<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000092223</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</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="O"
                        id="a1"
                        x3="-3.7192"
                        y3="1.1412"
                        z3="0.2708"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.5017"
                        y3="0.5141"
                        z3="0.6884"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.4347"
                        y3="1.3763"
                        z3="-0.5424"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.6492"
                        y3="-0.6135"
                        z3="0.3937"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.3124"
                        y3="-1.2270"
                        z3="-0.8359"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.7931"
                        y3="-0.9136"
                        z3="-0.6378"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.7974"
                        y3="-0.2452"
                        z3="0.1936"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.7715"
                        y3="0.3828"
                        z3="0.1356"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.8170"
                        y3="-1.1286"
                        z3="0.5336"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.1573"
                        y3="0.9843"
                        z3="-0.3364"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.1436"
                        y3="-0.7615"
                        z3="0.3365"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.3971"
                        y3="0.4908"
                        z3="-0.1997"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.7433"
                        y3="-1.2890"
                        z3="1.2538"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.1178"
                        y3="-2.2998"
                        z3="-0.9306"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.9615"
                        y3="-0.7452"
                        z3="-1.7581"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.2866"
                        y3="-1.6786"
                        z3="-0.0306"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.3145"
                        y3="-0.7941"
                        z3="-1.5904"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.2455"
                        y3="1.2750"
                        z3="1.3102"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.5884"
                        y3="-2.1056"
                        z3="0.9507"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.4181"
                        y3="1.7202"
                        z3="-0.6368"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.9534"
                        y3="-1.4344"
                        z3="0.5939"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.4147"
                        y3="0.8249"
                        z3="-0.3732"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <formula concise="C 9 H 10 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.10909999999996</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/C9H10N2O/c12-9-4-3-8(11-9)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,5,6,12,10,7,4,8,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,9.3,10.2,12.1/rA:22O1NN2CCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s5;s4;s1s2s6;s7;s3s7;s9;s3s11;s4;s5;s5;s6;s6;s2;s9;s10;s11;s12;/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-30184.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=000092223.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000092223</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">16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">8 4 8 18 10 12 5 7 13 6 14 15 8 16 17 9 10 11 19 20 12 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.2213 1.444 1.3911 1.0155 1.352 1.3519 1.5258 1.5061 1.0977 1.5264 1.0944 1.0981 1.5097 1.0943 1.0925 1.3913 1.3864 1.3905 1.0866 1.0855 1.3857 1.0839 1.085</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="40">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">4 4 8 10 2 2 2 5 5 7 4 4 4 6 6 14 5 5 5 8 8 16 4 4 9 1 1 2 7 7 11 3 3 7 9 9 12 3 3 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">8 18 18 12 5 7 13 7 13 13 6 14 15 14 15 15 8 16 17 16 17 17 9 10 10 2 6 6 11 19 19 7 20 20 12 21 21 11 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">112.5872 124.1341 122.9785 116.3632 102.817 113.7792 105.6657 114.1255 110.2882 109.6897 103.5618 112.7421 111.1912 112.6426 109.2023 107.4947 103.233 111.4662 111.8546 108.8144 111.0742 110.1854 121.0757 121.1308 117.7935 127.2792 125.3689 107.318 119.7959 120.6996 119.5044 124.1011 113.8722 122.0227 117.904 121.0127 121.0833 124.0423 115.1772 120.7805</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">8 8 8 18 18 18 4 4 18 18 12 12 10 10 2 2 2 7 7 7 13 13 13 2 2 5 5 13 13 4 4 4 14 14 14 15 15 15 5 5 16 16 17 17 4 4 10 10 4 4 9 9 7 7 19 19 9 9 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">4 4 4 4 4 4 8 8 8 8 10 10 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">5 7 13 5 7 13 1 6 1 6 7 20 11 22 6 14 15 6 14 15 6 14 15 9 10 9 10 9 10 8 16 17 8 16 17 8 16 17 1 2 1 2 1 2 11 19 11 19 3 20 3 20 12 21 12 21 3 22 3 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">21.0644 145.0036 -94.6016 -165.0778 -41.1386 79.2562 176.1322 -1.8275 2.1925 -175.7672 0.005 -179.2734 -0.0039 179.9896 -31.1132 -153.1538 86.0416 -154.8228 83.1366 -37.668 81.18 -40.8607 -161.6652 148.8138 -31.2456 -93.6084 86.3322 30.7097 -149.3497 30.1856 -86.4596 149.6777 152.2926 35.6474 -88.2153 -88.3542 155.0006 31.1379 163.7548 -18.2361 -77.7377 100.2714 43.726 -138.2649 179.9455 0.0681 0.0029 -179.8745 -179.9471 -0.7254 -0.0046 179.2171 -0.002 -179.9701 179.8769 -0.0912 0.0026 -179.9906 179.9707 -0.0225</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">132</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= 4278 NPrTT= 22018 LenC2= 4047 LenP2D= 14442.</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= 140 RedAO= T EigKep= 1.41D-03 NBF= 140</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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 7 out of a maximum of 132</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">0.00163 0.00595 0.00987 0.01191 0.01592 0.02030 0.02186 0.02223 0.02246 0.02256 0.02294 0.02308 0.02340 0.03464 0.04219 0.04972 0.05135 0.05388 0.05899 0.06665 0.07069 0.07860 0.08503 0.10709 0.13188 0.15775 0.15818 0.16001 0.16014 0.16069 0.20283 0.22024 0.22688 0.23351 0.23710 0.24659 0.26165 0.27392 0.29059 0.31211 0.32201 0.33931 0.34049 0.34272 0.34385 0.34689 0.35253 0.35356 0.35444 0.35637 0.37977 0.43692 0.44835 0.45261 0.46036 0.46875 0.49106 0.53524 0.54309 0.90925</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.66022492D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00157286 0.00000147 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000295 0.00000275 0.00000275</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="123">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="123">2.37885 2.78952 2.63226 1.92990 2.57921 2.58393 2.97074 2.87563 2.10118 2.92501 2.08263 2.08616 2.91152 2.09058 2.08148 2.67475 2.68432 2.66931 2.07312 2.07257 2.67085 2.06812 2.07084 2.01023 2.14349 2.11717 2.04851 1.77312 1.98335 1.92177 1.98674 1.90617 1.88991 1.82633 1.93987 1.90056 1.98507 1.92651 1.88426 1.82617 1.96176 1.98916 1.88703 1.92157 1.87590 2.11221 2.11995 2.05071 2.19411 2.22652 1.86235 2.08559 2.09530 2.10230 2.16271 2.02110 2.09932 2.07019 2.11501 2.09797 2.14857 2.02177 2.11283 0.33032 2.47158 -1.68817 -2.97731 -0.83605 1.28738 3.05918 -0.06155 0.08089 -3.03984 -0.00001 3.12989 -0.00845 3.13710 -0.45359 -2.60330 1.60634 -2.59251 1.54096 -0.53258 1.57634 -0.57337 -2.64691 2.42829 -0.74085 -1.83615 1.27789 0.28722 -2.88192 0.43299 -1.61046 2.53286 2.55319 0.50974 -1.63011 -1.60917 2.63057 0.49071 2.91976 -0.24321 -1.26923 1.85099 0.77539 -2.38758 3.10261 -0.04035 -0.01249 3.12774 -3.10457 0.04921 0.01040 -3.11900 0.00491 3.14125 -3.13531 0.00103 0.00604 -3.13972 -3.13035 0.00708</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="123">0.00021 0.00009 -0.00009 0.00002 -0.00001 0.00004 -0.00008 -0.00001 0.00003 -0.00005 0.00002 0.00003 0.00015 0.00000 0.00004 0.00003 0.00006 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00004 0.00000 0.00004 -0.00003 0.00003 -0.00006 -0.00001 0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00003 -0.00004 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00004 -0.00001 -0.00004 0.00004 0.00000 -0.00007 0.00006 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00005 0.00000 0.00004 0.00007 0.00002 0.00006 -0.00004 0.00004 -0.00005 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00003 0.00003 -0.00002 0.00000 0.00001 -0.00005 0.00005 -0.00006 0.00003 -0.00006 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="123">-0.00025 0.00004 0.00024 -0.00002 0.00007 -0.00003 -0.00035 0.00005 0.00001 0.00020 0.00002 -0.00001 0.00000 -0.00007 -0.00002 -0.00005 -0.00003 0.00005 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00022 0.00015 0.00011 -0.00001 0.00007 0.00012 -0.00020 0.00005 0.00003 -0.00007 -0.00002 0.00024 0.00011 0.00010 -0.00021 -0.00021 -0.00003 -0.00014 -0.00019 -0.00009 0.00020 0.00025 0.00001 -0.00003 0.00002 0.00014 -0.00012 0.00002 -0.00001 0.00007 -0.00007 -0.00001 -0.00023 0.00023 0.00000 -0.00009 0.00009 0.00000 -0.00004 0.00004 0.00087 0.00104 0.00088 0.00121 0.00138 0.00121 0.00147 -0.00094 0.00113 -0.00127 0.00011 0.00004 0.00006 -0.00001 -0.00041 -0.00065 -0.00061 -0.00062 -0.00086 -0.00083 -0.00059 -0.00083 -0.00079 0.00166 0.00192 0.00187 0.00213 0.00190 0.00216 -0.00013 0.00006 -0.00002 0.00021 0.00040 0.00032 -0.00015 0.00004 -0.00003 -0.00181 0.00066 -0.00203 0.00044 -0.00167 0.00080 0.00036 0.00052 0.00011 0.00027 -0.00045 -0.00038 -0.00019 -0.00012 0.00004 -0.00004 -0.00012 -0.00020 -0.00013 -0.00006 -0.00005 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="123">0.00026 0.00025 -0.00027 0.00002 -0.00002 0.00015 -0.00032 0.00003 