<?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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000035231</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N" id="a1" x3="1.8512" y3="0.6010" z3="0.0052"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.1390"
                        y3="-1.0013"
                        z3="0.0006"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.3734"
                        y3="1.3428"
                        z3="0.0008"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.1473"
                        y3="-0.2730"
                        z3="-0.0023"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.6174"
                        y3="2.0244"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.8903"
                        y3="-0.3995"
                        z3="0.0082"/>
                  <atom elementType="C" id="a7" x3="0.4967" y3="0.3050" z3="0.0015"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.2540"
                        y3="0.2640"
                        z3="-0.0104"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1872"
                        y3="-1.2117"
                        z3="-0.0014"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.6664"
                        y3="0.9807"
                        z3="-0.0013"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.6395"
                        y3="-2.6324"
                        z3="-0.0006"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.8075"
                        y3="-1.0272"
                        z3="0.9027"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.7949"
                        y3="-1.0467"
                        z3="-0.8711"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.1025"
                        y3="1.5831"
                        z3="0.0083"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.3764"
                        y3="0.8867"
                        z3="-0.9031"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.3912"
                        y3="0.9060"
                        z3="0.8664"/>
                  <atom elementType="H"
                        id="a17"
                        x3="5.0463"
                        y3="-0.4908"
                        z3="-0.0087"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.8785"
                        y3="-3.2854"
                        z3="-0.4391"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.8310"
                        y3="-2.9584"
                        z3="1.0260"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.5595"
                        y3="-2.7453"
                        z3="-0.5828"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.3017"
                        y3="2.9845"
                        z3="0.0017"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.6026"
                        y3="1.7991"
                        z3="-0.0005"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
               </bondArray>
               <formula concise="C 6 H 11 N 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09769999999997</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/C6H11N5/c1-3-8-6-10-4(2)9-5(7)11-6/h8H,3,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,6,9,10,7,5,1,4,2,3/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:22NN2N2N2NCC3CC3C3CHHHHHHHHHHH/rB:;;;;s1;s1s2s3;s6;s2s4;s3s4s5;s9;s6;s6;s1;s8;s8;s8;s11;s11;s11;s5;s5;/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-28083.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=000035231.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000035231</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 1 2 2 3 3 4 4 5 5 5 6 6 6 8 8 8 9 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">6 7 14 7 9 7 10 9 10 10 21 22 8 12 13 15 16 17 11 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.4425 1.3865 1.0137 1.3544 1.3428 1.3543 1.3427 1.3427 1.3428 1.412 1.0107 1.0106 1.5167 1.0959 1.096 1.0953 1.0953 1.0943 1.491 1.0944 1.094 1.0946</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="36">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">6 6 7 7 7 9 10 10 21 1 1 1 8 8 12 1 1 2 6 6 6 15 15 16 2 2 4 3 3 4 9 9 9 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">1 1 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">7 14 14 9 10 10 21 22 22 8 12 13 12 13 13 2 3 3 15 16 17 16 17 17 4 11 11 4 5 5 18 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">123.7573 119.5623 116.6803 114.3285 114.332 113.3682 119.4589 119.458 121.083 110.1361 110.154 110.1951 109.1788 109.0729 108.0621 117.6408 117.6496 124.7095 111.0506 111.0524 110.4408 107.7703 108.2102 108.2009 126.631 116.6743 116.6947 126.6308 116.6944 116.6748 110.9394 109.7276 110.6694 108.6564 108.0459 108.7391</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">7 7 7 14 14 14 6 6 14 14 9 9 7 7 10 10 7 7 10 10 9 9 21 21 22 22 1 1 1 12 12 12 13 13 13 2 2 2 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">6 6 6 6 6 6 7 7 7 7 7 7 9 9 7 7 10 10 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">8 12 13 8 12 13 2 3 2 3 1 3 4 11 1 2 4 5 2 11 3 5 3 4 3 4 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">179.1036 -60.4123 58.725 -1.0611 119.4229 -121.4398 -0.004 179.9122 -179.8437 0.0726 179.9238 0.014 -0.0124 -179.9195 -179.9279 -0.0181 0.0215 179.9175 0.0147 179.9218 -0.0197 -179.9158 0.0134 179.9201 -179.9152 -0.0086 -59.9195 59.9853 -179.9723 179.0113 -61.0839 58.9584 61.133 -178.9622 -58.9198 -25.5275 94.5444 -145.4521 154.5559 -85.3722 34.6313</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">109</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 3916 NPrTT= 19965 LenC2= 3694 LenP2D= 12840.</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= 132 RedAO= T EigKep= 2.80D-03 NBF= 132</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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 109</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="60">0.00545 0.00878 0.01126 0.01413 0.01533 0.01534 0.01860 0.01897 0.02115 0.02317 0.02422 0.02449 0.04036 0.04523 0.05537 0.05581 0.05753 0.07185 0.07575 0.08765 0.12697 0.14804 0.15978 0.16000 0.16000 0.16000 0.16000 0.16068 0.16171 0.16369 0.21868 0.22000 0.22547 0.24934 0.24999 0.25002 0.25310 0.26285 0.30449 0.34046 0.34131 0.34147 0.34206 0.34255 0.34280 0.34304 0.34412 0.34805 0.38220 0.43329 0.45280 0.45788 0.45931 0.46760 0.48449 0.50508 0.52720 0.55642 0.56528 0.60202</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.35841784D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00073682 0.00000074</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000078 0.00000066</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="99">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 A35 A36 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:double" dictRef="g:lastval" size="99">2.78266 2.58542 1.92978 2.61215 2.58635 2.60176 2.58443 2.58321 2.61463 2.59260 1.92079 1.92088 2.90522 2.09108 2.09056 2.08944 2.08962 2.08544 2.84843 2.08010 2.09105 2.08158 2.16189 2.09502 2.02628 2.00262 1.99073 2.00085 2.08489 2.07200 2.12629 1.92373 1.90996 1.90827 1.93233 1.93302 1.85521 2.05663 2.03702 2.18954 1.94230 1.94260 1.92056 1.89342 1.88168 1.88115 2.18737 2.04948 2.04619 2.19526 2.05323 2.03469 1.92514 1.91640 1.92512 1.88607 1.93366 1.87640 3.12778 -1.02640 0.99903 -0.01580 2.11321 -2.14456 -0.00056 -3.14098 -3.14023 0.00253 3.14023 -0.00265 0.00352 -3.11935 -3.14095 0.00191 -0.00193 3.13972 -0.00353 3.11937 0.00268 -3.13897 0.00018 -3.14136 3.14154 0.00000 -1.05736 1.05694 3.14114 3.11010 -1.05878 1.02543 1.05669 -3.11219 -1.02799 -0.42643 1.65026 -2.56814 2.73234 -1.47415 0.59064</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="99">0.00005 -0.00010 0.00001 -0.00040 0.00011 0.00003 -0.00056 -0.00014 -0.00022 -0.00022 0.00000 0.00007 0.00015 0.00003 0.00004 0.00008 0.00008 -0.00002 -0.00002 0.00004 0.00004 0.00006 -0.00005 0.00006 -0.00001 0.00002 0.00014 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00003 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00012 -0.00010 0.00007 0.00007 0.00003 -0.00008 -0.00005 -0.00005 -0.00010 0.00001 0.00009 0.00002 0.00017 -0.00019 -0.00003 0.00001 -0.00001 0.00003 -0.00005 0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00003 -0.00003 0.00001 -0.00003 0.00001 0.00004 0.00000 -0.00002 0.00004 -0.00001 0.00003 -0.00005 0.00005 0.00001 -0.00005 0.00003 -0.00007 -0.00003 0.00005 -0.00005 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00003 0.00002 0.00000 0.00003 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="99">-0.00028 -0.00012 0.00006 -0.00015 -0.00007 -0.00017 0.00013 