<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000293509</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.25837"
                        y3="-0.96469"
                        z3="-0.08628"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.28791"
                        y3="-0.3829"
                        z3="0.20094"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.19476"
                        y3="1.08714"
                        z3="0.00471"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.90962"
                        y3="-0.02739"
                        z3="0.02675"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.64941"
                        y3="-1.75927"
                        z3="-0.26289"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.2695"
                        y3="0.64272"
                        z3="-0.27204"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.09258"
                        y3="-1.0302"
                        z3="0.00785"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.51869"
                        y3="1.3358"
                        z3="0.00361"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.69816"
                        y3="-2.7646"
                        z3="0.39837"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.9272"
                        y3="1.98579"
                        z3="0.3852"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.25636"
                        y3="-2.49345"
                        z3="-0.03802"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.5336"
                        y3="2.44669"
                        z3="-0.05042"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.44492"
                        y3="-0.67713"
                        z3="0.00043"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.83605"
                        y3="1.67832"
                        z3="-0.00313"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.81944"
                        y3="0.67245"
                        z3="0.0022"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.32084"
                        y3="0.24821"
                        z3="-0.03666"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.69627"
                        y3="-1.9609"
                        z3="0.05214"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.61113"
                        y3="-1.85824"
                        z3="-1.36912"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.2843"
                        y3="0.31316"
                        z3="0.04038"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.28021"
                        y3="0.7427"
                        z3="-1.37876"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.77743"
                        y3="-2.67882"
                        z3="1.50223"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.99528"
                        y3="-3.79737"
                        z3="0.14263"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.68781"
                        y3="2.74353"
                        z3="0.12576"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.95681"
                        y3="1.87494"
                        z3="1.48937"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.44177"
                        y3="-3.07268"
                        z3="0.60206"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.09022"
                        y3="-2.86517"
                        z3="-1.07185"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.56938"
                        y3="2.84346"
                        z3="-1.08742"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.20894"
                        y3="3.29458"
                        z3="0.58659"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.21392"
                        y3="-1.45794"
                        z3="-0.00863"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.12062"
                        y3="2.72704"
                        z3="-0.01397"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.34393"
                        y3="2.09604"
                        z3="0.04342"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.27312"
                        y3="0.80695"
                        z3="-0.02083"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
               </bondArray>
               <formula concise="C13H16N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.1518999999999</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/C13H16N2O/c16-9-14-12-7-10-3-1-5-15-6-2-4-11(8-12)13(10)15/h7-9,14H,1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,5,6,13,14,16,7,8,15,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:32O1NNC3CCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s4;s5;s6;s7s9;s8s10;s7;s8;s3s13s14;s1s3;s5;s5;s6;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s3;s16;/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-1914.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=000293509.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000293509</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">16 4 5 6 15 16 31 7 8 9 17 18 10 19 20 11 13 12 14 11 21 22 12 23 24 25 26 27 28 15 29 15 30 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.2155 1.434 1.4967 1.4964 1.4365 1.4048 1.0206 1.4179 1.4183 1.5339 1.1117 1.1113 1.5339 1.1118 1.1113 1.505 1.3977 1.5057 1.3974 1.5306 1.11 1.1047 1.5311 1.1045 1.1101 1.1102 1.1111 1.1109 1.1091 1.4006 1.096 1.4067 1.0867 1.1042</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">4 4 5 15 15 16 2 2 7 2 2 2 9 9 17 2 2 2 10 10 19 4 4 11 4 4 12 5 5 5 11 11 21 6 6 6 12 12 23 7 7 7 9 9 25 8 8 8 10 10 27 7 7 15 8 8 15 3 3 13 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">5 6 6 16 31 31 7 8 8 9 17 18 17 18 18 10 19 20 19 20 20 11 13 13 12 14 14 11 21 22 21 22 22 12 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 15 29 29 15 30 30 13 14 14 3 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">114.9912 114.9719 111.956 126.5128 115.1744 118.3125 120.3736 120.343 118.9946 108.6218 107.8437 112.4614 110.0568 110.4502 107.3601 108.5603 107.8646 112.5056 110.0493 110.4925 107.3215 121.6127 120.3513 118.02 121.5954 120.1908 118.1948 110.1912 109.4979 110.2516 109.7006 110.6698 106.4553 110.1682 110.2642 109.4385 110.6976 109.7136 106.4849 112.4549 110.1141 108.6007 109.6049 110.2952 105.5371 112.4091 108.5856 110.2503 110.1077 109.4606 105.8142 120.1412 119.9324 119.9263 120.1619 119.3712 120.4668 122.289 117.5734 120.1372 123.7715 123.3552 112.8732</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">5 5 6 6 4 4 4 6 6 6 4 4 4 5 5 5 16 16 31 31 15 15 31 31 2 2 8 8 2 2 7 7 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 4 4 4 13 13 13 4 4 11 11 4 4 4 14 14 14 4 4 12 12 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 29 29 8 8 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 15 15 15 15 16 16 16 16 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">7 8 7 8 9 17 18 9 17 18 10 19 20 10 19 20 13 14 13 14 1 32 1 32 11 13 11 13 12 14 12 14 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 9 25 26 9 25 26 15 29 15 29 10 27 28 10 27 28 15 30 15 30 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 3 14 3 14 3 13 3 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">26.8911 -159.3426 159.1231 -27.1105 -53.067 -172.3192 69.499 173.2937 54.0415 -64.1403 53.2747 172.4956 -69.3308 -173.0765 -53.8556 64.318 -2.1505 177.6335 177.6676 -2.5484 -0.313 179.7698 179.874 -0.0432 -9.2236 172.263 176.9267 -1.5867 9.3789 -172.2362 -176.7694 1.6155 62.3837 -58.3629 -175.1667 -179.7605 59.4929 -57.3109 -61.3916 177.8618 61.058 -62.5243 174.998 58.1861 179.6353 57.1576 -59.6544 61.2926 -61.1852 -177.9971 18.9168 141.4643 -103.4334 -162.5364 -39.9889 75.1134 0.4459 -179.6643 -178.1199 1.7699 -18.9966 103.0754 -141.4247 162.5874 -75.3406 40.1592 -0.5086 179.5796 177.9305 -1.9813 -45.1112 -167.9453 76.2765 75.5137 -47.3204 -163.0986 -167.3143 69.8516 -45.9266 45.1855 -76.0191 168.0587 167.4076 46.2031 -69.7191 -75.3596 163.4358 47.5136 -179.5337 0.6877 0.5765 -179.2021 179.5548 -0.6564 -0.5343 179.2545</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">192</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 8256 NPrTT= 42000 LenC2= 7633 LenP2D= 25732.