0.00007 -0.00015 0.00004 0.00007 0.00042 0.00002 0.00008 0.00004 0.00014 0.00003 0.00002 0.00000 -0.00003 0.00004 0.00001 -0.00010 -0.00001 0.00035 -0.00005 -0.00002 -0.00048 -0.00018 0.00061 0.00019 -0.00011 -0.00004 0.00026 0.00021 -0.00030 -0.00029 0.00017 -0.00011 0.00005 0.00011 0.00027 -0.00012 -0.00019 -0.00001 0.00006 -0.00005 -0.00021 0.00029 -0.00006 0.00001 0.00001 -0.00002 0.00005 0.00024 -0.00029 0.00003 -0.00004 0.00001 0.00001 -0.00003 0.00003 0.00056 0.00104 0.00042 0.00214 0.00261 0.00200 0.00029 -0.00025 -0.00123 -0.00176 -0.00038 0.00063 0.00040 0.00053 -0.00063 -0.00039 -0.00089 -0.00036 -0.00012 -0.00062 -0.00077 -0.00053 -0.00102 -0.00387 -0.00399 -0.00380 -0.00392 -0.00323 -0.00336 0.00049 0.00021 0.00033 0.00061 0.00033 0.00045 0.00040 0.00012 0.00024 -0.00069 -0.00015 -0.00055 -0.00001 -0.00069 -0.00015 -0.00015 -0.00027 -0.00003 -0.00015 0.00033 -0.00073 0.00021 -0.00085 0.00005 0.00010 0.00017 0.00021 -0.00024 -0.00039 -0.00029 -0.00043</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="123">0.00000 0.00029 -0.00003 0.00001 0.00005 0.00012 -0.00067 0.00008 0.00009 0.00006 0.00006 0.00006 0.00042 -0.00004 0.00005 -0.00001 0.00010 0.00008 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00032 0.00013 0.00046 -0.00005 0.00006 -0.00036 -0.00039 0.00066 0.00023 -0.00018 -0.00005 0.00050 0.00032 -0.00021 -0.00050 -0.00004 -0.00012 -0.00009 -0.00009 0.00018 0.00007 0.00007 0.00000 0.00003 -0.00003 -0.00007 0.00017 -0.00004 0.00000 0.00009 -0.00009 0.00005 0.00002 -0.00005 0.00003 -0.00013 0.00010 0.00001 -0.00007 0.00007 0.00143 0.00208 0.00130 0.00334 0.00399 0.00321 0.00175 -0.00119 -0.00010 -0.00304 -0.00027 0.00068 0.00046 0.00052 -0.00104 -0.00104 -0.00150 -0.00099 -0.00098 -0.00144 -0.00136 -0.00136 -0.00181 -0.00221 -0.00207 -0.00193 -0.00179 -0.00134 -0.00120 0.00036 0.00027 0.00031 0.00082 0.00073 0.00077 0.00026 0.00016 0.00021 -0.00251 0.00050 -0.00259 0.00042 -0.00237 0.00064 0.00021 0.00025 0.00008 0.00012 -0.00012 -0.00111 0.00001 -0.00098 0.00010 0.00006 0.00005 0.00002 -0.00038 -0.00044 -0.00034 -0.00041</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="123">2.37885 2.78981 2.63223 1.92991 2.57927 2.58405 2.97007 2.87571 2.10127 2.92507 2.08269 2.08621 2.91194 2.09054 2.08153 2.67474 2.68442 2.66939 2.07314 2.07257 2.67084 2.06814 2.07086 2.00992 2.14363 2.11763 2.04846 1.77318 1.98298 1.92138 1.98740 1.90639 1.88973 1.82628 1.94036 1.90088 1.98486 1.92601 1.88422 1.82604 1.96168 1.98907 1.88720 1.92164 1.87597 2.11221 2.11998 2.05068 2.19403 2.22669 1.86231 2.08559 2.09538 2.10221 2.16275 2.02112 2.09926 2.07022 2.11488 2.09808 2.14858 2.02170 2.11290 0.33175 2.47366 -1.68687 -2.97397 -0.83207 1.29059 3.06093 -0.06275 0.08079 -3.04288 -0.00028 3.13057 -0.00800 3.13762 -0.45463 -2.60434 1.60485 -2.59350 1.53998 -0.53402 1.57498 -0.57473 -2.64872 2.42608 -0.74293 -1.83807 1.27610 0.28589 -2.88312 0.43335 -1.61020 2.53318 2.55402 0.51047 -1.62934 -1.60891 2.63073 0.49092 2.91725 -0.24270 -1.27182 1.85142 0.77302 -2.38693 3.10282 -0.04010 -0.01241 3.12786 -3.10469 0.04810 0.01041 -3.11998 0.00500 3.14131 -3.13526 0.00104 0.00566 -3.14016 -3.13070 0.00667</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">0.000207 0.000038 0.006195 0.001573</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">-1.089499e-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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">8 4 8 18 10 12 5 7 13 6 14 15 8 16 17 9 10 11 19 20 12 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.2588 1.4761 1.3929 1.0213 1.3649 1.3674 1.572 1.5217 1.1119 1.5478 1.1021 1.1039 1.5407 1.1063 1.1015 1.4154 1.4205 1.4125 1.097 1.0968 1.4134 1.0944 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">4 4 8 10 2 2 2 5 5 7 4 4 4 6 6 14 5 5 5 8 8 16 4 4 9 1 1 2 7 7 11 3 3 7 9 9 12 3 3 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">8 18 18 12 5 7 13 7 13 13 6 14 15 14 15 15 8 16 17 16 17 17 9 10 10 2 6 6 11 19 19 7 20 20 12 21 21 11 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">115.1779 122.813 121.305 117.3712 101.5921 113.6373 110.1094 113.8321 109.2154 108.284 104.641 111.1462 108.8941 113.7361 110.381 107.9602 104.6317 112.4008 113.9704 108.1187 110.098 107.4813 121.0208 121.4642 117.4971 125.713 127.5702 106.7045 119.4956 120.0516 120.4528 123.9141 115.8006 120.282 118.613 121.1813 120.205 123.1041 115.839 121.0565</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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">8 8 8 18 18 18 4 4 18 18 12 12 10 10 2 2 2 7 7 7 13 13 13 2 2 5 5 13 13 4 4 4 14 14 14 15 15 15 5 5 16 16 17 17 4 4 10 10 4 4 9 9 7 7 19 19 9 9 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">4 4 4 4 4 4 8 8 8 8 10 10 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">5 7 13 5 7 13 1 6 1 6 7 20 11 22 6 14 15 6 14 15 6 14 15 9 10 9 10 9 10 8 16 17 8 16 17 8 16 17 1 2 1 2 1 2 11 19 11 19 3 20 3 20 12 21 12 21 3 22 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">18.926 141.6111 -96.725 -170.5876 -47.9024 73.7615 175.2781 -3.5266 4.6346 -174.1701 -0.0005 179.3296 -0.4844 179.7426 -25.9887 -149.1582 92.0367 -148.54 88.2904 -30.5147 90.3178 -32.8517 -151.6568 139.1311 -42.4477 -105.2034 73.2178 16.4567 -165.1221 24.8084 -92.2728 145.1224 146.2873 29.2061 -93.3987 -92.1984 150.7203 28.1156 167.2897 -13.9348 -72.7215 106.054 44.4264 -136.798 177.7665 -2.3117 -0.7154 179.2064 -177.8788 2.8197 0.5959 -178.7056 0.2812 179.9802 -179.6402 0.0587 0.3459 -179.8926 -179.3561</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-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 =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.7192"
                                 y3="1.1412"
                                 z3="0.2708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.5017"
                                 y3="0.5141"
                                 z3="0.6884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.4347"
                                 y3="1.3763"
                                 z3="-0.5424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.6492"
                                 y3="-0.6135"
                                 z3="0.3937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.3124"
                                 y3="-1.2270"
                                 z3="-0.8359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.7931"
                                 y3="-0.9136"
                                 z3="-0.6378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.7974"
                                 y3="-0.2452"
                                 z3="0.1936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.7715"
                                 y3="0.3828"
                                 z3="0.1356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.8170"
                                 y3="-1.1286"
                                 z3="0.5336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.1573"
                                 y3="0.9843"
                                 z3="-0.3364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.1436"
                                 y3="-0.7615"
                                 z3="0.3365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.3971"
                                 y3="0.4908"
                                 z3="-0.1997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.7433"
                                 y3="-1.2890"
                                 z3="1.2538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.1178"
                                 y3="-2.2998"
                                 z3="-0.9306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.9615"
                                 y3="-0.7452"
                                 z3="-1.7581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.2866"
                                 y3="-1.6786"
                                 z3="-0.0306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.3145"
                                 y3="-0.7941"
                                 z3="-1.5904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.2455"
                                 y3="1.2750"
                                 z3="1.3102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.5884"
                                 y3="-2.1056"
                                 z3="0.9507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.4181"
                                 y3="1.7202"
                                 z3="-0.6368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.9534"
                                 y3="-1.4344"
                                 z3="0.5939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.4147"
                                 y3="0.8249"