0.00028 -0.00063 -0.00033 0.00004 0.00003 0.00037 0.00011 0.00010 0.00016 0.00016 0.00005 -0.00028 0.00013 0.00003 0.00011 -0.00001 0.00033 -0.00032 0.00003 0.00012 0.00010 -0.00041 0.00009 0.00032 -0.00001 0.00026 0.00024 -0.00023 -0.00023 -0.00002 -0.00006 0.00012 -0.00007 0.00008 0.00010 -0.00016 -0.00011 0.00005 0.00005 -0.00012 0.00014 -0.00005 -0.00007 -0.00009 0.00016 -0.00022 0.00022 -0.00020 0.00016 -0.00017 0.00023 -0.00012 -0.00025 0.00002 -0.00014 -0.00026 0.00000 -0.00035 0.00018 -0.00033 0.00020 0.00060 0.00002 -0.00061 0.00089 -0.00002 0.00055 -0.00063 0.00029 0.00055 -0.00095 0.00013 -0.00078 -0.00028 0.00056 -0.00043 0.00041 0.00007 0.00005 0.00006 -0.00009 -0.00011 -0.00010 0.00022 0.00019 0.00021 -0.00115 -0.00095 -0.00065 0.00023 0.00042 0.00072</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="99">0.00033 0.00003 -0.00007 -0.00049 0.00021 0.00016 -0.00107 -0.00052 0.00024 0.00008 -0.00006 0.00009 -0.00001 -0.00006 -0.00003 0.00001 0.00001 -0.00013 0.00028 -0.00004 0.00002 0.00004 -0.00018 -0.00008 0.00026 0.00024 0.00023 0.00001 0.00026 0.00000 -0.00026 -0.00006 -0.00001 0.00004 -0.00001 -0.00005 0.00008 0.00001 0.00030 -0.00031 0.00026 0.00026 0.00037 -0.00034 -0.00030 -0.00029 -0.00022 -0.00013 0.00037 0.00005 0.00066 -0.00071 0.00008 -0.00011 0.00022 0.00015 -0.00050 0.00016 0.00041 0.00036 0.00048 0.00062 0.00057 0.00069 -0.00021 0.00015 -0.00041 -0.00004 0.00037 -0.00003 0.00017 -0.00040 -0.00018 0.00022 -0.00059 0.00117 -0.00049 0.00008 0.00072 -0.00102 -0.00064 0.00096 -0.00097 0.00062 -0.00005 -0.00013 -0.00009 0.00000 -0.00008 -0.00004 -0.00007 -0.00015 -0.00011 0.00086 0.00103 0.00129 0.00035 0.00052 0.00078</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="99">0.00006 -0.00009 -0.00001 -0.00064 0.00014 -0.00002 -0.00094 -0.00024 -0.00039 -0.00025 -0.00002 0.00012 0.00036 0.00005 0.00007 0.00017 0.00017 -0.00007 0.00000 0.00009 0.00005 0.00014 -0.00019 0.00026 -0.00006 0.00027 0.00035 0.00011 -0.00015 0.00009 0.00006 -0.00007 0.00025 0.00029 -0.00023 -0.00028 0.00007 -0.00004 0.00042 -0.00038 0.00034 0.00035 0.00021 -0.00045 -0.00025 -0.00024 -0.00034 0.00000 0.00032 -0.00002 0.00057 -0.00055 -0.00014 0.00010 0.00002 0.00031 -0.00066 0.00039 0.00029 0.00012 0.00050 0.00048 0.00030 0.00069 -0.00056 0.00033 -0.00074 0.00015 0.00097 -0.00001 -0.00044 0.00049 -0.00020 0.00077 -0.00122 0.00146 0.00006 -0.00087 0.00085 -0.00181 -0.00092 0.00151 -0.00140 0.00103 0.00002 -0.00008 -0.00003 -0.00009 -0.00019 -0.00014 0.00014 0.00004 0.00010 -0.00028 0.00008 0.00064 0.00058 0.00094 0.00150</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="99">2.78271 2.58533 1.92977 2.61151 2.58649 2.60175 2.58349 2.58297 2.61425 2.59235 1.92076 1.92100 2.90559 2.09112 2.09063 2.08961 2.08980 2.08536 2.84843 2.08019 2.09110 2.08172 2.16169 2.09528 2.02622 2.00290 1.99107 2.00096 2.08474 2.07209 2.12636 1.92366 1.91021 1.90856 1.93210 1.93274 1.85528 2.05659 2.03744 2.18916 1.94265 1.94295 1.92077 1.89296 1.88143 1.88090 2.18703 2.04949 2.04651 2.19525 2.05380 2.03413 1.92499 1.91650 1.92514 1.88638 1.93300 1.87679 3.12808 -1.02628 0.99952 -0.01532 2.11351 -2.14387 -0.00112 -3.14065 -3.14098 0.00268 3.14119 -0.00266 0.00308 -3.11886 -3.14115 0.00268 -0.00315 3.14118 -0.00347 3.11850 0.00353 -3.14077 -0.00073 -3.13984 3.14014 0.00103 -1.05735 1.05686 3.14112 3.11001 -1.05897 1.02529 1.05683 -3.11215 -1.02789 -0.42672 1.65034 -2.56750 2.73292 -1.47321 0.59214</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">0.000563 0.000094 0.002743 0.000737</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.293426e-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 1 2 2 3 3 4 4 5 5 5 6 6 6 8 8 8 9 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">6 7 14 7 9 7 10 9 10 10 21 22 8 12 13 15 16 17 11 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.4725 1.3681 1.0212 1.3823 1.3686 1.3768 1.3676 1.367 1.3836 1.3719 1.0164 1.0165 1.5374 1.1065 1.1063 1.1057 1.1058 1.1036 1.5073 1.1007 1.1065 1.1015</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0006|-DE/DX =   -0.0001|-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 =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">6 6 7 7 7 9 10 10 21 1 1 1 8 8 12 1 1 2 6 6 6 15 15 16 2 2 4 3 3 4 9 9 9 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">1 1 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">7 14 14 9 10 10 21 22 22 8 12 13 12 13 13 2 3 3 15 16 17 16 17 17 4 11 11 4 5 5 18 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">123.8669 120.0359 116.0971 114.7417 114.0602 114.6402 119.4554 118.717 121.8276 110.2218 109.4326 109.3359 110.7143 110.7537 106.2956 117.8363 116.7126 125.4511 111.2858 111.3029 110.0399 108.4848 107.8122 107.7818 125.3269 117.4267 117.2382 125.7794 117.6416 116.579 110.3023 109.8014 110.301 108.0637 110.7908 107.5096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">7 7 7 14 14 14 6 6 14 14 9 9 7 7 10 10 7 7 10 10 9 9 21 21 22 22 1 1 1 12 12 12 13 13 13 2 2 2 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">6 6 6 6 6 6 7 7 7 7 7 7 9 9 7 7 10 10 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="40">8 12 13 8 12 13 2 3 2 3 1 3 4 11 1 2 4 5 2 11 3 5 3 4 3 4 15 16 17 15 16 17 15 16 17 18 19 20 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="40">179.2088 -58.8082 57.2399 -0.9052 121.0778 -122.8741 -0.032 -179.9651 -179.9221 0.1447 179.9218 -0.1516 0.2015 -178.7255 -179.9633 0.1093 -0.1105 179.8929 -0.202 178.7268 0.1537 -179.8496 0.0105 -179.9864 179.9972 0.0003 -60.5825 60.5582 179.9743 178.1957 -60.6636 58.7525 60.5438 -178.3155 -58.8994 -24.4329 94.5529 -147.1433 156.5517 -84.4625</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="1.8512" y3="0.6010" z3="0.0052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.1390"
                                 y3="-1.0013"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.3734"
                                 y3="1.3428"
                                 z3="0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.1473"
                                 y3="-0.2730"
                                 z3="-0.0023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.6174"
                                 y3="2.0244"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.8903"
                                 y3="-0.3995"
                                 z3="0.0082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.4967" y3="0.3050" z3="0.0015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.2540"
                                 y3="0.2640"
                                 z3="-0.0104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.1872"
                                 y3="-1.2117"
                                 z3="-0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.6664"
                                 y3="0.9807"
                                 z3="-0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.6395"
                                 y3="-2.6324"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.8075"
                                 y3="-1.0272"
                                 z3="0.9027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.7949"
                                 y3="-1.0467"
                                 z3="-0.8711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.1025"
                                 y3="1.5831"
                                 z3="0.0083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.3764"
                                 y3="0.8867"
                                 z3="-0.9031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.3912"
                                 y3="0.9060"
                                 z3="0.8664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="5.0463"
                                 y3="-0.4908"
                                 z3="-0.0087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.8785"
                                 y3="-3.2854"
                                 z3="-0.4391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.8310"
                                 y3="-2.9584"
                                 z3="1.0260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.5595"
                                 y3="-2.7453"
                                 z3="-0.5828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.3017"
                                 y3="2.9845"
                                 z3="0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.6026"