</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= 192 RedAO= T EigKep= 2.77D-04 NBF= 192</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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 9 out of a maximum of 192</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="90">0.00203 0.00440 0.00624 0.00652 0.00729 0.01213 0.01263 0.01380 0.01420 0.01494 0.01630 0.01774 0.01795 0.02044 0.02074 0.02107 0.03070 0.03115 0.03379 0.03501 0.04536 0.04645 0.05117 0.05129 0.05655 0.05740 0.06080 0.06208 0.07349 0.07557 0.07623 0.07795 0.07842 0.09042 0.09140 0.09239 0.09299 0.09949 0.10421 0.11983 0.12088 0.15984 0.16002 0.16106 0.16911 0.18579 0.19116 0.19364 0.20724 0.22159 0.23332 0.23550 0.23870 0.24303 0.24555 0.27310 0.27983 0.28098 0.28764 0.29316 0.30888 0.31236 0.32380 0.32408 0.32424 0.32464 0.32471 0.32497 0.32507 0.32553 0.32587 0.32594 0.32684 0.32713 0.33176 0.33260 0.33919 0.34586 0.35269 0.37613 0.38715 0.39902 0.42029 0.43518 0.44241 0.44392 0.45045 0.48898 0.52209 0.90954</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.98854438D-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">0.00128364 0.00000140 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000269 0.00000255 0.00000255</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="193">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="193">2.38943 2.66648 2.78373 2.78303 2.70212 2.61816 1.93456 2.70984 2.70996 2.90981 2.09199 2.10849 2.91059 2.09199 2.10908 2.88174 2.66163 2.88135 2.65860 2.91415 2.09041 2.08952 2.91422 2.08958 2.09025 2.08876 2.09773 2.09794 2.09037 2.67608 2.06536 2.67675 2.07845 2.10853 2.09705 2.09973 2.04248 2.25192 2.01455 2.01671 2.10647 2.10341 2.07317 1.93521 1.88430 1.94049 1.92460 1.90891 1.86915 1.93647 1.88464 1.94183 1.92367 1.90791 1.86804 2.09938 2.10246 2.08131 2.10222 2.08604 2.09490 1.91429 1.90198 1.91118 1.92184 1.93124 1.88282 1.91244 1.91110 1.90298 1.93200 1.92147 1.88341 1.94789 1.91570 1.91113 1.93018 1.90314 1.85332 1.94277 1.91642 1.91936 1.90062 1.92669 1.85589 2.10656 2.09636 2.08026 2.12432 2.06832 2.09055 2.14780 2.06168 2.07370 2.20775 2.13721 1.93823 0.17809 -2.98123 2.99638 -0.16293 -0.66997 -2.78000 1.45773 2.78461 0.67458 -1.37088 0.65631 2.76619 -1.47192 -2.79878 -0.68889 1.35618 0.00410 -3.13528 -3.14151 0.00229 -0.00241 3.13954 -3.13997 0.00197 -0.04157 3.10910 3.11744 -0.01508 0.04026 -3.10817 -3.11872 0.01604 1.01124 -1.09380 3.13363 3.09728 0.99225 -1.06351 -1.13482 3.04333 0.98757 -1.01179 -3.13391 1.09227 -3.09847 1.06260 -0.99441 1.13612 -0.98600 -3.04300 0.41064 2.55690 -1.69826 -2.73992 -0.59366 1.43437 0.00802 -3.13260 -3.12459 0.01797 -0.42242 1.68355 -2.56330 2.72605 -1.45117 0.58516 -0.01021 3.13096 3.12458 -0.01744 -0.87805 -3.01603 1.23551 1.21490 -0.92308 -2.95473 -2.98837 1.15683 -0.87481 0.88935 -1.22587 3.02602 2.99885 0.88363 -1.14767 -1.20345 2.96452 0.93322 -3.14112 -0.00176 -0.00049 3.13887 -3.14079 0.00292 0.00123 -3.13824</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="193">0.00017 -0.00009 -0.00003 -0.00005 -0.00003 -0.00007 0.00000 -0.00003 -0.00001 0.00003 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00008 -0.00004 -0.00007 -0.00005 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 -0.00003 -0.00009 0.00001 0.00003 -0.00005 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00004 -0.00006 0.00010 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="193">0.00022 0.00007 0.00003 0.00003 -0.00022 -0.00010 0.00002 -0.00012 -0.00001 -0.00004 -0.00001 0.00006 -0.00005 0.00001 0.00007 -0.00001 0.00000 -0.00005 -0.00007 0.00003 -0.00004 -0.00001 0.00002 -0.00002 -0.00003 -0.00005 -0.00002 -0.00002 -0.00006 -0.00003 0.00003 -0.00004 0.00001 -0.00004 -0.00033 -0.00019 -0.00068 0.00008 0.00017 -0.00025 -0.00003 -0.00001 0.00003 -0.00018 -0.00004 0.00005 -0.00003 0.00013 0.00008 -0.00012 -0.00005 0.00004 -0.00006 0.00013 0.00006 0.00010 -0.00002 -0.00008 -0.00001 -0.00003 0.00005 0.00006 -0.00019 0.00009 0.00007 -0.00014 0.00011 0.00006 0.00002 -0.00012 -0.00012 0.00007 0.00009 0.00015 -0.00004 -0.00023 0.00004 -0.00004 0.00011 0.00008 -0.00025 -0.00001 -0.00008 0.00012 0.00014 0.00000 -0.00001 0.00000 0.00003 0.00005 -0.00008 -0.00012 0.00014 -0.00002 -0.00002 -0.00022 0.00023 0.00269 0.00220 -0.00156 -0.00205 -0.00212 -0.00195 -0.00205 0.00193 0.00210 0.00199 0.00131 0.00114 0.00120 -0.00276 -0.00294 -0.00288 -0.00071 -0.00072 -0.00070 -0.00070 0.00016 -0.00015 0.00014 -0.00016 -0.00141 -0.00125 -0.00093 -0.00077 0.00154 0.00128 0.00106 0.00080 0.00036 0.00035 0.00028 0.00018 0.00017 0.00010 0.00033 0.00033 0.00026 -0.00013 -0.00003 -0.00008 0.00005 0.00015 0.00010 -0.00006 0.00004 -0.00002 -0.00032 -0.00019 -0.00021 -0.00047 -0.00035 -0.00037 0.00015 0.00007 0.00031 0.00022 -0.00034 -0.00056 -0.00054 -0.00008 -0.00031 -0.00029 -0.00022 -0.00001 -0.00048 -0.00027 0.00079 0.00071 0.00057 0.00064 0.00056 0.00042 0.00073 0.00065 0.00051 -0.00030 0.00002 -0.00017 -0.00031 0.00000 -0.00019 -0.00023 0.00009 -0.00010 0.00044 0.00044 0.00052 0.00052 -0.00040 -0.00041 -0.00061 -0.00061</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="193">0.00004 -0.00014 -0.00006 -0.00006 0.00008 -0.00008 0.00000 0.00003 -0.00001 0.00015 0.00000 -0.00001 0.00012 0.00002 0.00000 -0.00004 -0.00011 -0.00008 -0.00007 -0.00015 0.00003 0.00000 -0.00015 0.00001 0.00002 0.00004 0.00001 0.00002 0.00003 0.00004 -0.00001 -0.00002 -0.00008 -0.00020 0.00000 0.00023 -0.00006 -0.00003 -0.00015 0.00018 0.00002 0.00004 -0.00005 0.00004 -0.00005 0.00015 -0.00009 0.00004 -0.00009 0.00011 0.00003 0.00019 -0.00015 -0.00003 -0.00017 -0.00004 0.00003 0.00001 -0.00017 0.00008 0.00009 -0.00007 0.00009 0.00010 -0.00007 -0.00001 -0.00004 -0.00012 0.00005 0.00016 0.00005 -0.00010 -0.00003 0.00003 0.00010 0.00006 -0.00013 -0.00001 -0.00006 -0.00006 0.00011 0.00021 -0.00013 -0.00009 -0.00005 -0.00003 0.00016 -0.00013 -0.00008 0.00004 0.00003 0.00003 -0.00008 0.00005 -0.00010 -0.00019 0.00029 0.00003 0.00042 0.00064 0.00103 0.00008 0.00021 0.00026 -0.00056 -0.00044 -0.00038 -0.00126 -0.00136 -0.00144 -0.00066 -0.00075 -0.00084 -0.00022 -0.00036 -0.00016 -0.00031 -0.00002 0.00023 -0.00007 0.00017 -0.00017 0.00012 -0.00056 -0.00026 0.00018 -0.00012 0.00056 0.00026 -0.00005 0.00002 -0.00004 -0.00016 -0.00008 -0.00015 -0.00030 -0.00022 -0.00028 0.00038 0.00036 0.00028 0.00038 0.00035 0.00027 0.00068 0.00066 0.00058 0.00024 0.00017 0.00019 -0.00005 -0.00012 -0.00010 0.00013 -0.00018 0.00042 0.00011 -0.00108 -0.00121 -0.00108 -0.00077 -0.00090 -0.00077 -0.00012 0.00005 -0.00043 -0.00026 -0.00008 -0.00015 0.00000 -0.00007 -0.00013 0.00002 -0.00016 -0.00022 -0.00007 0.00077 0.00075 0.00094 0.00079 0.00077 0.00096 0.00071 0.00070 0.00088 -0.00014 0.00001 0.00017 0.00032 0.00013 -0.00001 -0.00005 -0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="193">0.00026 -0.00007 -0.00003 -0.00003 -0.00013 -0.00018 0.00002 -0.00009 -0.00002 0.00011 -0.00001 0.00005 0.00007 0.00003 0.00007 -0.00005 -0.00011 -0.00013 -0.00014 -0.00012 -0.00001 -0.00001 -0.00013 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00006 -0.00007 -0.00024 -0.00032 0.00006 -0.00073 0.00005 0.00002 -0.00007 -0.00001 0.00003 -0.00002 -0.00014 -0.00009 0.00019 -0.00013 0.00017 -0.00001 0.00000 -0.00003 0.00023 -0.00021 0.00011 -0.00011 0.00006 0.00001 -0.00007 -0.00018 0.00004 0.00013 -0.00001 -0.00010 0.00019 0.00000 -0.00015 0.00007 -0.00005 0.00007 0.00004 -0.00007 -0.00004 0.00006 0.00019 0.00007 -0.00017 -0.00010 -0.00005 0.00005 0.00003 -0.00014 0.00020 -0.00022 0.00003 0.00009 -0.00002 0.00015 -0.00013 -0.00005 0.00009 -0.00004 -0.00009 0.00006 0.00003 -0.00011 -0.00041 0.00052 0.00272 0.00262 -0.00093 -0.00103 -0.00204 -0.00174 -0.00178 0.00136 0.00166 0.00161 0.00006 -0.00022 -0.00024 -0.00342 -0.00369 -0.00371 -0.00093 -0.00108 -0.00086 -0.00101 0.00014 0.00008 0.00007 0.00001 -0.00159 -0.00113 -0.00149 -0.00103 0.00172 0.00116 0.00162 0.00106 0.00031 0.00038 0.00024 0.00002 0.00009 -0.00004 0.00004 0.00011 -0.00003 0.00026 0.00033 0.00020 0.00043 0.00051 0.00037 0.00062 0.00070 0.00056 -0.00007 -0.00002 -0.00002 -0.00052 -0.00047 -0.00047 0.00028 -0.00011 0.00073 0.00034 -0.00142 -0.00177 -0.00162 -0.00086 -0.00120 -0.00105 -0.00034 0.00004 -0.00091 -0.00053 0.00070 0.00056 0.00058 0.00057 0.00043 0.00044 0.00057 0.00042 0.00044 0.00048 0.00078 0.00077 0.00048 0.00078 0.00077 0.00049 0.00079 0.00078 0.00030 0.00045 0.00069 0.00084 -0.00028 -0.00042 -0.00066 -0.00081</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="193">2.38969 2.66641 2.78370 2.78300 2.70199 2.61798 1.93458 2.70976 2.70993 2.90992 2.09198 2.10854 2.91066 2.09202 2.10915 2.88169 2.66152 2.88121 2.65846 2.91403 2.09039 2.08951 2.91409 2.08957 2.09024 2.08876 2.09772 2.09794 2.09034 2.67609 2.06537 2.67669 2.07838 2.10829 2.09673 2.09979 2.04175 2.25197 2.01457 2.01664 2.10646 2.10344 2.07315 1.93507 1.88421 1.94068 1.92447 1.90908 1.86915 1.93647 1.88461 1.94206 1.92347 1.90802 1.86793 2.09944 2.10247 2.08124 2.10204 2.08609 2.09504 1.91428 1.90188 1.91138 1.92184 1.93110 1.88290 1.91239 1.91117 1.90302 1.93193 1.92143 1.88347 1.94807 1.91576 1.91096 1.93008 1.90309 1.85337 1.94279 1.91628 1.91955 1.90041 1.92672 1.85599 2.10654 2.09651 2.08013 2.12427 2.06841 2.09051 2.14771 2.06174 2.07373 2.20764 2.13680 1.93875 0.18081 -2.97860 2.99545 -0.16396 -0.67200 -2.78174 1.45595 2.78597 0.67623 -1.36927 0.65637 2.76597 -1.47216 -2.80219 -0.69259 1.35246 0.00317 -3.13636 3.14081 0.00128 -0.00226 3.13962 -3.13990 0.00198 -0.04316 3.10797 3.11595 -0.01611 0.04198 -3.10702 -3.11710 0.01709 1.01154 -1.09342 3.13387 3.09730 0.99234 -1.06355 -1.13478 3.04344 0.98755 -1.01154 -3.13357 1.09247 -3.09804 1.06310 -0.99403 1.13674 -0.98530 -3.04243 0.41057 2.55688 -1.69828 -2.74044 -0.59413 1.43390 0.00830 -3.13272 -3.12386 0.01831 -0.42384 1.68178 -2.56493 2.72519 -1.45238 0.58411 -0.01055 3.13100 3.12367 -0.01797 -0.87734 -3.01548 1.23608 1.21547 -0.92266 -2.95428 -2.98780 1.15725 -0.87437 0.88983 -1.22509 3.02679 2.99933 0.88441 -1.14690 -1.20296 2.96531 0.93400 -3.14082 -0.00131 0.00020 3.13971 -3.14107 0.00250 0.00057 -3.13905</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">0.000169 0.000024 0.006548 0.001284</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">-4.030869e-07</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="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">16 4 5 6 15 16 31 7 8 9 17 18 10 19 20 11 13 12 14 11 21 22 12 23 24 25 26 27 28 15 29 15 30 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.2644 1.411 1.4731 1.4727 1.4299 1.3855 1.0237 1.434 1.434 1.5398 1.107 1.1158 1.5402 1.107 1.1161 1.525 1.4085 1.5247 1.4069 1.5421 1.1062 1.1057 1.5421 1.1058 1.1061 1.1053 1.1101 1.1102 1.1062 1.4161 1.0929 1.4165 1.0999 1.1158</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">4 