                                 z3="-0.3732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 10 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.10909999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10N2O/c12-9-4-3-8(11-9)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,5,6,12,10,7,4,8,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,9.3,10.2,12.1/rA:22O1NN2CCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s5;s4;s1s2s6;s7;s3s7;s9;s3s11;s4;s5;s5;s6;s6;s2;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.341997 0.000000 6.211848 4.213491 0.000000 3.538217 1.443983 3.787615 0.000000 3.553286 2.321800 4.572097 1.525822 0.000000 2.430107 2.337701 5.708120 2.397991 1.526413 0.000000 4.725224 2.471280 2.419031 1.506100 2.544613 3.745621 0.000000 1.221305 1.391122 5.343336 2.358683 2.379967 1.509724 3.624196 0.000000 5.989204 3.706237 2.795327 2.523300 3.417361 4.761452 1.391251 4.847377 0.000000 4.916662 2.888180 1.351980 2.519812 3.352427 4.393009 1.386398 4.002506 2.378329 0.000000 7.121981 4.830093 2.417683 3.796117 4.631107 6.018040 2.406583 6.028117 1.390496 2.728736 0.000000 7.161433 4.978705 1.351949 4.236053 5.053215 6.362613 2.730352 6.178650 2.378424 2.297593 1.385651 0.000000 3.965872 2.036177 4.519938 1.097692 2.166694 2.814384 2.141798 2.856376 2.664499 3.362872 4.028360 4.735321 0.000000 4.477848 3.269032 5.126857 2.194758 1.094412 2.194063 3.025425 3.326838 3.482620 4.039117 4.704406 5.357797 2.435892 0.000000 3.908945 2.804107 4.184837 2.178330 1.098050 2.153646 2.674484 2.852119 3.622009 3.082485 4.608629 4.791002 3.068366 1.768040 0.000000 2.868668 2.917321 6.505969 2.875821 2.179430 1.094285 4.334046 2.131272 5.164064 5.189682 6.505637 7.028993 2.875734 2.428906 3.043285 0.000000 2.715370 3.192266 6.233959 3.327626 2.182906 1.092513 4.515714 2.158476 5.563772 4.973150 6.739515 6.973564 3.865937 2.743713 2.359475 1.793347 0.000000 2.686531 1.015501 4.121439 2.182196 3.297002 3.313569 2.780511 2.122353 3.969799 2.927327 4.935547 4.944543 2.613328 4.220982 3.684607 3.832439 4.120123 0.000000 6.258961 4.059599 3.881907 2.746537 3.518312 4.810586 2.158696 5.085789 1.086628 3.374901 2.145342 3.366914 2.489082 3.301594 3.961095 4.991082 5.675883 4.425911 0.000000 4.275071 2.626112 2.047890 2.765360 3.423486 4.153156 2.167079 3.543838 3.382664 1.085452 3.812414 3.252218 3.738784 4.313433 3.039541 5.064003 4.600365 2.599342 4.304243 0.000000 8.099809 5.793419 3.390820 4.679517 5.460402 6.877760 3.396288 6.981156 2.159017 3.812315 1.083894 2.155381 4.745061 5.365639 5.492098 7.270986 7.616004 5.906140 2.484158 4.895352 0.000000 8.165483 6.018919 2.062297 5.319794 6.101152 7.419217 3.814608 7.217742 3.374388 3.261505 2.153145 1.085005 5.806950 6.378323 5.769462 8.105240 7.990198 5.922355 4.281181 4.104127 2.500503 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6358897 0.5172406 0.4693293</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="38">-9.94051 -9.94019 -9.93378 -9.93173 -9.92488 -9.91551 -9.90736 -0.96690 -0.88883 -0.87787 -0.76187 -0.73072 -0.72172 -0.65851 -0.59068 -0.58307 -0.55991 -0.54688 -0.49153 -0.48075 -0.44843 -0.43919 -0.41274 -0.40021 -0.39752 -0.38088 -0.37425 -0.36935 -0.35797 -0.35051 -0.34073 -0.32632 -0.30522 -0.27259 -0.25395 -0.22344 -0.20794 -0.20187</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.07161 -0.05704 -0.01470 0.06377 0.07132 0.07673 0.08899 0.09582 0.10336 0.12603 0.12802 0.13414 0.13949 0.15298 0.17415 0.17446 0.18044 0.18907 0.19862 0.21257 0.22162 0.23616 0.24451 0.25840 0.26239 0.27467 0.29214 0.30065 0.30945 0.31339 0.33030 0.34000 0.34748 0.35134 0.35581 0.35995 0.37975 0.38763 0.40092 0.40591 0.41630 0.43325 0.44215 0.45317 0.45962 0.48350 0.49860 0.51885 0.54565 0.55931 0.56468 0.61063 0.61850 0.63033 0.64693 0.65924 0.68566 0.70634 0.71396 0.78693 0.81693 0.83385 0.84912 0.86844 0.89441 0.90452 0.91524 0.91753 0.93478 0.97440 1.01548 1.04680 1.07605 1.11151 1.13714 1.14434 1.17777 1.20168 1.24237 1.27209 1.35585 1.38347 1.48713 1.53450 1.67430 22.31734 22.43542 22.48235 22.56110 22.58985 22.62891 22.65918 22.65984 22.74089 31.49899 31.51720 41.55969</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="140">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="140">-18.73266 -14.02493 -14.00651 -9.99754 -9.96146 -9.94051 -9.94019 -9.93378 -9.93173 -9.92488 -9.91551 -9.90736 -0.96690 -0.88883 -0.87787 -0.76187 -0.73072 -0.72172 -0.65851 -0.59068 -0.58307 -0.55991 -0.54688 -0.49153 -0.48075 -0.44843 -0.43919 -0.41274 -0.40021 -0.39752 -0.38088 -0.37425 -0.36935 -0.35797 -0.35051 -0.34073 -0.32632 -0.30522 -0.27259 -0.25395 -0.22344 -0.20794 -0.20187 -0.07161 -0.05704 -0.01470 0.06377 0.07132 0.07673 0.08899 0.09582 0.10336 0.12603 0.12802 0.13414 0.13949 0.15298 0.17415 0.17446 0.18044 0.18907 0.19862 0.21257 0.22162 0.23616 0.24451 0.25840 0.26239 0.27467 0.29214 0.30065 0.30945 0.31339 0.33030 0.34000 0.34748 0.35134 0.35581 0.35995 0.37975 0.38763 0.40092 0.40591 0.41630 0.43325 0.44215 0.45317 0.45962 0.48350 0.49860 0.51885 0.54565 0.55931 0.56468 0.61063 0.61850 0.63033 0.64693 0.65924 0.68566 0.70634 0.71396 0.78693 0.81693 0.83385 0.84912 0.86844 0.89441 0.90452 0.91524 0.91753 0.93478 0.97440 1.01548 1.04680 1.07605 1.11151 1.13714 1.14434 1.17777 1.20168 1.24237 1.27209 1.35585 1.38347 1.48713 1.53450 1.67430 22.31734 22.43542 22.48235 22.56110 22.58985 22.62891 22.65918 22.65984 22.74089 31.49899 31.51720 41.55969</array>
                     <matrix cols="140"
                             dataType="xsd:double"
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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">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  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">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="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="140">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  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="140">1.13244 0.85925 0.97211 0.82762 1.12988 1.15100 1.12924 0.29192 0.32751 0.38767 1.15913 0.83112 0.82340 0.71379 0.99082 1.02383 1.11401 0.15103 0.22096 0.37949 1.15979 0.83029 0.89509 0.73441 0.94677 1.11056 0.86481 -0.11359 0.26988 0.27973 1.17427 0.81403 0.73199 0.61846 0.87187 0.83789 0.92747 0.01973 0.04969 0.14831 1.17424 0.81420 0.72737 0.61319 0.86437 0.93620 0.88869 0.06744 0.26748 0.12458 1.17418 0.81420 0.72886 0.61546 0.89005 0.89602 0.93001 0.09613 0.13476 0.24730 1.17432 0.81390 0.75900 0.35533 0.91762 0.91033 0.79757 -0.20340 -0.16600 0.14598 1.17452 0.81411 0.79237 0.21029 0.84212 0.87118 0.79164 0.08275 0.13487 0.15174 1.17435 0.81402 0.75657 0.52456 0.93639 0.91986 0.77952 0.01678 0.21756 0.22670 1.17434 0.81399 0.75917 0.54787 0.90418 0.92802 0.78633 0.19644 0.20419 0.21310 1.17435 0.81411 0.75770 0.48478 0.94167 0.91347 0.78641 0.06652 0.04464 0.20276 1.17439 0.81416 0.76959 0.48607 0.94133 0.88653 0.77840 0.13696 0.16150 0.20856 0.52229 0.22434 0.51731 0.24593 0.51538 0.23482 0.51320 0.23579 0.51347 0.22663 0.49118 0.18476 0.51980 0.22863 0.51995 0.19732 0.51788 0.24152 0.52152 0.22776</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.7833 -4.6672 0.8782</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.5046</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.7974 -71.3361 -68.8919</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.0842 4.9937 0.7427</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.1223 3.3391 5.7832 3.0842 4.9937 0.7427</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">114.5898 -8.8564 2.3354 -0.8264 -53.5424 -3.2858 -9.9548 2.4826 9.2480 1.4568</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2598.5690 -467.1678 -199.0920 99.1820 41.3995 -32.4021 1.3384 -5.8373 6.0303 -533.9629 -447.6695 -108.8856 -10.1744 12.4334 -9.6734</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.738766"
                                 y3="1.197059"
                                 z3="0.464167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.530444"
                                 y3="0.429206"
                                 z3="0.789324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.428494"
                                 y3="1.30785"
                                 z3="-0.737631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.643639"
                                 y3="-0.690536"
                                 z3="0.41681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.342687"
                                 y3="-1.227574"
                                 z3="-0.884824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.827991"
                                 y3="-0.821556"
                                 z3="-0.727168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.806408"
                                 y3="-0.277781"
                                 z3="0.210356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.800849"
                                 y3="0.393976"
                                 z3="0.219157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.868923"
                                 y3="-1.086065"
                                 z3="0.680605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.146533"
                                 y3="0.911659"
                                 z3="-0.487722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.203158"
                                 y3="-0.695886"
                                 z3="0.429914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.435411"
                                 y3="0.502106"
                                 z3="-0.283138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.67374"
                                 y3="-1.478974"
                                 z3="1.20025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.189249"
                                 y3="-2.312865"
                                 z3="-0.999619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.89812"
                                 y3="-0.726248"
                                 z3="-1.762168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.433682"
                                 y3="-1.615179"
                                 z3="-0.250538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.321396"
                                 y3="-0.55273"
                                 z3="-1.674543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.296553"
                                 y3="1.099896"
                                 z3="1.523111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.654072"
                                 y3="-2.007224"
                                 z3="1.23632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.359694"
                                 y3="1.582463"
                                 z3="-0.853492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.045613"
                                 y3="-1.2998"
                                 z3="0.781018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.454211"
                                 y3="0.841703"