                                 y3="1.7991"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 11 N 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09769999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H11N5/c1-3-8-6-10-4(2)9-5(7)11-6/h8H,3,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,6,9,10,7,5,1,4,2,3/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:22NN2N2N2NCC3CC3C3CHHHHHHHHHHH/rB:;;;;s1;s1s2s3;s6;s2s4;s3s4s5;s9;s6;s6;s1;s8;s8;s8;s11;s11;s11;s5;s5;/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">1.8734410 0.6903154 0.5092858</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="91">-0.04690 -0.02663 0.07679 0.07879 0.09310 0.09336 0.11453 0.11887 0.12375 0.13692 0.15548 0.16310 0.17064 0.17398 0.19033 0.20162 0.20337 0.20637 0.21979 0.22471 0.23540 0.24418 0.26324 0.27211 0.27733 0.28580 0.29036 0.29908 0.30263 0.31613 0.33193 0.34950 0.36473 0.37106 0.38247 0.39565 0.41186 0.43073 0.44434 0.45835 0.47157 0.52301 0.52475 0.53763 0.57386 0.58520 0.59314 0.59885 0.62894 0.66264 0.66607 0.70205 0.72194 0.73939 0.77139 0.79613 0.82662 0.85665 0.86425 0.88658 0.89193 0.93208 0.94632 0.95477 0.99990 1.06655 1.07446 1.08815 1.10988 1.11557 1.11846 1.15674 1.17638 1.25721 1.28296 1.31954 1.37777 1.41544 1.47453 1.48690 22.42888 22.46450 22.46924 22.53518 22.63496 22.65282 31.45829 31.48902 31.51803 31.55602 31.56463</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="132">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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4   N  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   N  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  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="132">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="132">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="132">1.15909 0.83121 0.82291 0.69535 0.95392 0.98284 1.19466 0.08730 0.13256 0.47052 1.15965 0.83037 0.88398 0.71120 1.02550 1.03606 0.91524 0.06486 0.12239 0.31651 1.15958 0.83050 0.87660 0.69276 0.93492 1.11404 0.94174 -0.06100 0.28281 0.31791 1.15965 0.83038 0.88569 0.70164 1.12819 0.93129 0.91890 0.28447 -0.09210 0.30829 1.15910 0.83135 0.82228 0.72737 0.97356 0.96771 1.20103 0.18542 0.18626 0.55019 1.17424 0.81434 0.73600 0.57969 0.82285 0.87014 0.97174 0.03017 0.08728 0.22379 1.17437 0.81428 0.78428 0.21579 0.87775 0.89617 0.78503 -0.00623 0.22404 0.18973 1.17419 0.81433 0.72400 0.68701 0.88717 0.91760 0.93005 0.14994 0.22749 0.21608 1.17445 0.81412 0.78845 0.29472 0.87979 0.94025 0.72751 0.14567 -0.03297 0.20467 1.17440 0.81427 0.78507 0.21867 0.88205 0.88466 0.77780 0.15864 0.12531 0.18475 1.17415 0.81427 0.72973 0.68568 0.94584 0.87963 0.93277 0.21354 0.15736 0.21743 0.51760 0.25122 0.51735 0.25093 0.49557 0.18200 0.51401 0.26326 0.51412 0.26412 0.51284 0.25458 0.51036 0.24882 0.50971 0.24981 0.51003 0.25009 0.49291 0.18395 0.49222 0.18192</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2361 1.4322 0.0452</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8924</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-54.0518 -59.5854 -67.0904</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.1592 -0.0443 -0.0353</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.1907 0.6572 -6.8479 -3.1592 -0.0443 -0.0353</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-5.4327 20.2323 0.7940 -25.5835 26.6942 -0.5418 -3.2142 -2.2568 0.1116 0.3589</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1870.2242 -701.8694 -85.4066 -108.5131 3.9418 -46.4838 0.7372 -1.2988 -2.4809 -390.2353 -362.9139 -147.6284 1.4807 -1.3968 6.0344</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="1.844892"
                                 y3="0.616931"
                                 z3="0.005847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.145249"
                                 y3="-1.01387"
                                 z3="-0.014098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.361988"
                                 y3="1.385377"
                                 z3="0.002562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.167801"
                                 y3="-0.268728"
                                 z3="-0.017147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.614757"
                                 y3="2.032388"
                                 z3="0.001347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.91168"
                                 y3="-0.398085"
                                 z3="0.002062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.509489"
                                 y3="0.319509"
                                 z3="-0.001625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.291041"
                                 y3="0.280743"
                                 z3="-0.007247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.204758"
                                 y3="-1.238865"
                                 z3="-0.019324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.681693"
                                 y3="1.02661"
                                 z3="-0.004489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.669749"
                                 y3="-2.672583"
                                 z3="-0.003153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.802416"
                                 y3="-1.050312"
                                 z3="0.889256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.791076"
                                 y3="-1.052943"
                                 z3="-0.881377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.083955"
                                 y3="1.609693"
                                 z3="0.01626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.422654"
                                 y3="0.910012"
                                 z3="-0.906822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.432952"
                                 y3="0.914472"
                                 z3="0.88774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="5.088121"
                                 y3="-0.482486"
                                 z3="-0.0096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.890926"
                                 y3="-3.331375"
                                 z3="-0.416745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.870306"
                                 y3="-2.989893"
                                 z3="1.037768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.609731"
                                 y3="-2.77589"
                                 z3="-0.568056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.305852"
                                 y3="3.000704"
                                 z3="0.010434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.600465"
                                 y3="1.78419"
                                 z3="-0.003792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 11 N 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09769999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H11N5/c1-3-8-6-10-4(2)9-5(7)11-6/h8H,3,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,6,9,10,7,5,1,4,2,3/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:22NN2N2N2NCC3CC3C3CHHHHHHHHHHH/rB:;;;;s1;s1s2s3;s6;s2s4;s3s4s5;s9;s6;s6;s1;s8;s8;s8;s11;s11;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.355567 0.000000 2.336843 2.452336 0.000000 4.109334 2.430112 2.448961 0.000000 4.678889 4.110664 2.343841 2.344194 0.000000 1.472518 2.834183 3.727954 5.081164 6.037276 0.000000 1.368143 1.382290 1.376794 2.741194 3.562986 2.507086 0.000000 2.469178 4.343232 4.782363 6.482180 7.124492 1.537378 3.781755 0.000000 3.570010 1.368637 2.756335 1.366976 3.562249 4.201479 2.316783 5.702031 0.000000 3.550316 2.738863 1.367620 1.383605 1.371944 4.809249 2.302450 6.019126 2.315182 0.000000 4.813905 2.458794 4.263485 2.454948 4.798938 5.114964 3.701580 6.652306 1.507324 3.699213 0.000000 2.115884 2.806762 4.090509 5.112289 6.295807 1.106549 2.815599 2.188933 4.113212 5.021914 4.840291 0.000000 2.114453 2.784619 4.082715 5.094345 6.286613 1.106277 2.804145 2.189227 4.091991 5.009904 4.826331 1.770671 0.000000 1.021194 3.262298 2.456246 4.648335 4.717710 2.171751 2.035642 2.576410 4.350998 3.810581 5.694608 2.890318 2.897482 0.000000 2.750222 4.774356 4.893440 6.753892 7.183986 2.195503 4.059673 1.105684 6.088768 6.171779 7.125236 3.113509 2.552624 2.609817 0.000000 2.750331 4.787088 4.898647 6.766737 7.190663 2.195791 4.066757 1.105781 6.102737 6.180415 7.134677 2.553238 3.113881 2.600114 1.794596 0.000000 3.424543 4.971355 5.761314 7.259074 8.103026 2.178108 4.648347 1.103567 6.338180 6.935977 7.103898 2.520875 2.522267 3.660996 1.785191 1.784924 0.000000 4.822074 2.570333 4.764802 3.342139 5.649455 4.820726 3.932231 6.329918 2.152912 4.448292 1.100741 4.533173 4.354799 5.783733 6.816427 6.933438 6.635580 0.000000 5.279842 3.012233 4.742326 2.933613 5.181860 5.536925 4.206650 7.053461 2.150929 4.153814 1.106537 5.061458 5.400312 6.151085 7.654544 7.416039 7.470192 1.786449 0.000000 5.628878 3.316851 4.763832 2.604739 4.841878 6.038623 4.430787 7.568234 2.153486 3.954475 1.101524 5.864531 5.677626 6.450229 7.947018 8.083161 8.051615 1.812664 1.780791 0.000000 4.786551 4.703754 2.527440 3.272462 1.016436 6.226916 3.887813 7.135650 4.380324 2.070469 5.708852 6.578561 6.573131 4.604927 7.105290 7.108692 8.173362 6.502286 6.093633 5.813436 0.000000 5.569065 4.675427 3.262947 2.503433 1.016488 6.868070 4.363142 8.033444 3.857268 2.062913 4.857004 7.058953 7.047785 5.687133 8.120966 8.129392 8.979386 5.803545 5.183644 4.700455 1.776550 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8176376 0.6810992 0.5001515</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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 3916 NPrTT= 19965 LenC2= 3690 LenP2D= 12795.