4 5 15 15 16 2 2 7 2 2 2 9 9 17 2 2 2 10 10 19 4 4 11 4 4 12 5 5 5 11 11 21 6 6 6 12 12 23 7 7 7 9 9 25 8 8 8 10 10 27 7 7 15 8 8 15 3 3 13 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">5 6 6 16 31 31 7 8 8 9 17 18 17 18 18 10 19 20 19 20 20 11 13 13 12 14 14 11 21 22 21 22 22 12 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 15 29 29 15 30 30 13 14 14 3 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">120.1519 120.3059 117.0257 129.0253 115.4253 115.549 120.692 120.5166 118.7839 110.8791 107.9627 111.1818 110.2714 109.3724 107.0946 110.9515 107.9822 111.2587 110.2184 109.3154 107.031 120.2854 120.4621 119.2505 120.4482 119.5215 120.0291 109.6807 108.9755 109.5028 110.1133 110.6521 107.8779 109.575 109.4982 109.0328 110.6956 110.0919 107.9116 111.6057 109.7613 109.4997 110.591 109.0417 106.1872 111.3123 109.8028 109.9711 108.8977 110.3913 106.3347 120.6972 120.1125 119.1903 121.7145 118.5058 119.7798 123.0599 118.1254 118.8145 126.4946 122.4533 111.0522</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-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 =    0.0|-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 =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">5 5 6 6 4 4 4 6 6 6 4 4 4 5 5 5 16 16 31 31 15 15 31 31 2 2 8 8 2 2 7 7 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 4 4 4 13 13 13 4 4 11 11 4 4 4 14 14 14 4 4 12 12 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 29 29 8 8 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 15 15 15 15 16 16 16 16 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">7 8 7 8 9 17 18 9 17 18 10 19 20 10 19 20 13 14 13 14 1 32 1 32 11 13 11 13 12 14 12 14 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 9 25 26 9 25 26 15 29 15 29 10 27 28 10 27 28 15 30 15 30 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 3 14 3 14 3 13 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">10.2035 -170.8116 171.6801 -9.3351 -38.3863 -159.2824 83.5217 159.5464 38.6503 -78.5456 37.6038 158.4911 -84.335 -160.358 -39.4707 77.7032 0.2351 -179.6381 180.0046 0.1314 -0.138 179.8821 -179.9073 0.1128 -2.3819 178.1381 178.6159 -0.8641 2.3067 -178.0851 -178.6893 0.9189 57.9395 -62.67 179.5439 177.461 56.8515 -60.9346 -65.0206 174.3699 56.5838 -57.9715 -179.5597 62.5827 -177.5294 60.8824 -56.9752 65.0948 -56.4934 -174.351 23.528 146.4997 -97.3029 -156.9858 -34.0141 82.1833 0.4596 -179.4849 -179.0257 1.0297 -24.2026 96.4601 -146.8665 156.1911 -83.1461 33.5272 -0.5847 179.3907 179.0251 -0.9994 -50.3085 -172.806 70.7893 69.6088 -52.8887 -169.2934 -171.2209 66.2817 -50.1231 50.9561 -70.2372 173.378 171.8216 50.6284 -65.7565 -68.9523 169.8545 53.4696 -179.9732 -0.1008 -0.0282 179.8442 -179.9541 0.1672 0.0708</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.258366"
                                 y3="-0.964694"
                                 z3="-0.086282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.287907"
                                 y3="-0.382901"
                                 z3="0.200935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.194756"
                                 y3="1.087139"
                                 z3="0.004706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.909621"
                                 y3="-0.027387"
                                 z3="0.026749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.649413"
                                 y3="-1.759266"
                                 z3="-0.262894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.269502"
                                 y3="0.642722"
                                 z3="-0.27204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.092579"
                                 y3="-1.030201"
                                 z3="0.007851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.51869"
                                 y3="1.335801"
                                 z3="0.003609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.698158"
                                 y3="-2.764598"
                                 z3="0.398369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.927196"
                                 y3="1.985787"
                                 z3="0.3852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.256358"
                                 y3="-2.493445"
                                 z3="-0.038023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.5336"
                                 y3="2.446687"
                                 z3="-0.050415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.44492"
                                 y3="-0.677126"
                                 z3="0.000426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.836052"
                                 y3="1.67832"
                                 z3="-0.003134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.819438"
                                 y3="0.672451"
                                 z3="0.002203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.320842"
                                 y3="0.248213"
                                 z3="-0.036657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.696265"
                                 y3="-1.9609"
                                 z3="0.052139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.611133"
                                 y3="-1.858244"
                                 z3="-1.369119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.284295"
                                 y3="0.313163"
                                 z3="0.040382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.280214"
                                 y3="0.742704"
                                 z3="-1.378759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.777425"
                                 y3="-2.678816"
                                 z3="1.502234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.995281"
                                 y3="-3.797367"
                                 z3="0.142626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.68781"
                                 y3="2.743533"
                                 z3="0.125755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.956805"
                                 y3="1.874943"
                                 z3="1.489371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.441774"
                                 y3="-3.07268"
                                 z3="0.602061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.090221"
                                 y3="-2.865174"
                                 z3="-1.071853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.569378"
                                 y3="2.843459"
                                 z3="-1.08742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.20894"
                                 y3="3.294581"
                                 z3="0.586585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.213922"
                                 y3="-1.457935"
                                 z3="-0.008629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.120616"
                                 y3="2.727043"
                                 z3="-0.013974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.343926"
                                 y3="2.096041"
                                 z3="0.043422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.273119"
                                 y3="0.806949"
                                 z3="-0.020828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C13H16N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.1518999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16N2O/c16-9-14-12-7-10-3-1-5-15-6-2-4-11(8-12)13(10)15/h7-9,14H,1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,5,6,13,14,16,7,8,15,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:32O1NNC3CCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s4;s5;s6;s7s9;s8s10;s7;s8;s3s13s14;s1s3;s5;s5;s6;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s3;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 6.578348 0.000000 2.312912 5.679711 0.000000 5.253514 1.434016 4.253065 0.000000 6.955570 1.496731 6.505993 2.471877 0.000000 7.699811 1.496374 6.485424 2.471307 2.480754 0.000000 4.167365 2.474468 3.755881 1.417885 2.850151 3.765714 0.000000 5.302888 2.474470 3.721762 1.418324 3.767021 2.850142 2.443693 0.000000 6.241372 2.461557 6.239508 2.872667 1.533899 3.811614 2.523366 4.284886 0.000000 7.782026 2.460351 6.199245 2.872623 3.810854 1.533937 4.284579 2.523687 4.906818 0.000000 4.766775 2.939165 4.973188 2.551938 2.513225 4.355381 1.504973 3.838447 1.530604 5.232209 0.000000 6.722029 2.939171 4.920240 2.552714 4.356630 2.513317 3.838828 1.505666 5.233161 1.531110 5.102588 0.000000 2.829433 3.749769 2.484869 2.442686 4.243103 4.903265 1.397692 2.812054 3.794053 5.133669 2.488944 4.316523 0.000000 4.324890 3.748252 2.431675 2.440841 4.902340 4.242682 2.808729 1.397387 5.130589 3.795705 4.312563 2.491561 2.432870 0.000000 2.938783 4.245415 1.436479 2.817470 5.094522 5.096411 2.425097 2.430407 4.933937 4.939845 3.785954 3.793883 1.400580 1.406716 0.000000 1.215528 6.643065 1.404841 5.238103 7.257108 7.604233 4.417525 4.960397 6.744971 7.465332 5.335490 6.253636 3.021350 3.766974 2.537422 0.000000 8.017964 2.120305 7.535182 3.391829 1.111666 2.658207 3.901731 4.579037 2.181338 