                                 z3="-0.501287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 10 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.10909999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10N2O/c12-9-4-3-8(11-9)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,5,6,12,10,7,4,8,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,9.3,10.2,12.1/rA:22O1NN2CCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s5;s4;s1s2s6;s7;s3s7;s9;s3s11;s4;s5;s5;s6;s6;s2;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.360510 0.000000 6.284241 4.333220 0.000000 3.625613 1.476148 3.842431 0.000000 3.666035 2.362826 4.546630 1.572046 0.000000 2.514676 2.355373 5.671430 2.469261 1.547848 0.000000 4.785203 2.509165 2.458469 1.521717 2.592322 3.792558 0.000000 1.258833 1.392932 5.394129 2.422558 2.444266 1.540710 3.669282 0.000000 6.058521 3.723381 2.838193 2.557147 3.575617 4.910478 1.415414 4.920389 0.000000 4.985347 3.004965 1.364861 2.567084 3.306089 4.342604 1.420481 4.043451 2.424405 0.000000 7.195465 4.878729 2.445040 3.846822 4.761925 6.142425 2.442832 6.105760 1.412539 2.766941 0.000000 7.246394 5.080867 1.367358 4.307083 5.117034 6.417121 2.786291 6.257389 2.430014 2.334213 1.413354 0.000000 4.134894 2.131655 4.598437 1.111899 2.204139 2.964445 2.147927 2.999180 2.624795 3.446414 4.029514 4.796899 0.000000 4.578457 3.291760 5.125064 2.221692 1.102079 2.232422 3.096491 3.377818 3.698732 4.014408 4.894020 5.461217 2.408433 0.000000 4.089614 2.871414 4.031574 2.194078 1.103947 2.191965 2.645258 2.966636 3.708522 2.913341 4.650443 4.740872 3.064778 1.784262 0.000000 2.917629 2.980459 6.568597 3.014077 2.219193 1.106288 4.469834 2.158193 5.409678 5.236366 6.734668 7.188073 3.120996 2.466854 3.082904 0.000000 2.794644 3.200367 6.115619 3.400461 2.234807 1.101470 4.546120 2.180211 5.724560 4.849265 6.857043 6.978762 4.016522 2.845988 2.431060 1.780223 0.000000 2.663682 1.021261 4.362359 2.203598 3.349238 3.331822 2.836153 2.112232 3.938081 3.169787 4.966620 5.100134 2.672584 4.245306 3.779763 3.883913 4.129909 0.000000 6.320312 4.034494 3.935216 2.772136 3.753355 5.034877 2.182226 5.162045 1.097048 3.427798 2.183933 3.432005 2.387270 3.630058 4.140714 5.315044 5.945079 4.294489 0.000000 4.322284 2.757076 2.090160 2.790496 3.285634 3.994572 2.189025 3.542895 3.428158 1.096759 3.863067 3.309457 3.828608 4.194540 2.781714 4.997817 4.334005 2.936710 4.350699 0.000000 8.181152 5.837974 3.423625 4.742671 5.640392 7.053352 3.444217 7.075210 2.189462 3.860689 1.094403 2.179826 4.741324 5.621455 5.589029 7.556681 7.801328 5.903218 2.535195 4.956315 0.000000 8.257315 6.136117 2.092052 5.401734 6.167092 7.473146 3.881514 7.304477 3.434657 3.308446 2.190080 1.095842 5.880192 6.484464 5.718018 8.265470 7.986303 6.102142 4.356196 4.175864 2.529287 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4995950 0.4974876 0.4634807</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= 138 139 139 139 139 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="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= 4278 NPrTT= 22018 LenC2= 4039 LenP2D= 14350.</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= 140 RedAO= T EigKep= 1.43D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 138 138 138 138 138 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">-532.782394721878</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.750825703897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.031569017981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.913183141130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162357437233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.921011645464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007828504334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.985216037956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064204392492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.987895400129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002679362173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.988182304923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000286904794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.988249457409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067152486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.988253211204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003753795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.988384228053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000131016848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.988384106699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000121353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.988384450435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000343735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.988384500494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.988384516246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.988384517007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.988384517031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.988384517045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-532.988384517</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.312605084605e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.565682392238e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.394778590056e+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=50193999.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79074 IEndB=       79074 NGot=   939524096 MDV=   890731638</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731638 LenY=   890711597</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=   9870 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.09501518e+00 -1.83622891e+00 3.45520058e-01</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">8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040478559 0.038955961 0.009223223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011944965 0.014315178 -0.005999613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004111001 0.007752512 -0.003965063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014885659 -0.002077158 0.011642272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002924443 -0.012817802 -0.011832925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005001575 -0.006388669 -0.009359542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016099944 -0.008278349 0.006599989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023366580 -0.016931946 0.000440145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000062846 -0.016334160 0.006854942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000722539 0.021039571 -0.010553159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005313450 -0.012034527 0.003886918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016925393 0.014425683 -0.006386555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005952740 -0.013194225 0.003481426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003467701 -0.005042057 0.000410557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004526866 0.003161104 -0.001652646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006171788 -0.004650482 0.002307206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007196967 -0.000092813 -0.001588771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000152447 0.002373757 0.002932505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003172995 -0.005747486 0.003296047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008298082 0.002963427 -0.000167979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005828762 -0.003429573 0.001323886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007845848 0.002032056 -0.000892864</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040478559</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011018569</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-532.999442241484</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.999531811166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089569682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.999529915143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001896023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.999532629878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002714736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.999670140897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137511018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.999670223987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.999670305765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.999670359558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.999670383976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.999670384690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.999670384760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.999670384765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-532.999670385</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.304259791553e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.543738307794e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.290503527290e+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=50193999.