</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= 132 RedAO= T EigKep= 3.00D-03 NBF= 132</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22.</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">-508.111149040445</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.171945671584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060796631139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.353373850466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.181428178882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.357590777741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004216927275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.361106749611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003515971871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.361856549402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000749799790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.361890663247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034113846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.361893377779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002714532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.361901892894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008515114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.361901855172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000037722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.361902020118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000164946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.361902039399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.361902047385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.361902047601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.361902047650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.361902047651</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">-508.361902048</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.065722089749e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.397453440765e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.762716224379e+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=39779733.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72450 IEndB=       72450 NGot=   402653184 MDV=   364049704</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   364049704 LenY=   364031839</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=   8778 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.86327055e-01 5.63466298e-01 1.78016485e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026519668 0.004323476 -0.000301296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014565064 -0.011943980 0.000053753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011147998 0.018490183 -0.000636644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018984374 -0.008841973 0.000082332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019975970 -0.021359814 -0.000086691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006581813 -0.007509918 -0.000119544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033645373 0.011979830 0.001112608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004828261 0.004002613 0.000023949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007224417 -0.028837240 -0.002951494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034509494 0.053714773 0.001031400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001323224 -0.007432563 -0.005953644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002517833 -0.006595418 0.003784918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002878306 -0.006446975 -0.003457039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000706795 0.006598689 -0.000038743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001909802 0.003434822 -0.006208958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002097121 0.003605825 0.006114598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004409976 -0.003404014 0.000030733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005305969 -0.002014538 0.000816325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002358125 -0.003643488 0.006482604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006172074 0.000858166 0.000261356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003209692 0.004324136 -0.000027635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004482729 -0.003302594 -0.000012889</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053714773</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012196502</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">-508.369878644622</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.369902542102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023897480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.369902084010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000458093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.369902756032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000672022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.369902785783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.369902788397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.369902788898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.369902788952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.369902788958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-508.369902789</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.060330101708e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.384551028176e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.702386938818e+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=39779733.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72450 IEndB=       72450 NGot=   402653184 MDV=   364049704</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   364049704 LenY=   364031839</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=   8778 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="132">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="132">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="132">-14.019228 -14.014566 -13.987298 -13.982193 -13.981743 -10.001859 -9.996754 -9.968593 -9.932186 -9.897477 -9.881466 -0.935588 -0.873270 -0.841846 -0.797996 -0.775682 -0.689558 -0.663705 -0.596854 -0.568592 -0.561833 -0.516812 -0.483151 -0.448439 -0.440360 -0.420414 -0.408963 -0.397920 -0.358894 -0.355086 -0.343833 -0.336293 -0.335540 -0.331845 -0.303411 -0.295470 -0.269901 -0.207468 -0.201048 -0.198349 -0.195704 -0.046775 -0.025934 0.072176 0.075485 0.085527 0.090076 0.109496 0.113137 0.118779 0.130470 0.154337 0.158174 0.165059 0.168595 0.183035 0.195909 0.198907 0.202907 0.213392 0.216983 0.240641 0.247108 0.262839 0.269267 0.278416 0.284748 0.286996 0.297699 0.301240 0.311162 0.324686 0.356749 0.361155 0.372884 0.379318 0.382284 0.413938 0.415683 0.426083 0.447069 0.465544 0.511194 0.522778 0.524829 0.559153 0.573447 0.584559 0.591232 0.625651 0.658694 0.668960 0.695002 0.720700 0.735154 0.766338 0.791713 0.820843 0.853455 0.859216 0.886979 0.888357 0.923940 0.940690 0.954218 1.005144 1.062045 1.068806 1.080220 1.094348 1.109771 1.114274 1.159352 1.180881 1.245579 1.280243 1.321690 1.380804 1.416216 1.473974 1.488612 22.415671 22.458526 22.462977 22.530679 22.621628 22.642278 31.456341 31.488450 31.518857 31.554568 31.562178</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="132">22.045380 22.045841 22.045765 22.045713 22.045397 15.957899 15.957147 15.957219 15.959662 15.956927 15.955038 1.802747 1.920172 1.942616 2.040815 2.127356 1.527240 1.523036 1.701554 1.639392 1.555388 1.493762 1.561034 1.539368 1.697334 0.988923 1.495764 1.064122 1.088632 1.466725 1.292550 1.171397 1.164470 1.228292 1.246528 1.988611 1.416098 1.769273 1.915081 1.914555 1.761680 1.821410 1.981326 1.371884 1.338156 2.253267 1.105583 1.241329 1.222271 1.145051 1.336334 0.951232 1.230652 1.045205 1.552239 1.349331 1.492290 1.309549 1.325348 1.816942 1.590692 1.089523 1.497827 1.300966 1.376405 1.330243 1.686309 1.481887 2.239221 1.175111 1.704426 1.866708 2.415428 1.569484 1.636739 2.436947 1.635874 1.701713 2.048062 2.811490 2.612861 2.723748 3.124945 2.114061 2.828264 3.779596 2.129585 2.182381 2.081594 2.090187 2.123997 2.027075 2.286988 2.166275 2.310992 2.470307 2.465177 2.629144 2.555250 2.890104 2.937956 2.903915 3.127102 3.099779 3.004107 2.459209 2.509728 2.585732 2.593956 2.586629 2.550718 2.627160 2.718133 2.622199 2.645815 3.039984 3.342033 3.675966 3.853496 4.027409 4.040723 57.397303 57.402450 57.403932 57.408028 57.380101 57.386723 80.072272 80.073153 80.075729 80.071330 80.070018</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.060330101708D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT442.