4.034691 3.482053 4.910648 5.299296 5.812820 6.112284 8.316374 0.000000 7.045149 2.178573 6.653647 2.862801 1.111304 2.809246 3.145117 4.057662 2.186096 4.237228 2.778536 4.629524 4.440975 5.124089 5.283455 7.366471 1.791096 0.000000 8.638635 2.120341 7.519077 3.391841 2.657024 1.111765 4.578505 3.902169 4.035947 2.181350 4.909936 3.482311 5.814308 5.299387 6.114418 8.605727 2.348889 3.082397 0.000000 7.836829 2.178782 6.630071 2.861504 2.811213 1.111278 4.054826 3.144634 4.238190 2.186648 4.627520 2.778258 5.122983 4.439749 5.283791 7.734456 3.087077 2.685646 1.790711 0.000000 6.472432 2.687973 6.414639 3.155981 2.172927 4.050550 2.906549 4.466256 1.110027 4.932369 2.172648 5.361059 4.079914 5.299154 5.139894 6.937186 2.510005 3.100496 4.168135 4.718612 0.000000 6.869100 3.427478 7.128387 3.924899 2.178575 4.637885 3.469082 5.343132 1.104671 5.862779 2.180986 6.264074 4.646623 6.166104 5.878016 7.502817 2.504824 2.534728 4.706006 4.957611 1.774021 0.000000 8.771409 3.426364 7.080114 3.925065 4.637296 2.178676 5.342875 3.469863 5.862810 1.104547 6.263196 2.181691 6.169403 4.649368 5.885102 8.389965 4.705017 4.956837 2.503953 2.536339 5.911526 6.756353 0.000000 7.912327 2.684279 6.377034 3.154217 4.046282 2.172261 4.464696 2.905610 4.929485 1.110116 5.358000 2.173326 5.301433 4.080686 5.144915 7.611778 4.162467 4.714567 2.510170 3.100440 4.704022 5.908752 1.774335 0.000000 4.414045 3.853177 5.023926 3.380985 3.468233 5.323705 2.155631 4.551411 2.171569 6.081536 1.110229 5.898410 2.665886 4.805592 4.035318 5.146208 4.319935 3.831533 5.840817 5.686299 2.426991 2.583697 7.149032 6.067671 0.000000 4.846997 3.551266 5.250793 3.151409 2.902914 4.801340 2.136891 4.357568 2.181085 5.805450 1.111120 5.598441 2.879930 4.758517 4.161152 5.497480 3.883893 2.730801 5.378582 4.825664 3.083393 2.444012 6.770119 6.102940 1.768634 0.000000 7.033271 3.547611 5.193686 3.149351 4.799104 2.898018 4.355108 2.137129 5.802970 2.178963 5.595337 1.110895 4.760664 2.884323 4.169488 6.521817 5.376254 4.823963 3.878803 2.724887 6.102877 6.767199 2.443263 3.082666 6.473004 5.897172 0.000000 6.963161 3.851853 4.960234 3.382082 5.323340 3.466339 4.553309 2.157110 6.081810 2.169309 5.899050 1.109098 4.812589 2.672463 4.048227 6.344074 5.838878 5.687049 4.317986 3.829469 6.069848 7.149207 2.580855 2.425990 6.577774 6.476460 1.770796 0.000000 2.104535 4.633150 2.727566 3.435730 4.879291 5.877932 2.164099 3.907976 4.144561 6.200437 2.678699 5.412184 1.095951 3.425588 2.166629 2.711243 5.931861 5.029149 6.735430 6.074998 4.438931 4.818009 7.245746 6.331548 2.474036 2.901696 5.829163 5.886992 0.000000 4.845578 4.619087 2.644181 3.422047 5.865326 4.866634 3.895410 2.150160 6.186569 4.134439 5.399086 2.669230 3.419612 1.086699 2.170245 4.048032 6.721869 6.065247 5.919699 5.016726 6.318294 7.231961 4.810484 4.428485 5.871721 5.818774 2.898604 2.471761 4.325435 0.000000 3.197049 6.155283 1.020605 4.754144 7.132835 6.778575 4.510644 3.936922 7.012447 6.281396 5.833700 4.891014 3.361328 2.542851 2.086234 2.091709 8.125462 7.286588 7.833800 6.908933 7.152316 7.952938 7.061964 6.468297 5.954010 6.136030 5.096861 4.739210 3.729660 2.311832 0.000000 2.042725 7.657286 2.097320 6.238963 8.331301 8.547892 5.496721 5.815955 7.844130 8.294557 6.439566 7.001503 4.105854 4.521854 3.456376 1.104205 9.387021 8.431048 9.570357 8.660693 8.011270 8.605584 9.168974 8.435221 6.227472 6.584418 7.218362 6.969530 3.806381 4.574941 2.321136 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9180427 0.3764284 0.2719557</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-9.92465 -9.92405 -9.92301 -9.89939 -9.89662 -9.89535 -9.89478 -9.89208 -9.89136 -9.88976 -9.87872 -0.97042 -0.85917 -0.85172 -0.76472 -0.74291 -0.69674 -0.67721 -0.67520 -0.61075 -0.59265 -0.57474 -0.55938 -0.53713 -0.50484 -0.49186 -0.47850 -0.44820 -0.43782 -0.42983 -0.41282 -0.39984 -0.38945 -0.38172 -0.37278 -0.36967 -0.36479 -0.36047 -0.35719 -0.34639 -0.33649 -0.32635 -0.31855 -0.29806 -0.29674 -0.29085 -0.28423 -0.26747 -0.26261 -0.21461 -0.20403 -0.20258 -0.15008</array>
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="192">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="192">1.13244 0.85929 0.97075 0.84306 1.32324 1.07333 1.01614 0.43507 0.19998 0.37732 1.15935 0.83084 0.82598 0.78649 0.92191 0.91568 1.18670 0.04941 0.06116 0.39816 1.15919 0.83110 0.82645 0.74137 0.96927 0.98138 1.15633 0.11362 0.16267 0.49004 1.17430 0.81369 0.75271 0.42668 0.84235 0.94042 0.81755 -0.00146 0.03327 0.20402 1.17434 0.81421 0.73206 0.63244 0.92110 0.78963 0.91627 0.16943 0.04827 0.19295 1.17434 0.81421 0.73195 0.63253 0.86725 0.84458 0.91556 0.15387 0.06301 0.19232 1.17429 0.81384 0.74944 0.38822 0.92786 0.90177 0.78884 -0.24097 -0.12767 0.23125 1.17428 0.81389 0.75000 0.36703 0.92164 0.90237 0.79731 -0.16439 -0.19015 0.21504 1.17425 0.81422 0.72105 0.63394 0.86172 0.89988 0.91114 0.06383 0.16517 0.18551 1.17425 0.81422 0.72123 0.63370 0.88130 0.87901 0.91189 0.12475 0.10261 0.18614 1.17422 0.81418 0.72136 0.64543 0.88983 0.88169 0.92000 0.13804 0.14087 0.21865 1.17422 0.81419 0.72147 0.64494 0.87693 0.89506 0.91851 0.10619 0.17669 0.21997 1.17428 0.81390 0.74258 0.61537 0.94687 0.92635 0.78156 0.12619 0.21775 0.24171 1.17426 0.81399 0.73986 0.59878 0.92612 0.91978 0.81387 0.22681 0.21205 0.27688 1.17433 0.81402 0.76050 0.29579 0.80575 0.95544 0.83176 -0.08402 -0.26620 0.20238 1.17449 0.81428 0.79627 0.36417 0.91560 0.87328 0.74575 0.14431 0.09215 0.16829 0.51452 0.27169 0.51388 0.28343 0.51438 0.27085 0.51389 0.28412 0.51065 0.26766 0.51450 0.28086 0.51464 0.28149 0.51050 0.26695 0.51184 0.25488 0.51102 0.26756 0.51156 0.26953 0.51331 0.26386 0.50416 0.18155 0.52123 0.24829 0.49904 0.20799 0.51645 0.30873</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.7085 2.9895 -0.6021</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0787</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.5563 -84.3773 -97.5395</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.6763 -2.6808 0.2286</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.3986 6.7804 -6.3818 -14.6763 -2.6808 0.2286</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">9.5659 11.4363 -4.4660 -5.8414 65.9767 -1.9207 -4.9049 -2.0082 0.0108 1.3400</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3411.7201 -1512.8642 -160.6094 -269.4054 -32.9029 -34.9791 3.4802 -16.5023 1.1805 -813.7645 -623.8166 -291.8811 -3.2664 -9.0826 12.9758</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="-4.430535"
                                 y3="-0.965075"
                                 z3="0.064964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.274627"
                                 y3="-0.378008"
                                 z3="-0.067695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.233475"
                                 y3="1.076572"
                                 z3="0.035959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.906758"
                                 y3="-0.031648"
                                 z3="-0.069384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.683892"
                                 y3="-1.777124"
                                 z3="-0.279745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.303614"
                                 y3="0.657234"
                                 z3="-0.263517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.105474"
                                 y3="-1.047311"
                                 z3="-0.057773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.504075"
                                 y3="1.344675"
                                 z3="-0.060879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.716414"
                                 y3="-2.744917"
                                 z3="0.426198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.906573"
                                 y3="1.968478"
                                 z3="0.440237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.283535"
                                 y3="-2.52126"
                                 z3="-0.098115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.547813"
                                 y3="2.455395"
                                 z3="-0.102782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.468954"
                                 y3="-0.69616"
                                 z3="-0.020069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.865011"
                                 y3="1.666179"
                                 z3="-0.021839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.865148"
                                 y3="0.663298"
                                 z3="-0.002748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.379281"
                                 y3="0.298316"
                                 z3="0.067245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.708318"
                                 y3="-1.897827"
                                 z3="0.12213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.72685"
                                 y3="-2.024255"
                                 z3="-1.366948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.256535"
                                 y3="0.274466"
                                 z3="0.149947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.474879"
                                 y3="0.857533"
                                 z3="-1.348035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.755589"