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79074 IEndB=       79074 NGot=   939524096 MDV=   890731638</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731638 LenY=   890711597</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=   9870 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                     <array dataType="xsd:string" dictRef="x:label" size="140">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="140">-18.735056 -14.031064 -14.010717 -10.002901 -9.970119 -9.947553 -9.947132 -9.940259 -9.938285 -9.931300 -9.922300 -9.915331 -0.948256 -0.877476 -0.865700 -0.755298 -0.723337 -0.713535 -0.655828 -0.587460 -0.579837 -0.554416 -0.543431 -0.486177 -0.475478 -0.446164 -0.435325 -0.410561 -0.394595 -0.388753 -0.376479 -0.369471 -0.368389 -0.356530 -0.349747 -0.340455 -0.327149 -0.301606 -0.270985 -0.251133 -0.224673 -0.209036 -0.202248 -0.074652 -0.065986 -0.022630 0.055541 0.064986 0.076820 0.082814 0.093964 0.095995 0.116626 0.119680 0.130283 0.134342 0.145554 0.156573 0.164617 0.176487 0.187803 0.193812 0.203534 0.219350 0.230019 0.235195 0.255478 0.260886 0.271149 0.287334 0.298006 0.302225 0.312833 0.323191 0.336174 0.341129 0.343193 0.346099 0.354025 0.373746 0.377374 0.386832 0.390097 0.400837 0.419441 0.423880 0.436608 0.453154 0.472189 0.489680 0.516463 0.521505 0.537958 0.551027 0.588696 0.602862 0.619048 0.637532 0.647326 0.681162 0.698667 0.705377 0.778749 0.805457 0.823614 0.840758 0.862440 0.887578 0.894734 0.907999 0.918426 0.922855 0.977373 1.008557 1.035279 1.066438 1.103905 1.104558 1.139121 1.164907 1.190254 1.231176 1.262177 1.345386 1.377475 1.479451 1.502037 1.673535 22.309377 22.419334 22.475175 22.552632 22.577247 22.618121 22.640130 22.643509 22.712898 31.480504 31.511031 41.554488</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="140">29.117617 22.045159 22.046577 15.958208 15.958920 15.955850 15.954349 15.954388 15.954835 15.955194 15.957371 15.956140 2.452826 1.830974 1.991788 1.723515 1.576561 1.590752 1.696595 1.525057 1.563037 1.481046 1.478025 1.153323 1.233646 1.385561 1.389845 1.365109 1.525823 1.184693 1.290088 1.342594 1.269459 1.397780 1.312826 1.984506 1.512170 1.386586 1.311430 1.281037 1.941146 1.899694 2.320894 1.617451 1.476556 2.114869 1.702450 1.432071 1.128581 1.223862 1.105314 1.206842 1.310462 1.350090 1.226607 1.396574 1.451114 1.562888 1.697848 1.184240 1.202646 1.483457 1.459419 1.264485 1.206075 1.342613 1.152224 1.591019 1.468810 1.503345 1.736280 1.358440 1.815764 1.827663 1.798719 1.476581 1.853940 1.890565 1.707940 1.607795 1.890792 2.468098 2.470668 2.265788 1.987998 2.037090 1.853579 2.085919 2.084634 2.007065 2.088000 2.936290 2.384731 2.388671 3.236459 2.115902 2.147456 2.476855 2.132117 2.183106 2.266290 2.085590 2.565222 2.728931 2.803130 2.699510 2.693163 2.941512 2.860742 2.745725 2.874629 2.669663 2.920998 2.983707 2.974782 2.666871 2.613706 2.795226 2.617733 2.746815 2.837667 2.926741 2.718722 3.171858 2.818630 3.734968 3.427464 5.114784 57.409517 57.406810 57.410726 57.405842 57.402056 57.400834 57.388734 57.379247 57.386618 80.075121 80.069524 105.845043</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.304259791553D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT742.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-20T04:29:02.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">O N N C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.208648 -0.407576 0.022275 -0.193695 -0.477762 -0.526980 0.495321 0.134399 -0.366316 -0.527626 -0.186418 -0.357492 0.253367 0.236764 0.249795 0.251019 0.259900 0.324053 0.251563 0.282736 0.240603 0.250717</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="38">-9.94755 -9.94713 -9.94026 -9.93829 -9.93130 -9.92230 -9.91533 -0.94826 -0.87748 -0.86570 -0.75530 -0.72334 -0.71354 -0.65583 -0.58746 -0.57984 -0.55442 -0.54343 -0.48618 -0.47548 -0.44616 -0.43533 -0.41056 -0.39460 -0.38875 -0.37648 -0.36947 -0.36839 -0.35653 -0.34975 -0.34045 -0.32715 -0.30161 -0.27098 -0.25113 -0.22467 -0.20904 -0.20225</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.07465 -0.06599 -0.02263 0.05554 0.06499 0.07682 0.08281 0.09396 0.09599 0.11663 0.11968 0.13028 0.13434 0.14555 0.15657 0.16462 0.17649 0.18780 0.19381 0.20353 0.21935 0.23002 0.23520 0.25548 0.26089 0.27115 0.28733 0.29801 0.30223 0.31283 0.32319 0.33617 0.34113 0.34319 0.34610 0.35403 0.37375 0.37737 0.38683 0.39010 0.40084 0.41944 0.42388 0.43661 0.45315 0.47219 0.48968 0.51646 0.52150 0.53796 0.55103 0.58870 0.60286 0.61905 0.63753 0.64733 0.68116 0.69867 0.70538 0.77875 0.80546 0.82361 0.84076 0.86244 0.88758 0.89473 0.90800 0.91843 0.92286 0.97737 1.00856 1.03528 1.06644 1.10391 1.10456 1.13912 1.16491 1.19025 1.23118 1.26218 1.34539 1.37748 1.47945 1.50204 1.67353 22.30938 22.41933 22.47517 22.55263 22.57725 22.61812 22.64013 22.64351 22.71290 31.48050 31.51103 41.55449</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="140">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="140">-18.73506 -14.03106 -14.01072 -10.00290 -9.97012 -9.94755 -9.94713 -9.94026 -9.93829 -9.93130 -9.92230 -9.91533 -0.94826 -0.87748 -0.86570 -0.75530 -0.72334 -0.71354 -0.65583 -0.58746 -0.57984 -0.55442 -0.54343 -0.48618 -0.47548 -0.44616 -0.43533 -0.41056 -0.39460 -0.38875 -0.37648 -0.36947 -0.36839 -0.35653 -0.34975 -0.34045 -0.32715 -0.30161 -0.27098 -0.25113 -0.22467 -0.20904 -0.20225 -0.07465 -0.06599 -0.02263 0.05554 0.06499 0.07682 0.08281 0.09396 0.09599 0.11663 0.11968 0.13028 0.13434 0.14555 0.15657 0.16462 0.17649 0.18780 0.19381 0.20353 0.21935 0.23002 0.23520 0.25548 0.26089 0.27115 0.28733 0.29801 0.30223 0.31283 0.32319 0.33617 0.34113 0.34319 0.34610 0.35403 0.37375 0.37737 0.38683 0.39010 0.40084 0.41944 0.42388 0.43661 0.45315 0.47219 0.48968 0.51646 0.52150 0.53796 0.55103 0.58870 0.60286 0.61905 0.63753 0.64733 0.68116 0.69867 0.70538 0.77875 0.80546 0.82361 0.84076 0.86244 0.88758 0.89473 0.90800 0.91843 0.92286 0.97737 1.00856 1.03528 1.06644 1.10391 1.10456 1.13912 1.16491 1.19025 1.23118 1.26218 1.34539 1.37748 1.47945 1.50204 1.67353 22.30938 22.41933 22.47517 22.55263 22.57725 22.61812 22.64013 22.64351 22.71290 31.48050 31.51103 41.55449</array>
                        <matrix cols="140"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <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  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">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="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="140">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  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="140">1.13252 0.85919 0.97514 0.84732 1.12373 1.10163 1.15302 0.31796 0.32750 0.40192 1.15919 0.83111 0.82599 0.71896 0.98750 1.03277 1.08442 0.15785 0.25837 0.34858 1.15982 0.83028 0.89444 0.74909 0.93504 1.07320 0.89851 -0.10753 0.28139 0.28435 1.17435 0.81406 0.72905 0.64829 0.85555 0.83380 0.90512 0.01954 0.07741 0.14237 1.17430 0.81423 0.72634 0.63511 0.85362 0.93204 0.87287 0.07618 0.25109 0.12898 1.17424 0.81424 0.72677 0.63645 0.88255 0.88796 0.91545 0.10284 0.14662 0.22419 1.17440 0.81397 0.75788 0.38528 0.90525 0.88194 0.80233 -0.19454 -0.12393 0.10863 1.17461 0.81415 0.79346 0.23728 0.82616 0.83960 0.79928 0.07864 0.12947 0.15576 1.17441 0.81406 0.75659 0.54185 0.92409 0.88749 0.79511 0.02504 0.21346 0.22886 1.17440 0.81403 0.75962 0.56406 0.89811 0.89526 0.79271 0.17478 0.19366 0.21145 1.17441 0.81415 0.75767 0.50481 0.93179 0.88117 0.79839 0.07095 0.06569 0.18023 1.17444 0.81420 0.76935 0.50510 0.92929 0.85983 0.78791 0.12574 0.16779 0.20381 0.51667 0.24614 0.51405 0.25128 0.51353 0.23808 0.50812 0.24439 0.50933 0.23567 0.48947 0.19070 0.51467 0.24266 0.51431 0.21664 0.51334 0.25289 0.51571 0.23807</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">O N N C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.239933 -0.404752 0.001413 -0.199539 -0.464762 -0.511309 0.488785 0.151588 -0.360967 -0.478087 -0.179253 -0.337454 0.237187 0.234676 0.248388 0.247493 0.254992 0.319828 0.242668 0.269054 0.233763 0.246220</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.15409251e+00 -1.85876813e+00 3.51933903e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.9334 -4.7245 0.8945</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6326</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.0679 -72.2520 -69.0855</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.1905 7.2775 0.0636</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.2661 2.5498 5.7163 4.1905 7.2775 0.0636</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">118.8250 -7.7551 3.8873 0.7256 -52.3202 -7.8302 -9.5195 1.5149 8.8062 3.0708</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2632.8754 -449.4287 -247.8620 123.0393 86.1155 -14.5683 6.4144 11.1747 12.6758 -544.1154 -471.4705 -113.9131 -17.4782 24.0233 -13.4375</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">-532.9996704</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.893E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.934E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.1456166,1.8956807,4.2499359,3.1155468,5.4106166,0.0472738</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H10N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1540925 -1.8587681 0.3519339</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.73876578"
                        y3="1.19705853"
                        z3="0.46416676">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000078594 0.000244223 -0.000027764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000150631 0.000127654 0.000048260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000024748 0.000030672 -0.000045464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000016925 -0.000138675 -0.000249557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000055024 0.000004867 0.000176780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000099675 -0.000031334 -0.000213667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000069886 0.000041629 0.000073059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000124486 -0.000300450 0.000288733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000017016 -0.000025620 0.000018684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000082557 0.000067536 -0.000012338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000024804 -0.000001322 -0.000004505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000019979 -0.000032560 0.000012127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000025974 -0.000006537 0.000035721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000034661 -0.000017259 -0.000030282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000031639 0.000048105 -0.000018032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000003324 0.000006076 0.000019126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000037824 -0.000032019 -0.000031126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000071099 0.000065894 -0.000048730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001732 -0.000005601 0.000018750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000018239 -0.000031156 -0.000014603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006213 -0.000025658 -0.000001859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001031 0.000011535 0.000006686</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.53044444"
                        y3="0.42920605"
                        z3="0.78932374"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.42849407"
                        y3="1.30784976"
                        z3="-0.73763081"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.64363854"