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri May  5 18:20:05 2017</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">N N N N N C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.330355 -0.065756 -0.089861 -0.056406 -0.604251 -0.310236 0.044782 -0.727847 0.063356 -0.005605 -0.750407 0.231181 0.231711 0.322433 0.222730 0.221766 0.232576 0.240827 0.240485 0.239876 0.323137 0.325862</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="36">-10.00186 -9.99675 -9.96859 -9.93219 -9.89748 -9.88147 -0.93559 -0.87327 -0.84185 -0.79800 -0.77568 -0.68956 -0.66371 -0.59685 -0.56859 -0.56183 -0.51681 -0.48315 -0.44844 -0.44036 -0.42041 -0.40896 -0.39792 -0.35889 -0.35509 -0.34383 -0.33629 -0.33554 -0.33185 -0.30341 -0.29547 -0.26990 -0.20747 -0.20105 -0.19835 -0.19570</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="91">-0.04678 -0.02593 0.07218 0.07549 0.08553 0.09008 0.10950 0.11314 0.11878 0.13047 0.15434 0.15817 0.16506 0.16860 0.18303 0.19591 0.19891 0.20291 0.21339 0.21698 0.24064 0.24711 0.26284 0.26927 0.27842 0.28475 0.28700 0.29770 0.30124 0.31116 0.32469 0.35675 0.36116 0.37288 0.37932 0.38228 0.41394 0.41568 0.42608 0.44707 0.46554 0.51119 0.52278 0.52483 0.55915 0.57345 0.58456 0.59123 0.62565 0.65869 0.66896 0.69500 0.72070 0.73515 0.76634 0.79171 0.82084 0.85346 0.85922 0.88698 0.88836 0.92394 0.94069 0.95422 1.00514 1.06204 1.06881 1.08022 1.09435 1.10977 1.11427 1.15935 1.18088 1.24558 1.28024 1.32169 1.38080 1.41622 1.47397 1.48861 22.41567 22.45853 22.46298 22.53068 22.62163 22.64228 31.45634 31.48845 31.51886 31.55457 31.56218</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="132">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="132">-14.01923 -14.01457 -13.98730 -13.98219 -13.98174 -10.00186 -9.99675 -9.96859 -9.93219 -9.89748 -9.88147 -0.93559 -0.87327 -0.84185 -0.79800 -0.77568 -0.68956 -0.66371 -0.59685 -0.56859 -0.56183 -0.51681 -0.48315 -0.44844 -0.44036 -0.42041 -0.40896 -0.39792 -0.35889 -0.35509 -0.34383 -0.33629 -0.33554 -0.33185 -0.30341 -0.29547 -0.26990 -0.20747 -0.20105 -0.19835 -0.19570 -0.04678 -0.02593 0.07218 0.07549 0.08553 0.09008 0.10950 0.11314 0.11878 0.13047 0.15434 0.15817 0.16506 0.16860 0.18303 0.19591 0.19891 0.20291 0.21339 0.21698 0.24064 0.24711 0.26284 0.26927 0.27842 0.28475 0.28700 0.29770 0.30124 0.31116 0.32469 0.35675 0.36116 0.37288 0.37932 0.38228 0.41394 0.41568 0.42608 0.44707 0.46554 0.51119 0.52278 0.52483 0.55915 0.57345 0.58456 0.59123 0.62565 0.65869 0.66896 0.69500 0.72070 0.73515 0.76634 0.79171 0.82084 0.85346 0.85922 0.88698 0.88836 0.92394 0.94069 0.95422 1.00514 1.06204 1.06881 1.08022 1.09435 1.10977 1.11427 1.15935 1.18088 1.24558 1.28024 1.32169 1.38080 1.41622 1.47397 1.48861 22.41567 22.45853 22.46298 22.53068 22.62163 22.64228 31.45634 31.48845 31.51886 31.55457 31.56218</array>
                        <matrix cols="132"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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               </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">1.1806 1.6179 0.0945</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0051</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-52.8668 -58.8531 -67.5112</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.7546 -0.1191 -0.1360</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.8769 0.8906 -7.7675 -3.7546 -0.1191 -0.1360</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-4.9776 19.9018 1.6195 -27.7016 28.2199 -0.0785 -3.0714 -2.0367 0.7998 0.5186</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1881.6693 -717.8515 -86.3895 -115.8180 2.8958 -54.7218 -0.6137 -2.1245 -3.3020 -392.0541 -367.6484 -151.7725 1.0004 -2.3043 3.7914</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">-508.3699028</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.967E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.599E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.1127942,0.6621378,-5.774932,-2.7914604,-0.0885154,-0.1011035</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H11N5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4644762 0.6365374 0.0371753</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="1.84489157"
                        y3="0.61693104"
                        z3="0.00584711">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000040103 0.000016363 -0.000018812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000171126 0.000465654 0.000020385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000638765 -0.000320922 -0.000106190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000165448 0.000186630 -0.000007357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000072702 -0.000238603 -0.000064185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000209967 -0.000100253 0.000011009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000142430 -0.000276883 0.000110496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000012384 -0.000110602 0.000001222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000279741 -0.000046118 -0.000231109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000467500 0.000285591 0.000246336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000031208 0.000038029 0.000230781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000029463 -0.000021116 0.000024386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000042515 -0.000019925 -0.000036624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000038102 0.000018566 -0.000024658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000060745 0.000081845 -0.000042447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000061324 0.000083579 0.000040155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000013322 0.000047800 -0.000000534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000016686 -0.000010450 -0.000076390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000562 -0.000006428 0.000041678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003215 -0.000027265 -0.000101379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000020485 -0.000016646 -0.000012841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000073238 -0.000028846 -0.000003924</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.14524878"
                        y3="-1.0138697"
                        z3="-0.0140977"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.36198803"
                        y3="1.38537663"
                        z3="0.00256183"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.16780122"
                        y3="-0.26872801"
                        z3="-0.01714686"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.61475693"
                        y3="2.03238782"
                        z3="0.00134736"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.91168006"
                        y3="-0.39808524"
                        z3="0.00206197"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.50948861"
                        y3="0.31950947"
                        z3="-0.00162517"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.29104123"
                        y3="0.2807428"
                        z3="-0.00724735"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.20475773"
                        y3="-1.23886502"
                        z3="-0.01932372"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.68169316"
                        y3="1.02661031"