                                 y3="-2.561191"
                                 z3="1.516325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.039512"
                                 y3="-3.786873"
                                 z3="0.245746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.690411"
                                 y3="2.729931"
                                 z3="0.271461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.837574"
                                 y3="1.78686"
                                 z3="1.529154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.44178"
                                 y3="-3.115355"
                                 z3="0.487304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.217582"
                                 y3="-2.893465"
                                 z3="-1.141843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.682749"
                                 y3="2.805487"
                                 z3="-1.147644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.192773"
                                 y3="3.329454"
                                 z3="0.47479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.235494"
                                 y3="-1.475033"
                                 z3="-0.002898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.154817"
                                 y3="2.727053"
                                 z3="-0.005599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.386825"
                                 y3="2.088706"
                                 z3="0.044986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.295376"
                                 y3="0.934668"
                                 z3="0.095663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C13H16N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.1518999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16N2O/c16-9-14-12-7-10-3-1-5-15-6-2-4-11(8-12)13(10)15/h7-9,14H,1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,5,6,13,14,16,7,8,15,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:32O1NNC3CCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s4;s5;s6;s7s9;s8s10;s7;s8;s3s13s14;s1s3;s5;s5;s6;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s3;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 6.732121 0.000000 2.366879 5.697871 0.000000 5.419966 1.411040 4.287281 0.000000 7.168914 1.473088 6.577118 2.499829 0.000000 7.909289 1.472714 6.557367 2.501433 2.512054 0.000000 4.327584 2.472437 3.782070 1.433987 2.891793 3.817026 0.000000 5.449877 2.470332 3.748404 1.434047 3.813808 2.889820 2.468432 0.000000 6.409627 2.481490 6.265578 2.874539 1.539803 3.817007 2.536803 4.293224 0.000000 7.910735 2.482609 6.217647 2.873931 3.820667 1.540218 4.291320 2.532241 4.861354 0.000000 4.966967 2.925560 5.033063 2.566593 2.519612 4.387603 1.524953 3.872399 1.542100 5.227609 0.000000 6.889731 2.925348 4.978064 2.568550 4.385910 2.518344 3.873543 1.524744 5.229865 1.542137 5.134736 0.000000 2.974981 3.757378 2.501849 2.467390 4.299075 4.966724 1.408476 2.838928 3.813546 5.143677 2.531461 4.363487 0.000000 4.432154 3.746750 2.441433 2.454392 4.951522 4.295791 2.818016 1.406871 5.130523 3.811791 4.342766 2.539908 2.438318 0.000000 3.039309 4.269224 1.429899 2.858470 5.169734 5.175339 2.454723 2.465942 4.962611 4.966795 3.842830 3.856153 1.416120 1.416477 0.000000 1.264432 6.689552 1.385471 5.298089 7.369957 7.698383 4.482384 4.995842 6.822581 7.484132 5.451532 6.309702 3.076785 3.772144 2.541451 0.000000 8.192327 2.097940 7.552679 3.371653 1.107032 2.615501 3.911618 4.562290 2.185795 3.961351 3.488025 4.865070 5.316801 5.799846 6.135021 8.380651 0.000000 7.375662 2.145389 6.863581 2.994476 1.115764 2.956450 3.269620 4.242197 2.180758 4.386357 2.797631 4.801615 4.602465 5.322601 5.492761 7.612380 1.787909 0.000000 8.775470 2.097868 7.533699 3.370878 2.620470 1.107032 4.562605 3.907781 3.955402 2.185484 4.864396 3.486760 5.809668 5.310048 6.135919 8.636244 2.240575 3.150401 0.000000 8.234928 2.146261 6.853132 3.003470 2.950986 1.116078 4.255835 3.274103 4.383805 2.180616 4.812818 2.795961 5.349667 4.609485 5.510300 8.000222 3.131755 2.977349 1.787429 0.000000 6.551501 2.746782 6.349453 3.103801 2.168497 3.990298 2.869350 4.394274 1.106195 4.795897 2.185168 5.275492 4.029457 5.206165 5.080812 6.921939 2.489374 3.089484 4.020283 4.779978 0.000000 7.060931 3.431309 7.176455 3.934991 2.174962 4.648374 3.492605 5.365107 1.105725 5.823546 2.191683 6.271296 4.683215 6.184144 5.925550 7.610620 2.523626 2.485968 4.628050 5.115752 1.788094 0.000000 8.924431 3.432019 7.122447 3.935888 4.650854 2.175290 5.365137 3.490289 5.821904 1.105756 6.270438 2.192294 6.200172 4.687159 5.933834 8.430562 4.630201 5.120069 2.522809 2.484973 5.769679 6.722712 0.000000 7.908376 2.748361 6.292199 3.096828 3.999714 2.169543 4.383194 2.858138 4.796927 1.106113 5.266025 2.184866 5.206886 4.016128 5.071953 7.512385 4.039162 4.787929 2.490581 3.089987 4.480670 5.774992 1.788437 0.000000 4.551071 3.896147 5.056632 3.411408 3.485549 5.368811 2.164952 4.592060 2.190607 6.087614 1.105326 5.944740 2.676755 4.827154 4.067475 5.228146 4.340396 3.830008 5.803349 5.873033 2.488858 2.581879 7.161631 5.989267 0.000000 5.174946 3.422390 5.390566 3.132911 2.841147 4.785657 2.165146 4.383194 2.174240 5.776862 1.110070 5.608874 2.988466 4.818379 4.276198 5.725427 3.843717 2.665075 5.293170 4.972171 3.088969 2.458254 6.758738 5.991996 1.771472 0.000000 7.284216 3.413393 5.344092 3.132753 4.770310 2.832645 4.385158 2.168941 5.769324 2.172486 5.606563 1.110184 4.844191 3.009409 4.299690 6.671586 5.276023 4.946175 3.835907 2.654507 5.991934 6.747446 2.459730 3.088118 6.499465 5.884284 0.000000 7.087491 3.899997 4.985953 3.416861 5.373072 3.484467 4.596210 2.168086 6.097093 2.188735 5.948596 1.106175 4.851314 2.692137 4.085010 6.356231 5.811782 5.865798 4.338791 3.826367 6.008432 7.170184 2.576619 2.489308 6.648871 6.503016 1.773953 0.000000 2.254521 4.642074 2.740102 3.458544 4.936423 5.941061 2.173233 3.931838 4.173046 6.204433 2.729316 5.456340 1.092942 3.427213 2.170165 2.783075 5.960142 5.175629 6.725366 6.313368 4.406418 4.866427 7.271405 6.222792 2.479590 3.053970 5.914890 5.921511 0.000000 4.936306 4.626699 2.654550 3.444501 5.924395 4.922223 3.917865 2.160080 6.194584 4.155610 5.442628 2.717987 3.437627 1.099866 2.182581 4.037479 6.712370 6.284547 5.943240 5.170234 6.225130 7.259349 4.853143 4.379339 5.906362 5.896164 3.059771 2.470797 4.338824 0.000000 3.227276 6.176521 1.023726 4.789972 7.204422 6.848814 4.540091 3.962813 7.039338 6.306944 5.894387 4.950449 3.382002 2.557838 2.085561 2.047184 8.138762 7.502467 7.856426 7.109097 7.087369 8.000492 7.109833 6.406013 5.995931 6.262774 5.257064 4.764127 3.745409 2.322047 0.000000 2.087562 7.684709 2.067641 6.279130 8.435845 8.610959 5.557596 5.816033 7.925516 8.274024 6.565458 7.012933 4.161070 4.491887 3.442353 1.115788 9.438763 8.674708 9.574854 8.888621 7.997213 8.724452 9.165055 8.302169 6.333520 6.824862 7.330758 6.926386 3.896056 4.512996 2.230906 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9137479 0.3644832 0.2656091</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= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 8256 NPrTT= 42000 LenC2= 7610 LenP2D= 25639.</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= 192 RedAO= T EigKep= 2.95D-04 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32.</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">-688.511348369675</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.469757531590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.041590838085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.692464574549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.222707042959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.685851205515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006613369034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.787928979793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102077774279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.811009041761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023080061968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.811593390686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000584348925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.811847049609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000253658923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.811878053834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031004225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.811879367271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001313437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.811828578217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000050789054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.811828673402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.811828781444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.811828929978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000148534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.811828936046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.811828936402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.811828936467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.811828936470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.811828936488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-688.811828936</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.857769702693e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.781946318652e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.318305354311e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=175378598.