                        y3="-0.69053573"
                        z3="0.41680976"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.34268683"
                        y3="-1.22757398"
                        z3="-0.88482445"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.82799112"
                        y3="-0.82155637"
                        z3="-0.72716804"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.80640753"
                        y3="-0.27778082"
                        z3="0.2103564"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.80084869"
                        y3="0.39397633"
                        z3="0.21915654"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.86892349"
                        y3="-1.08606501"
                        z3="0.6806054"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.14653279"
                        y3="0.91165912"
                        z3="-0.48772194"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.20315763"
                        y3="-0.69588572"
                        z3="0.42991433"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.43541054"
                        y3="0.50210579"
                        z3="-0.28313831"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.67374029"
                        y3="-1.47897407"
                        z3="1.20025001"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.18924943"
                        y3="-2.31286511"
                        z3="-0.99961938"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.89811968"
                        y3="-0.72624792"
                        z3="-1.76216786"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.43368217"
                        y3="-1.61517859"
                        z3="-0.25053824"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.32139599"
                        y3="-0.55272997"
                        z3="-1.67454323"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.29655327"
                        y3="1.09989631"
                        z3="1.52311057"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.65407217"
                        y3="-2.00722418"
                        z3="1.2363199"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.35969442"
                        y3="1.58246307"
                        z3="-0.85349158"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.0456128"
                        y3="-1.29980026"
                        z3="0.78101775"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.45421079"
                        y3="0.84170277"
                        z3="-0.5012873"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.10909999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H10N2O/c12-9-4-3-8(11-9)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,5,6,12,10,7,4,8,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,9.3,10.2,12.1/rA:22O1NN2CCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s5;s4;s1s2s6;s7;s3s7;s9;s3s11;s4;s5;s5;s6;s6;s2;s9;s10;s11;s12;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000092223</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jun-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(C9H10N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.73877"
                        y3="1.19706"
                        z3="0.46417"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.53044"
                        y3="0.42921"
                        z3="0.78932"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.42849"
                        y3="1.30785"
                        z3="-0.73763"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.64364"
                        y3="-0.69054"
                        z3="0.41681"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.34269"
                        y3="-1.22757"
                        z3="-0.88482"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.82799"
                        y3="-0.82156"
                        z3="-0.72717"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.80641"
                        y3="-0.27778"
                        z3="0.21036"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.80085"
                        y3="0.39398"
                        z3="0.21916"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.86892"
                        y3="-1.08607"
                        z3="0.68061"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.14653"
                        y3="0.91166"
                        z3="-0.48772"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.20316"
                        y3="-0.69589"
                        z3="0.42991"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.43541"
                        y3="0.50211"
                        z3="-0.28314"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.67374"
                        y3="-1.47897"
                        z3="1.20025"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.18925"
                        y3="-2.31286"
                        z3="-0.99962"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.89812"
                        y3="-0.72625"
                        z3="-1.76217"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.43368"
                        y3="-1.61518"
                        z3="-0.25054"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.3214"
                        y3="-0.55273"
                        z3="-1.67454"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.29655"
                        y3="1.0999"
                        z3="1.52311"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.65407"
                        y3="-2.00722"
                        z3="1.23632"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.35969"
                        y3="1.58246"
                        z3="-0.85349"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.04561"
                        y3="-1.2998"
                        z3="0.78102"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.45421"
                        y3="0.8417"
                        z3="-0.50129"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <formula concise="C 9 H 10 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.10909999999996</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/C9H10N2O/c12-9-4-3-8(11-9)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,5,6,12,10,7,4,8,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,9.3,10.2,12.1/rA:22O1NN2CCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s5;s4;s1s2s6;s7;s3s7;s9;s3s11;s4;s5;s5;s6;s6;s2;s9;s10;s11;s12;/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-30654.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=000092223-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000092223</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">16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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">0.000326 0.000096 0.023185 0.007924</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.343958e-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">651.2622733443</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">328</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">43</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="O"
                                 id="a1"
                                 x3="-3.738766"
                                 y3="1.197059"
                                 z3="0.464167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.530444"
                                 y3="0.429206"
                                 z3="0.789324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.428494"
                                 y3="1.30785"
                                 z3="-0.737631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.643639"
                                 y3="-0.690536"
                                 z3="0.41681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.342687"
                                 y3="-1.227574"
                                 z3="-0.884824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.827991"
                                 y3="-0.821556"
                                 z3="-0.727168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.806408"
                                 y3="-0.277781"
                                 z3="0.210356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.800849"
                                 y3="0.393976"
                                 z3="0.219157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.868923"
                                 y3="-1.086065"
                                 z3="0.680605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.146533"
                                 y3="0.911659"
                                 z3="-0.487722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.203158"
                                 y3="-0.695886"
                                 z3="0.429914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.435411"
                                 y3="0.502106"
                                 z3="-0.283138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.67374"
                                 y3="-1.478974"
                                 z3="1.20025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.189249"
                                 y3="-2.312865"
                                 z3="-0.999619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.89812"
                                 y3="-0.726248"
                                 z3="-1.762168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.433682"
                                 y3="-1.615179"
                                 z3="-0.250538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.321396"
                                 y3="-0.55273"
                                 z3="-1.674543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.296553"
                                 y3="1.099896"
                                 z3="1.523111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.654072"