                        z3="-0.00448916"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.66974904"
                        y3="-2.6725827"
                        z3="-0.00315283"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.80241632"
                        y3="-1.05031221"
                        z3="0.88925577"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.79107609"
                        y3="-1.05294294"
                        z3="-0.88137745"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.08395538"
                        y3="1.60969329"
                        z3="0.01625995"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.42265446"
                        y3="0.91001242"
                        z3="-0.90682186"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.43295206"
                        y3="0.91447174"
                        z3="0.88773954"/>
                  <atom elementType="H"
                        id="a17"
                        x3="5.08812063"
                        y3="-0.48248635"
                        z3="-0.00959963"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.89092565"
                        y3="-3.33137498"
                        z3="-0.41674474"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.87030579"
                        y3="-2.9898928"
                        z3="1.03776761"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.60973128"
                        y3="-2.77589"
                        z3="-0.56805603"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.30585178"
                        y3="3.00070428"
                        z3="0.01043383"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.60046457"
                        y3="1.78419016"
                        z3="-0.00379244"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09769999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H11N5/c1-3-8-6-10-4(2)9-5(7)11-6/h8H,3,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,6,9,10,7,5,1,4,2,3/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:22NN2N2N2NCC3CC3C3CHHHHHHHHHHH/rB:;;;;s1;s1s2s3;s6;s2s4;s3s4s5;s9;s6;s6;s1;s8;s8;s8;s11;s11;s11;s5;s5;/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-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000035231</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H11N5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="1.84489"
                        y3="0.61693"
                        z3="0.00585"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.14525"
                        y3="-1.01387"
                        z3="-0.0141"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.36199"
                        y3="1.38538"
                        z3="0.00256"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.1678"
                        y3="-0.26873"
                        z3="-0.01715"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.61476"
                        y3="2.03239"
                        z3="0.00135"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.91168"
                        y3="-0.39809"
                        z3="0.00206"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.50949"
                        y3="0.31951"
                        z3="-0.00163"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.29104"
                        y3="0.28074"
                        z3="-0.00725"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.20476"
                        y3="-1.23887"
                        z3="-0.01932"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.68169"
                        y3="1.02661"
                        z3="-0.00449"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.66975"
                        y3="-2.67258"
                        z3="-0.00315"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.80242"
                        y3="-1.05031"
                        z3="0.88926"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.79108"
                        y3="-1.05294"
                        z3="-0.88138"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.08396"
                        y3="1.60969"
                        z3="0.01626"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.42265"
                        y3="0.91001"
                        z3="-0.90682"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.43295"
                        y3="0.91447"
                        z3="0.88774"/>
                  <atom elementType="H"
                        id="a17"
                        x3="5.08812"
                        y3="-0.48249"
                        z3="-0.0096"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.89093"
                        y3="-3.33137"
                        z3="-0.41675"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.87031"
                        y3="-2.98989"
                        z3="1.03777"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.60973"
                        y3="-2.77589"
                        z3="-0.56806"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.30585"
                        y3="3.0007"
                        z3="0.01043"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.60047"
                        y3="1.78419"
                        z3="-0.00379"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
               </bondArray>
               <formula concise="C 6 H 11 N 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09769999999997</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/C6H11N5/c1-3-8-6-10-4(2)9-5(7)11-6/h8H,3,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,6,9,10,7,5,1,4,2,3/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:22NN2N2N2NCC3CC3C3CHHHHHHHHHHH/rB:;;;;s1;s1s2s3;s6;s2s4;s3s4s5;s9;s6;s6;s1;s8;s8;s8;s11;s11;s11;s5;s5;/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-8468.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=000035231-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000035231</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">14 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">2 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000635 0.000160 0.112941 0.036808</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">-4.725786e-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">599.9094039850</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">308</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">41</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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="1.844892"
                                 y3="0.616931"
                                 z3="0.005847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.145249"
                                 y3="-1.01387"
                                 z3="-0.014098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.361988"
                                 y3="1.385377"
                                 z3="0.002562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.167801"
                                 y3="-0.268728"
                                 z3="-0.017147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.614757"
                                 y3="2.032388"
                                 z3="0.001347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.91168"
                                 y3="-0.398085"
                                 z3="0.002062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.509489"
                                 y3="0.319509"
                                 z3="-0.001625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.291041"
                                 y3="0.280743"
                                 z3="-0.007247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.204758"
                                 y3="-1.238865"
                                 z3="-0.019324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.681693"
                                 y3="1.02661"
                                 z3="-0.004489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.669749"
                                 y3="-2.672583"
                                 z3="-0.003153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.802416"
                                 y3="-1.050312"
                                 z3="0.889256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.791076"
                                 y3="-1.052943"
                                 z3="-0.881377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.083955"
                                 y3="1.609693"