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131510 IEndB=      131510 NGot=   402653184 MDV=   230869019</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   230869019 LenY=   230831714</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=  18528 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">1.06560180e+00 1.17616060e+00 -2.36877465e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005597809 -0.069404390 -0.002746638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008041527 -0.001618380 -0.024129981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003864431 -0.005253406 0.000165134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008214170 -0.003108604 0.009527724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002993835 0.002179430 0.013619458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001586444 -0.003568697 0.013805338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000504248 -0.000173659 -0.000451285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000034977 0.004776153 -0.000135339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003680319 -0.006056416 0.003355767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005994364 0.003563842 0.003575635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003387678 -0.011157771 0.000248923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003371166 0.010288911 -0.000580084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004204138 -0.009011210 -0.000596508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000621696 -0.007609312 -0.000324286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019004953 0.009349207 -0.000430314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014720122 0.065057439 0.002599550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002995795 0.001828355 -0.000781280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001539624 0.001414612 -0.002548074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003577826 -0.000014919 -0.000769115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002025226 -0.000446216 -0.002670494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001340425 0.002194142 -0.002649417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000336970 -0.000950400 -0.001564057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000738452 0.000807627 -0.001592106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000074913 -0.002484277 -0.002741949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000634917 0.001696789 -0.001813789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001447009 -0.000588273 0.000534623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001818679 0.000230979 0.000344201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000369492 -0.000827087 -0.001184876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002794154 0.002909510 -0.000078255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002021927 0.007568780 -0.000119556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003576051 0.001499086 -0.000076646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004531551 0.006908157 0.000207695</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069404390</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011106583</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">-688.822026029785</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.822070569826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044540041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.822069655453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000914373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.822022028614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000047626839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.822022226869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000198256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.822022170920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000055950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.822022334894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000163975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.822022340871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.822022340999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.822022341072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.822022341070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.822022341077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-688.822022341</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">6.853698341636e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.764502726446e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.309754096699e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=175378598.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131510 IEndB=      131510 NGot=   402653184 MDV=   230869019</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   230869019 LenY=   230831714</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=  18528 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="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                     <array dataType="xsd:string" dictRef="x:label" size="192">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2180.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-23T19:43:58.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.230611 -0.135672 -0.431430 -0.003531 -0.390707 -0.389621 0.393124 0.412975 -0.430708 -0.429096 -0.544270 -0.548165 -0.586550 -0.702388 0.510241 -0.088591 0.213794 0.202695 0.214768 0.201987 0.221693 0.204637 0.203869 0.222552 0.233280 0.221421 0.218904 0.222827 0.314291 0.230480 0.292978 0.174824</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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">14  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">15  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">16  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  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="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="192">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="192">1.13253 0.85922 0.97365 0.86561 1.31610 1.03654 1.01973 0.45201 0.21966 0.39220 1.15909 0.83117 0.80625 0.72593 0.93641 0.93090 1.22694 0.05653 0.06781 0.42115 1.15918 0.83110 0.82853 0.72886 0.97635 0.98428 1.15253 0.10244 0.16254 0.48060 1.17433 0.81377 0.75139 0.43492 0.83648 0.93973 0.81230 0.00638 -0.01610 0.20594 1.17432 0.81425 0.73228 0.62280 0.91867 0.78404 0.92969 0.15415 0.05582 0.19048 1.17432 0.81425 0.73214 0.62247 0.85604 0.84689 0.92961 0.13773 0.07334 0.18865 1.17431 0.81390 0.74639 0.40425 0.91656 0.88819 0.79833 -0.23459 -0.14353 0.23680 1.17430 0.81395 0.74681 0.38296 0.91215 0.88826 0.80649 -0.15101 -0.20654 0.21997 1.17427 0.81423 0.72148 0.63468 0.86019 0.89981 0.90696 0.06220 0.16807 0.17841 1.17427 0.81423 0.72163 0.63442 0.88245 0.87685 0.90727 0.12022 0.10961 0.17864 1.17424 0.81419 0.72099 0.65554 0.88628 0.87708 0.91775 0.14395 0.14305 0.20983 1.17424 0.81420 0.72106 0.65455 0.87107 0.89239 0.91598 0.11281 0.17842 0.21178 1.17431 0.81393 0.74322 0.62109 0.94056 0.92077 0.77724 0.14357 0.22186 0.24348 1.17430 0.81400 0.73925 0.61444 0.92094 0.91250 0.80763 0.23264 0.20836 0.27973 1.17432 0.81409 0.75783 0.29990 0.80316 0.94658 0.84146 -0.09018 -0.25532 0.20793 1.17453 0.81433 0.79282 0.36959 0.89868 0.87138 0.74196 0.15338 0.08842 0.18251 0.51623 0.27651 0.51309 0.28191 0.51612 0.27473 0.51303 0.28360 0.51236 0.26753 0.51343 0.28221 0.51350 0.28258 0.51226 0.26631 0.51337 0.25015 0.51114 0.27093 0.51138 0.27179 0.51412 0.26127 0.50673 0.18538 0.51620 0.26466 0.49783 0.20566 0.51236 0.32625</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.267253 -0.162174 -0.406405 0.040865 -0.376497 -0.375453 0.399400 0.412650 -0.420298 -0.419590 -0.542913 -0.546506 -0.600027 -0.703796 0.500219 -0.087599 0.207262 0.205003 0.209149 0.203369 0.220111 0.204361 0.203925 0.221423 0.236473 0.217926 0.216828 0.224610 0.307894 0.219142 0.296513 0.161389</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">1.64245558e+00 1.21998713e+00 -1.25258638e-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">4.1747 3.1009 -0.3184</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2101</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.0373 -83.9992 -97.5031</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.4350 -0.8844 0.4823</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.8575 8.1807 -5.3232 -16.4350 -0.8844 0.4823</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">51.1209 11.0049 0.0752 -3.4452 74.5184 -0.9401 -0.8692 -2.1126 0.0392 -1.1857</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3683.4180 -1510.1324 -163.4049 -309.2970 16.9208 -30.7688 3.6170 13.2680 -0.5102 -826.1911 -641.0468 -294.9979 2.3824 0.3305 13.3069</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">-688.8220223</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.934E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.476E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.1244689,6.0821604,-3.9576915,-12.2189844,-0.6575113,0.3585908</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H16N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.6424556 1.2199871 -0.1252586</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="-4.43053528"