                                 y3="-2.007224"
                                 z3="1.23632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.359694"
                                 y3="1.582463"
                                 z3="-0.853492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.045613"
                                 y3="-1.2998"
                                 z3="0.781018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.454211"
                                 y3="0.841703"
                                 z3="-0.501287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 10 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.10909999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10N2O/c12-9-4-3-8(11-9)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,5,6,12,10,7,4,8,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,9.3,10.2,12.1/rA:22O1NN2CCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s5;s4;s1s2s6;s7;s3s7;s9;s3s11;s4;s5;s5;s6;s6;s2;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.360511 0.000000 6.284241 4.333220 0.000000 3.625613 1.476148 3.842432 0.000000 3.666036 2.362825 4.546630 1.572046 0.000000 2.514676 2.355373 5.671430 2.469260 1.547848 0.000000 4.785204 2.509166 2.458469 1.521718 2.592322 3.792558 0.000000 1.258833 1.392932 5.394130 2.422558 2.444266 1.540709 3.669283 0.000000 6.058521 3.723380 2.838193 2.557147 3.575616 4.910478 1.415413 4.920389 0.000000 4.985348 3.004965 1.364861 2.567084 3.306089 4.342604 1.420481 4.043451 2.424404 0.000000 7.195465 4.878729 2.445041 3.846823 4.761926 6.142425 2.442832 6.105761 1.412540 2.766941 0.000000 7.246395 5.080867 1.367358 4.307084 5.117034 6.417121 2.786291 6.257390 2.430015 2.334213 1.413354 0.000000 4.134895 2.131655 4.598437 1.111899 2.204138 2.964445 2.147928 2.999180 2.624794 3.446414 4.029514 4.796899 0.000000 4.578457 3.291760 5.125064 2.221691 1.102079 2.232422 3.096490 3.377818 3.698730 4.014408 4.894019 5.461217 2.408433 0.000000 4.089615 2.871414 4.031574 2.194079 1.103947 2.191965 2.645258 2.966636 3.708522 2.913341 4.650444 4.740873 3.064778 1.784262 0.000000 2.917630 2.980459 6.568597 3.014077 2.219193 1.106289 4.469834 2.158192 5.409677 5.236367 6.734668 7.188073 3.120996 2.466854 3.082904 0.000000 2.794645 3.200367 6.115619 3.400460 2.234806 1.101470 4.546120 2.180211 5.724559 4.849265 6.857043 6.978763 4.016522 2.845988 2.431060 1.780224 0.000000 2.663683 1.021261 4.362359 2.203598 3.349238 3.331822 2.836153 2.112232 3.938081 3.169787 4.966620 5.100134 2.672584 4.245305 3.779763 3.883913 4.129910 0.000000 6.320313 4.034494 3.935216 2.772136 3.753355 5.034877 2.182226 5.162044 1.097048 3.427797 2.183933 3.432005 2.387270 3.630057 4.140714 5.315043 5.945078 4.294489 0.000000 4.322284 2.757076 2.090160 2.790496 3.285634 3.994571 2.189026 3.542896 3.428158 1.096759 3.863068 3.309458 3.828608 4.194539 2.781714 4.997816 4.334005 2.936710 4.350699 0.000000 8.181152 5.837974 3.423625 4.742672 5.640392 7.053352 3.444216 7.075211 2.189462 3.860689 1.094402 2.179826 4.741324 5.621454 5.589030 7.556681 7.801328 5.903218 2.535196 4.956315 0.000000 8.257315 6.136117 2.092052 5.401734 6.167093 7.473147 3.881513 7.304478 3.434658 3.308445 2.190080 1.095841 5.880191 6.484464 5.718019 8.265470 7.986303 6.102142 4.356196 4.175864 2.529287 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H10N2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.670375"
                                 y3="-1.187414"
                                 z3="-0.478665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.460071"
                                 y3="-0.420348"
                                 z3="-0.791998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.505794"
                                 y3="-1.382062"
                                 z3="0.665336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.563255"
                                 y3="0.678527"
                                 z3="-0.383091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.248162"
                                 y3="1.167772"
                                 z3="0.94464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.73722"
                                 y3="0.777083"
                                 z3="0.783701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.885847"
                                 y3="0.249376"
                                 z3="-0.205442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.725477"
                                 y3="-0.400202"
                                 z3="-0.210103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.949459"
                                 y3="1.069343"
                                 z3="-0.652408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.224307"
                                 y3="-0.968734"
                                 z3="0.442183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.283261"
                                 y3="0.661684"
                                 z3="-0.428681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.513925"
                                 y3="-0.564927"
                                 z3="0.234485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.594912"
                                 y3="1.497503"
                                 z3="-1.134486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.087018"
                                 y3="2.246748"
                                 z3="1.100913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.799495"
                                 y3="0.629517"
                                 z3="1.797682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.341869"
                                 y3="1.592501"
                                 z3="0.343964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.224447"
                                 y3="0.473909"
                                 z3="1.723877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.236437"
                                 y3="-1.062855"
                                 z3="-1.553671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.735771"
                                 y3="2.013016"
                                 z3="-1.16945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.43635"
                                 y3="-1.648826"
                                 z3="0.787843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.126535"
                                 y3="1.27403"
                                 z3="-0.762802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.532356"
                                 y3="-0.918896"
                                 z3="0.430377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 10 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.10909999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10N2O/c12-9-4-3-8(11-9)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,5,6,12,10,7,4,8,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,9.3,10.2,12.1/rA:22O1NN2CCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s5;s4;s1s2s6;s7;s3s7;s9;s3s11;s4;s5;s5;s6;s6;s2;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4995948 0.4974876 0.4634807</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= 4278 NPrTT= 22018 LenC2= 4039 LenP2D= 14350.</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= 140 RedAO= T EigKep= 1.43D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 138 138 138 138 138 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">-532.804222037517</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.721107129079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.083114908438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.923213791318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.202106662239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.938947536145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015733744827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.993338949704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054391413559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.999060060387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005721110683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.999481882393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000421822006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.999551367835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069485442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.999557739170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006371335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.999659349281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101610111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.999658987251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000362029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.999659590948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000603697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.999659604913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.999659627130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.999659628317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.999659628345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.999659628358</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">-532.999659628</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.304260225466e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.543738380263e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.290504247438e+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=50194231.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79306 IEndB=       79306 NGot=   939524096 MDV=   890731406</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731406 LenY=   890711365</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=   9870 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= 939523732 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=50121525.