                                 z3="0.01626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.422654"
                                 y3="0.910012"
                                 z3="-0.906822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.432952"
                                 y3="0.914472"
                                 z3="0.88774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="5.088121"
                                 y3="-0.482486"
                                 z3="-0.0096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.890926"
                                 y3="-3.331375"
                                 z3="-0.416745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.870306"
                                 y3="-2.989893"
                                 z3="1.037768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.609731"
                                 y3="-2.77589"
                                 z3="-0.568056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.305852"
                                 y3="3.000704"
                                 z3="0.010434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.600465"
                                 y3="1.78419"
                                 z3="-0.003792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 11 N 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09769999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H11N5/c1-3-8-6-10-4(2)9-5(7)11-6/h8H,3,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,6,9,10,7,5,1,4,2,3/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:22NN2N2N2NCC3CC3C3CHHHHHHHHHHH/rB:;;;;s1;s1s2s3;s6;s2s4;s3s4s5;s9;s6;s6;s1;s8;s8;s8;s11;s11;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.355567 0.000000 2.336844 2.452336 0.000000 4.109334 2.430112 2.448961 0.000000 4.678890 4.110664 2.343841 2.344194 0.000000 1.472518 2.834183 3.727954 5.081164 6.037276 0.000000 1.368144 1.382290 1.376795 2.741194 3.562987 2.507085 0.000000 2.469178 4.343232 4.782363 6.482180 7.124492 1.537378 3.781755 0.000000 3.570011 1.368638 2.756336 1.366976 3.562249 4.201480 2.316783 5.702031 0.000000 3.550316 2.738863 1.367620 1.383605 1.371945 4.809249 2.302451 6.019126 2.315181 0.000000 4.813905 2.458794 4.263486 2.454948 4.798939 5.114964 3.701580 6.652306 1.507324 3.699213 0.000000 2.115883 2.806762 4.090509 5.112289 6.295807 1.106550 2.815598 2.188933 4.113212 5.021914 4.840291 0.000000 2.114453 2.784618 4.082715 5.094345 6.286613 1.106277 2.804145 2.189227 4.091991 5.009904 4.826331 1.770671 0.000000 1.021193 3.262298 2.456246 4.648334 4.717710 2.171751 2.035642 2.576410 4.350998 3.810580 5.694608 2.890317 2.897482 0.000000 2.750221 4.774356 4.893440 6.753891 7.183986 2.195502 4.059672 1.105684 6.088768 6.171779 7.125235 3.113509 2.552623 2.609817 0.000000 2.750331 4.787088 4.898647 6.766737 7.190663 2.195791 4.066757 1.105782 6.102737 6.180415 7.134677 2.553238 3.113881 2.600115 1.794597 0.000000 3.424542 4.971355 5.761315 7.259074 8.103027 2.178108 4.648347 1.103567 6.338180 6.935977 7.103898 2.520876 2.522267 3.660996 1.785190 1.784925 0.000000 4.822075 2.570333 4.764803 3.342139 5.649456 4.820726 3.932231 6.329918 2.152912 4.448292 1.100741 4.533174 4.354799 5.783733 6.816427 6.933439 6.635581 0.000000 5.279842 3.012234 4.742327 2.933613 5.181861 5.536926 4.206650 7.053461 2.150929 4.153814 1.106538 5.061458 5.400312 6.151085 7.654543 7.416039 7.470192 1.786450 0.000000 5.628878 3.316851 4.763832 2.604739 4.841878 6.038623 4.430787 7.568234 2.153486 3.954474 1.101523 5.864530 5.677626 6.450229 7.947017 8.083161 8.051615 1.812664 1.780791 0.000000 4.786551 4.703754 2.527440 3.272462 1.016435 6.226916 3.887814 7.135650 4.380324 2.070470 5.708853 6.578561 6.573131 4.604927 7.105290 7.108693 8.173362 6.502286 6.093633 5.813435 0.000000 5.569066 4.675427 3.262947 2.503433 1.016489 6.868070 4.363143 8.033445 3.857268 2.062914 4.857004 7.058953 7.047785 5.687133 8.120966 8.129393 8.979386 5.803545 5.183644 4.700455 1.776550 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H11N5</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="-1.762899"
                                 y3="-0.60388"
                                 z3="0.007594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.047882"
                                 y3="1.010784"
                                 z3="-0.008904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.436608"
                                 y3="-1.393181"
                                 z3="0.004244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.258011"
                                 y3="0.24378"
                                 z3="-0.011926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.683151"
                                 y3="-2.061491"
                                 z3="0.003179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.820027"
                                 y3="0.421196"
                                 z3="0.004853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.424736"
                                 y3="-0.319104"
                                 z3="0.001282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.205748"
                                 y3="-0.244525"
                                 z3="-0.006239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.304197"
                                 y3="1.222995"
                                 z3="-0.013076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.759654"
                                 y3="-1.046915"
                                 z3="-0.001558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.782733"
                                 y3="2.652218"
                                 z3="0.005591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.705066"
                                 y3="1.070967"
                                 z3="0.893128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.692757"
                                 y3="1.076268"
                                 z3="-0.877492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.011356"
                                 y3="-1.594349"
                                 z3="0.016321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.342833"
                                 y3="-0.871108"
                                 z3="-0.906871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.35413"
                                 y3="-0.878285"
                                 z3="0.887676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.995565"
                                 y3="0.526219"
                                 z3="-0.007805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.010403"
                                 y3="3.319003"
                                 z3="-0.407368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.98573"
                                 y3="2.965982"
                                 z3="1.047114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.723952"
                                 y3="2.747506"
                                 z3="-0.558661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.365087"
                                 y3="-3.026852"
                                 z3="0.010583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.671167"
                                 y3="-1.822629"
