.5144 124.8549 60.2086 262.7065 868.0300 254.3948 24.6856 17.5837 7.8541 30.6295 88.6774 161.0983 64.8580 50.2426</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">7 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3591">0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 0.07 0.00 0.00 0.47 0.19 0.46 -0.37 -0.19 -0.45 -0.37 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 -0.17 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.15 0.00 0.00 0.22 0.00 0.00 -0.04 0.00 0.00 -0.09 0.00 0.00 -0.07 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 0.00 0.05 0.00 0.00 0.23 0.00 0.00 -0.16 0.00 0.00 0.61 -0.01 0.32 0.10 0.01 -0.32 0.10 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 0.27 0.00 0.00 0.27 0.00 0.00 0.28 0.00 0.00 -0.12 0.00 0.00 0.19 0.00 0.00 -0.12 0.00 0.00 -0.16 0.00 0.00 -0.12 0.00 0.00 0.27 0.00 0.00 0.18 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.25 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 -0.58 0.00 0.00 -0.12 0.06 -0.03 -0.11 -0.06 0.03 -0.11 0.00 0.00 -0.39 0.00 0.00 -0.08 0.00 0.00 -0.29 0.00 0.00 -0.09 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 -0.18 0.00 0.00 -0.14 0.00 0.00 0.09 0.00 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.15 0.00 0.00 0.09 0.00 0.00 0.20 0.00 0.00 -0.23 0.00 0.00 0.45 -0.19 0.19 0.24 0.19 -0.19 0.24 0.00 0.00 0.18 0.00 0.00 0.02 0.00 0.00 -0.31 0.00 0.00 -0.18 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 0.50 0.01 0.00 -0.30 0.00 0.00 -0.19 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.11 0.00 -0.01 0.02 0.00 0.00 0.06 -0.01 -0.01 0.03 -0.02 0.00 0.02 0.01 -0.02 0.02 0.01 0.00 -0.29 0.01 0.01 -0.47 0.00 -0.01 -0.09 0.00 -0.01 -0.50 -0.07 0.05 0.00 0.02 0.05 0.00 -0.05 0.04 0.00 0.02 -0.02 -0.01 0.22 0.10 0.00 -0.04 -0.11 0.00 -0.03 0.10 0.00 -0.02 0.09 0.00 0.03 0.05 0.00 -0.02 -0.01 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 -0.10 -0.26 0.00 0.04 -0.02 0.00 -0.34 -0.27 0.00 -0.02 -0.38 0.00 -0.02 -0.38 0.00 0.34 -0.04 0.00 0.27 0.29 0.01 0.03 -0.18 0.00 -0.13 -0.13 0.01 -0.04 -0.05 0.00 -0.04 -0.03 0.00 0.01 -0.06 0.00 -0.06 -0.06 0.00 0.21 0.02 0.00 0.07 0.23 0.00 -0.04 -0.03 0.00 -0.01 -0.04 0.00 -0.03 -0.03 0.00 -0.06 -0.04 0.00 -0.05 -0.04 0.00 -0.01 -0.03 0.00 -0.04 0.07 0.00 -0.04 -0.05 0.00 0.07 0.07 0.00 -0.07 0.12 0.00 -0.07 0.12 0.00 0.40 -0.18 0.00 0.29 0.29 0.00 -0.15 0.44 0.00 0.36 0.29 0.00 0.04 0.12 0.00 -0.07 0.06 0.00 0.02 -0.07 0.00 0.03 -0.07 0.00 -0.08 -0.11 0.00 0.10 0.10 0.00 0.02 -0.02 0.00 0.01 -0.02 0.00 0.04 -0.07 0.00 0.01 0.16 0.00 -0.03 0.17 0.00 0.04 -0.08 0.00 -0.09 -0.14 0.00 -0.08 0.22 0.00 -0.46 -0.15 0.00 0.03 -0.32 0.00 0.02 -0.32 -0.01 -0.18 0.00 0.00 -0.12 -0.27 0.00 -0.06 0.27 0.00 0.33 0.16 0.00 0.00 0.00 -0.03 0.00 0.00 0.29 0.00 0.00 -0.23 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.18 0.00 0.00 0.13 0.00 0.00 0.09 0.00 0.00 -0.32 0.00 0.00 -0.17 0.00 0.00 -0.12 0.00 0.00 0.09 0.00 0.00 -0.22 0.00 0.00 0.33 -0.33 0.15 0.23 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                            dictRef="cc:rottemp"
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               </property>
               <property>
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