</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= 9870 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= 6.04D-15 1.45D-09 XBig12= 2.58D+02 7.23D+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= 6.04D-15 1.45D-09 XBig12= 7.09D+01 1.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 6.04D-15 1.45D-09 XBig12= 3.51D-01 5.47D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 6.04D-15 1.45D-09 XBig12= 2.21D-04 1.95D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">44 vectors produced by pass 4 Test12= 6.04D-15 1.45D-09 XBig12= 3.38D-08 2.77D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 6.04D-15 1.45D-09 XBig12= 4.29D-12 2.48D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.04D-15 1.45D-09 XBig12= 9.12D-16 2.54D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 316 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 106.90 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">153.198 4.742 95.485 -3.927 -8.247 72.017</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">266.244 18.838 191.280 -5.668 -33.367 123.481</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">PT771.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-20T04:32:21.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-18.73506 -14.03107 -14.01071 -10.00290 -9.97012 -9.94755 -9.94713 -9.94026 -9.93828 -9.93129 -9.92230 -9.91533 -0.94826 -0.87747 -0.86570 -0.75530 -0.72334 -0.71353 -0.65583 -0.58746 -0.57984 -0.55442 -0.54343 -0.48618 -0.47548 -0.44616 -0.43532 -0.41056 -0.39459 -0.38875 -0.37648 -0.36947 -0.36839 -0.35653 -0.34975 -0.34045 -0.32715 -0.30161 -0.27098 -0.25113 -0.22467 -0.20903 -0.20225</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.07465 -0.06598 -0.02263 0.05554 0.06499 0.07682 0.08281 0.09397 0.09600 0.11663 0.11968 0.13028 0.13434 0.14556 0.15657 0.16462 0.17649 0.18781 0.19381 0.20354 0.21935 0.23002 0.23520 0.25550 0.26090 0.27116 0.28735 0.29802 0.30223 0.31284 0.32319 0.33618 0.34114 0.34320 0.34610 0.35405 0.37374 0.37738 0.38683 0.39010 0.40085 0.41944 0.42390 0.43661 0.45316 0.47219 0.48968 0.51646 0.52151 0.53796 0.55102 0.58870 0.60286 0.61904 0.63753 0.64733 0.68117 0.69866 0.70538 0.77876 0.80546 0.82361 0.84076 0.86244 0.88758 0.89474 0.90801 0.91843 0.92286 0.97737 1.00856 1.03528 1.06644 1.10391 1.10457 1.13912 1.16491 1.19026 1.23117 1.26217 1.34539 1.37748 1.47947 1.50203 1.67353 22.30938 22.41934 22.47518 22.55263 22.57725 22.61812 22.64013 22.64351 22.71290 31.48050 31.51103 41.55449</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">O N N C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.239938 -0.404817 0.001389 -0.199474 -0.464782 -0.511337 0.488801 0.151624 -0.360932 -0.478072 -0.179263 -0.337451 0.237172 0.234680 0.248385 0.247496 0.255003 0.319833 0.242648 0.269054 0.233758 0.246224</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.239938 -0.084984 0.001389 0.037698 0.018284 -0.008839 0.488801 0.151624 -0.118285 -0.209018 0.054495 -0.091227</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.16268518e+00 1.86445151e+00 -2.88059811e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.53197976e+02 4.74193337e+00 9.54846431e+01 -3.92717466e+00 -8.24656605e+00 7.20174874e+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">-12.0004 -8.1706 -0.0009 -0.0007 0.0001 3.4432 40.4800 70.5120 96.0925</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">40.4193 70.4997 96.0688 155.7657 224.1089 269.6164 311.0794 396.9132 444.7899 507.7173 532.4251 581.2290 604.8273 623.5972 656.4860 675.9583 725.5524 806.2440 812.8678 827.3451 886.1398 922.0573 931.9568 950.5261 987.7251 998.7392 1005.6421 1030.1145 1036.8073 1080.7645 1115.8613 1139.9536 1193.4143 1196.9745 1221.8258 1243.8398 1270.2157 1290.6746 1295.7184 1308.8363 1323.9735 1356.9607 1381.1533 1422.9179 1452.4036 1456.3595 1476.7744 1560.0965 1587.1549 1669.6738 2935.8048 3013.4353 3024.8097 3087.5359 3100.7615 3122.3860 3126.7334 3136.3276 3166.8456 3564.2598</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">4.2846 5.4477 3.7053 2.3433 4.9154 3.6529 5.6359 3.1812 5.2132 1.6994 3.6905 3.3736 3.7167 2.6643 3.6825 3.3580 1.8980 1.9472 3.7374 1.9447 3.1782 2.2525 1.3537 1.5090 1.4182 2.2730 3.3769 2.7941 2.1044 2.8210 1.6963 1.3937 1.4904 1.3231 1.8538 2.0410 1.3786 1.8453 1.3730 2.9093 1.6732 1.3869 1.8745 1.9543 1.0934 2.1504 1.0978 5.4685 5.8578 8.7289 1.0848 1.0645 1.0627 1.0998 1.1023 1.0892 1.0912 1.0910 1.0995 1.0786</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0041 0.0160 0.0201 0.0335 0.1455 0.1565 0.3213 0.2953 0.6077 0.2581 0.6164 0.6715 0.8011 0.6104 0.9351 0.9040 0.5887 0.7458 1.4550 0.7843 1.4704 1.1283 0.6927 0.8033 0.8152 1.3358 2.0121 1.7469 1.3328 1.9414 1.2444 1.0671 1.2507 1.1169 1.6305 1.8604 1.3105 1.8111 1.3581 2.9363 1.7280 1.5046 2.1068 2.3313 1.3590 2.6872 1.4105 7.8420 8.6941 14.3375 5.5087 5.6955 5.7290 6.1769 6.2446 6.2566 6.2854 6.3228 6.4971 8.0729</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">0.6234 1.4890 0.5590 0.8226 0.0303 2.4527 0.7173 4.9585 8.1432 21.4600 2.5143 24.2773 31.8663 32.6289 39.5924 20.6386 35.1032 28.4002 1.5735 21.9279 2.7215 1.6065 0.6643 3.1350 0.6609 3.9313 9.3959 0.0914 10.7839 11.3985 4.7871 29.0192 13.0431 4.8198 4.3700 125.3272 7.1454 13.8922 13.0491 17.4356 5.1822 4.0539 35.3289 31.3938 4.4963 19.9122 9.7496 9.6757 0.6204 478.5356 44.2715 19.0559 17.9490 10.8001 22.0765 7.0359 18.3164 12.7532 26.0905 24.4461</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3960">-0.01 -0.04 0.17 -0.02 -0.07 0.03 -0.01 -0.09 -0.15 0.00 -0.04 -0.10 0.03 0.10 -0.14 0.02 0.10 -0.06 0.00 -0.03 -0.06 0.00 -0.01 0.06 0.00 0.08 0.15 -0.01 -0.11 -0.20 0.00 0.11 0.22 -0.01 0.02 0.06 0.00 -0.12 -0.18 0.04 0.12 -0.25 0.04 0.18 -0.09 0.02 0.05 -0.14 0.04 0.20 -0.02 -0.05 -0.15 0.08 0.01 0.14 0.27 -0.01 -0.19 -0.36 0.00 0.19 0.38 -0.01 0.03 0.10 -0.20 0.21 -0.11 -0.02 -0.19 0.14 0.18 0.03 -0.01 0.00 -0.17 0.06 0.01 -0.11 0.04 -0.03 0.11 -0.09 0.02 -0.11 0.03 -0.10 0.06 -0.03 -0.06 -0.02 0.01 0.14 -0.08 0.02 -0.02 0.10 -0.02 0.10 0.12 -0.03 -0.04 -0.20 0.03 0.17 -0.14 0.09 -0.12 -0.22 0.04 0.15 0.19 -0.20 -0.18 0.24 -0.13 -0.05 -0.23 0.17 -0.15 -0.04 0.01 0.21 -0.14 0.05 -0.08 0.18 -0.04 0.14 0.21 -0.05 -0.09 0.10 0.00 -0.07 0.02 -0.10 -0.01 0.06 0.10 0.00 -0.04 -0.11 0.13 -0.07 -0.03 0.12 -0.11 0.17 -0.01 -0.06 -0.14 -0.02 0.01 0.02 0.00 -0.04 -0.10 -0.01 -0.02 -0.07 -0.01 0.04 0.06 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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H10N2O1)]</scalar>
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                         size="3"
                         units="nonsi:debye">1.1540664 -1.8588281 0.3519711</array>
                  <array dataType="xsd:double"
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                        <array dataType="xsd:double" id="a1.42" size="3">0.000009411 -0.000025552 -0.000005952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000001010 0.000012737 0.000007514</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.530444"
                        y3="0.429206"
                        z3="0.789324"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.428494"
                        y3="1.30785"
                        z3="-0.737631"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.643639"
                        y3="-0.690536"
                        z3="0.41681"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.342687"
                        y3="-1.227574"
                        z3="-0.884824"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.827991"
                        y3="-0.821556"
                        z3="-0.727168"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.806408"
                        y3="-0.277781"
                        z3="0.210356"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.800849"
                        y3="0.393976"
                        z3="0.219157"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.868923"
                        y3="-1.086065"
                        z3="0.680605"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.146533"
                        y3="0.911659"
                        z3="-0.487722"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.203158"
                        y3="-0.695886"
                        z3="0.429914"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.435411"
                        y3="0.502106"
                        z3="-0.283138"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.67374"
                        y3="-1.478974"
                        z3="1.20025"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.189249"
                        y3="-2.312865"
                        z3="-0.999619"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.89812"
                        y3="-0.726248"
                        z3="-1.762168"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.433682"
                        y3="-1.615179"
                        z3="-0.250538"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.321396"
                        y3="-0.55273"
                        z3="-1.674543"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.296553"
                        y3="1.099896"
                        z3="1.523111"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.654072"
                        y3="-2.007224"
                        z3="1.23632"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.359694"
                        y3="1.582463"
                        z3="-0.853492"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.045613"
                        y3="-1.2998"
                        z3="0.781018"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.454211"
                        y3="0.841703"
                        z3="-0.501287"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.10909999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H10N2O/c12-9-4-3-8(11-9)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,5,6,12,10,7,4,8,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,9.3,10.2,12.1/rA:22O1NN2CCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s5;s4;s1s2s6;s7;s3s7;s9;s3s11;s4;s5;s5;s6;s6;s2;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