                                 z3="-0.001058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 11 N 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09769999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H11N5/c1-3-8-6-10-4(2)9-5(7)11-6/h8H,3,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,11,6,9,10,7,5,1,4,2,3/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:22NN2N2N2NCC3CC3C3CHHHHHHHHHHH/rB:;;;;s1;s1s2s3;s6;s2s4;s3s4s5;s9;s6;s6;s1;s8;s8;s8;s11;s11;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8176373 0.6810992 0.5001515</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= 3916 NPrTT= 19965 LenC2= 3690 LenP2D= 12795.</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= 132 RedAO= T EigKep= 3.00D-03 NBF= 132</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22.</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">-508.131783868139</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.183547163342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051763295203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.357626227504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174079064162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.362578737841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004952510337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.368808942074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006230204233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.369862412938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001053470864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.369897593577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035180639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.369902735265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005141688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.369895066373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007668892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.369894907031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000159343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.369895220500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000313470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.369895226652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.369895242017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.369895242463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.369895242512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-508.369895242525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-508.369895243</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.060330474361e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.384551053577e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.702387069132e+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=39780217.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72934 IEndB=       72934 NGot=  4160749568 MDV=  4122145604</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4122145604 LenY=  4122127739</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=   8778 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 4160749212 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=39713860.</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= 8778 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 5.41D-15 1.45D-09 XBig12= 2.69D+02 8.15D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 5.41D-15 1.45D-09 XBig12= 1.07D+02 2.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 5.41D-15 1.45D-09 XBig12= 3.49D-01 7.24D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 5.41D-15 1.45D-09 XBig12= 2.23D-04 1.92D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">40 vectors produced by pass 4 Test12= 5.41D-15 1.45D-09 XBig12= 2.25D-08 1.99D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 5.41D-15 1.45D-09 XBig12= 1.69D-12 1.64D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.41D-15 1.45D-09 XBig12= 4.05D-16 2.18D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.43D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 311 with 69 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 104.48 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">144.308 -5.071 111.800 0.105 0.514 57.336</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">256.067 -16.174 202.957 -0.053 0.672 89.530</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">PT446.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun May  7 02:28:47 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-14.01923 -14.01456 -13.98730 -13.98219 -13.98174 -10.00186 -9.99675 -9.96859 -9.93219 -9.89748 -9.88147 -0.93559 -0.87327 -0.84185 -0.79800 -0.77568 -0.68956 -0.66370 -0.59685 -0.56859 -0.56183 -0.51681 -0.48315 -0.44844 -0.44036 -0.42041 -0.40896 -0.39792 -0.35889 -0.35509 -0.34383 -0.33629 -0.33554 -0.33185 -0.30341 -0.29547 -0.26990 -0.20747 -0.20105 -0.19835 -0.19570</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="91">-0.04678 -0.02593 0.07218 0.07549 0.08553 0.09008 0.10950 0.11314 0.11878 0.13047 0.15434 0.15817 0.16506 0.16860 0.18304 0.19591 0.19891 0.20291 0.21339 0.21699 0.24065 0.24711 0.26284 0.26927 0.27842 0.28475 0.28700 0.29770 0.30125 0.31116 0.32469 0.35675 0.36116 0.37288 0.37932 0.38228 0.41394 0.41568 0.42608 0.44707 0.46555 0.51120 0.52278 0.52483 0.55915 0.57345 0.58457 0.59123 0.62565 0.65869 0.66896 0.69500 0.72070 0.73516 0.76634 0.79172 0.82084 0.85345 0.85921 0.88698 0.88836 0.92394 0.94069 0.95422 1.00514 1.06205 1.06881 1.08022 1.09435 1.10977 1.11427 1.15935 1.18088 1.24558 1.28025 1.32169 1.38080 1.41622 1.47397 1.48861 22.41567 22.45853 22.46298 22.53068 22.62163 22.64228 31.45634 31.48845 31.51886 31.55457 31.56218</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">N N N N N C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.334885 -0.102485 -0.125230 -0.108651 -0.587402 -0.303169 0.066365 -0.718163 0.097700 0.022565 -0.745208 0.232753 0.233539 0.323272 0.221509 0.220688 0.229961 0.239269 0.237010 0.238996 0.328706 0.332858</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">N N N N N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.011613 -0.102485 -0.125230 -0.108651 0.074163 0.163123 0.066365 -0.046004 0.097700 0.022565 -0.029933</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">-4.70502112e-01 -6.32172112e-01 3.59308766e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.44308153e+02 -5.07145030e+00 1.11799982e+02 1.05373047e-01 5.13542384e-01 5.73362819e+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">-44.5560 -14.9297 -5.3669 -1.9849 -0.0009 -0.0006 -0.0005 13.6312 93.5615</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="60">-44.3288 -11.7644 93.5450 118.6771 176.8761 183.7047 208.0165 267.9898 281.3655 328.6352 356.9885 476.6209 501.1506 530.2732 549.2838 550.4146 580.1331 611.1833 691.0987 718.5262 792.5271 801.5490 888.9690 897.7729 941.6545 986.9852 1051.4099 1057.9727 1067.4361 1099.0993 1145.0104 1176.6840 1239.2924 1259.3253 1316.2259 1356.9779 1385.0489 1396.2627 1409.2828 1417.1635 1454.7538 1464.4718 1478.2169 1480.8966 1492.0763 1500.6879 1522.3302 1560.3587 1615.9696 2983.3552 2991.6888 2995.7187 3032.4147 3079.2805 3086.1497 3093.3509 3132.1239 3556.2525 3563.9997 3717.4305</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">1.0169 2.1489 2.8264 3.4896 6.3778 4.1904 3.0276 1.3658 2.6469 2.9517 3.5351 1.2069 3.3478 1.1269 1.1935 3.9608 5.6560 3.5501 4.8282 10.9779 1.1845 6.0611 2.3076 10.7157 1.9232 3.3096 1.6414 2.7689 2.2944 2.3790 1.5206 2.8451 6.5046 1.1010 1.8120 1.9358 1.2968 1.2453 2.6986 2.8495 1.1275 1.2062 1.0406 1.0814 2.0656 1.3702 2.8274 3.4401 2.0527 1.0370 1.0590 1.0402 1.1036 1.1013 1.0918 1.0984 1.1019 1.0442 1.0769 1.1058</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0012 0.0002 0.0146 0.0290 0.1176 0.0833 0.0772 0.0578 0.1235 0.1878 0.2654 0.1615 0.4954 0.1867 0.2122 0.7070 1.1215 0.7813 1.3587 3.3393 0.4383 2.2944 1.0744 5.0886 1.0047 1.8996 1.0690 1.8260 1.5403 1.6933 1.1746 2.3210 5.8860 1.0288 1.8496 2.1002 1.4658 1.4304 3.1578 3.3718 1.4059 1.5242 1.3397 1.3973 2.7095 1.8181 3.8606 4.9348 3.1582 5.4379 5.5843 5.5000 5.9792 6.1527 6.1268 6.1926 6.3687 7.7811 8.0591 9.0037</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">0.1402 0.1277 6.5457 1.2975 1.1114 6.6033 2.8895 0.1634 2.1323 5.4380 6.5138 258.3860 5.2301 126.4327 9.3472 6.6622 3.4270 14.3486 2.6205 0.1986 11.1345 18.9368 3.0551 4.1888 1.6601 5.5974 11.5386 5.7127 0.0508 3.2680 1.9054 12.3342 9.2915 0.1037 47.3936 11.8737 1.9785 42.2242 42.0218 117.0383 15.1947 118.9782 12.9544 48.4965 296.7446 66.1059 312.2468 922.8779 226.8590 32.0242 27.3545 8.8365 10.3195 54.1320 16.2344 32.6766 11.2758 99.1850 51.2031 46.6745</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3960">0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 0.01 0.01 0.02 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.20 -0.06 -0.51 -0.58 0.19 0.06 0.28 -0.10 0.48 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.10 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 0.17 0.00 0.00 0.06 0.00 0.00 -0.22 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.06 -0.16 -0.20 0.34 0.16 0.20 0.34 0.00 0.00 0.16 0.15 0.22 -0.39 -0.15 -0.22 -0.40 0.00 0.00 -0.16 -0.02 0.00 -0.03 0.06 0.01 -0.08 -0.03 -0.01 -0.11 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 0.17 0.00 0.00 0.11 0.00 0.00 0.13 0.00 0.00 -0.08 0.00 0.00 -0.15 0.00 0.00 -0.18 0.00 0.00 0.15 0.00 -0.01 -0.09 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.01 -0.05 0.25 -0.36 0.05 -0.24 -0.36 0.00 0.00 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                             dictRef="cc:moi.eigenvectors"
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               <property dictRef="cc:zeropoint">
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               </property>
               <property>
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