                        y3="-0.96507487"
                        z3="0.06496391">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000016708 -0.000166264 -0.000003258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000092533 0.000047418 0.000117104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000016695 -0.000104247 0.000003205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000085835 -0.000042557 -0.000024014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000008075 0.000093833 -0.000072634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000054967 -0.000099805 -0.000054169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000045610 0.000036495 0.000003363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000059141 0.000026358 -0.000001449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000039388 -0.000030805 0.000016957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000011453 0.000033048 0.000009298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000034055 0.000032337 -0.000010891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000010172 -0.000059398 0.000004790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000085362 -0.000054332 0.000013869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000029730 0.000001992 0.000007100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000020907 0.000050458 -0.000015010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000021324 0.000364046 -0.000014543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001332 -0.000005232 0.000008159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000013534 -0.000017987 0.000001820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000015151 0.000007707 0.000012475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000033705 0.000008269 -0.000001034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005325 0.000003833 0.000004650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000019816 0.000000225 0.000003057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000010060 0.000004286 0.000001355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000008242 0.000003075 0.000002101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004405 -0.000004148 0.000015026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002927 0.000005282 0.000004404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000012226 -0.000014649 -0.000001074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000011279 0.000004628 -0.000002838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000022335 0.000015082 -0.000011277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002396 -0.000034058 -0.000008629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000006324 0.000004919 0.000000903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000029732 -0.000109812 -0.000008816</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="2.274627"
                        y3="-0.37800807"
                        z3="-0.06769491"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.23347494"
                        y3="1.07657167"
                        z3="0.03595937"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.90675771"
                        y3="-0.0316479"
                        z3="-0.06938438"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.68389241"
                        y3="-1.77712391"
                        z3="-0.27974513"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.30361413"
                        y3="0.65723353"
                        z3="-0.26351668"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.10547417"
                        y3="-1.04731116"
                        z3="-0.05777268"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.50407468"
                        y3="1.34467479"
                        z3="-0.06087869"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.71641412"
                        y3="-2.74491706"
                        z3="0.42619822"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.90657333"
                        y3="1.96847772"
                        z3="0.44023712"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.28353451"
                        y3="-2.52126002"
                        z3="-0.09811535"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.54781305"
                        y3="2.45539475"
                        z3="-0.10278212"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.46895385"
                        y3="-0.69615987"
                        z3="-0.02006867"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.86501138"
                        y3="1.66617893"
                        z3="-0.0218388"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.86514767"
                        y3="0.66329842"
                        z3="-0.00274759"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.37928059"
                        y3="0.29831628"
                        z3="0.06724495"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.70831791"
                        y3="-1.89782735"
                        z3="0.12213043"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.72684969"
                        y3="-2.02425481"
                        z3="-1.36694801"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.25653495"
                        y3="0.27446633"
                        z3="0.14994688"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.4748785"
                        y3="0.85753315"
                        z3="-1.34803474"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.75558866"
                        y3="-2.56119099"
                        z3="1.51632545"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.03951246"
                        y3="-3.78687302"
                        z3="0.24574626"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.69041064"
                        y3="2.72993054"
                        z3="0.27146057"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.83757391"
                        y3="1.78685955"
                        z3="1.52915401"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.44177993"
                        y3="-3.11535528"
                        z3="0.48730356"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.21758212"
                        y3="-2.89346501"
                        z3="-1.14184335"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.68274901"
                        y3="2.80548675"
                        z3="-1.14764419"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.19277303"
                        y3="3.32945415"
                        z3="0.47478962"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.23549429"
                        y3="-1.47503259"
                        z3="-0.00289829"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.15481682"
                        y3="2.72705296"
                        z3="-0.00559903"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.38682466"
                        y3="2.0887062"
                        z3="0.0449855"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.29537623"
                        y3="0.93466818"
                        z3="0.09566277"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.1518999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H16N2O/c16-9-14-12-7-10-3-1-5-15-6-2-4-11(8-12)13(10)15/h7-9,14H,1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,5,6,13,14,16,7,8,15,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:32O1NNC3CCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s4;s5;s6;s7s9;s8s10;s7;s8;s3s13s14;s1s3;s5;s5;s6;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s3;s16;/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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000293509</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H16N2O)]</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="-4.43053"
                        y3="-0.96508"
                        z3="0.06496"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.27463"
                        y3="-0.37801"
                        z3="-0.0677"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.23348"
                        y3="1.07657"
                        z3="0.03596"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.90676"
                        y3="-0.03165"
                        z3="-0.06938"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.68389"
                        y3="-1.77712"
                        z3="-0.27975"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.30361"
                        y3="0.65723"
                        z3="-0.26352"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.10547"
                        y3="-1.04731"
                        z3="-0.05777"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.50408"
                        y3="1.34468"
                        z3="-0.06088"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.71641"
                        y3="-2.74492"
                        z3="0.4262"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.90657"
                        y3="1.96848"
                        z3="0.44024"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.28354"
                        y3="-2.52126"
                        z3="-0.09812"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.54781"
                        y3="2.4554"
                        z3="-0.10278"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.46895"
                        y3="-0.69616"
                        z3="-0.02007"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.86501"
                        y3="1.66618"
                        z3="-0.02184"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.86515"
                        y3="0.6633"
                        z3="-0.00275"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.37928"
                        y3="0.29832"
                        z3="0.06725"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.70832"
                        y3="-1.89783"
                        z3="0.12213"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.72685"
                        y3="-2.02426"
                        z3="-1.36695"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.25654"
                        y3="0.27447"
                        z3="0.14995"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.47488"
                        y3="0.85753"
                        z3="-1.34804"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.75559"
                        y3="-2.56119"
                        z3="1.51633"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.03951"
                        y3="-3.78687"
                        z3="0.24575"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.69041"
                        y3="2.72993"
                        z3="0.27146"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.83757"
                        y3="1.78686"
                        z3="1.52915"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.44178"
                        y3="-3.11536"
                        z3="0.4873"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.21758"
                        y3="-2.89347"
                        z3="-1.14184"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.68275"
                        y3="2.80549"
                        z3="-1.14764"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.19277"
                        y3="3.32945"
                        z3="0.47479"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.23549"
                        y3="-1.47503"
                        z3="-0.0029"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.15482"
                        y3="2.72705"
                        z3="-0.0056"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.38682"
                        y3="2.08871"
                        z3="0.04499"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.29538"
                        y3="0.93467"
                        z3="0.09566"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
               </bondArray>
               <formula concise="C13H16N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.1518999999999</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/C13H16N2O/c16-9-14-12-7-10-3-1-5-15-6-2-4-11(8-12)13(10)15/h7-9,14H,1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,5,6,13,14,16,7,8,15,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:32O1NNC3CCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s4;s5;s6;s7s9;s8s10;s7;s8;s3s13s14;s1s3;s5;s5;s6;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s3;s16;/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-2538.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=000293509-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=3GB</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">000293509</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000359 0.000056 0.010921 0.002533</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">-4.745760e-07</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">1080.5567697115</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">448</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="-4.430535"
                                 y3="-0.965075"
                                 z3="0.064964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.274627"
                                 y3="-0.378008"
                                 z3="-0.067695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.233475"
                                 y3="1.076572"
                                 z3="0.035959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.906758"
                                 y3="-0.031648"
                                 z3="-0.069384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.683892"
                                 y3="-1.777124"
                                 z3="-0.279745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.303614"
                                 y3="0.657234"
                                 z3="-0.263517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.105474"
                                 y3="-1.047311"
                                 z3="-0.057773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.504075"
                                 y3="1.344675"
                                 z3="-0.060879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.716414"
                                 y3="-2.744917"
                                 z3="0.426198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.906573"
                                 y3="1.968478"
                                 z3="0.440237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.283535"
                                 y3="-2.52126"
                                 z3="-0.098115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.547813"
                                 y3="2.455395"
                                 z3="-0.102782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.468954"
                                 y3="-0.69616"
                                 z3="-0.020069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.865011"
                                 y3="1.666179"
                                 z3="-0.021839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.865148"
                                 y3="0.663298"
                                 z3="-0.002748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.379281"
                                 y3="0.298316"
                                 z3="0.067245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.708318"
                                 y3="-1.897827"
                                 z3="0.12213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.72685"
                                 y3="-2.024255"
                                 z3="-1.366948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.256535"
                                 y3="0.274466"
                                 z3="0.149947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.474879"
                                 y3="0.857533"
                                 z3="-1.348035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.755589"
                                 y3="-2.561191"
                                 z3="1.516325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.039512"
                                 y3="-3.786873"
                                 z3="0.245746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.690411"
                                 y3="2.729931"
                                 z3="0.271461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.837574"
                                 y3="1.78686"
                                 z3="1.529154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.44178"
                                 y3="-3.115355"
                                 z3="0.487304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.217582"
                                 y3="-2.893465"
                                 z3="-1.141843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.682749"
                                 y3="2.805487"
                                 z3="-1.147644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.192773"
                                 y3="3.329454"
                                 z3="0.47479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.235494"
                                 y3="-1.475033"
                                 z3="-0.002898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.154817"
                                 y3="2.727053"
                                 z3="-0.005599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.386825"
                                 y3="2.088706"
                                 z3="0.044986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.295376"
                                 y3="0.934668"
                                 z3="0.095663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C13H16N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.1518999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16N2O/c16-9-14-12-7-10-3-1-5-15-6-2-4-11(8-12)13(10)15/h7-9,14H,1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,5,6,13,14,16,7,8,15,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:32O1NNC3CCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s4;s5;s6;s7s9;s8s10;s7;s8;s3s13s14;s1s3;s5;s5;s6;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s3;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 6.732120 0.000000 2.366879 5.697871 0.000000 5.419966 1.411040 4.287281 0.000000 7.168913 1.473088 6.577118 2.499829 0.000000 7.909289 1.472714 6.557367 2.501433 2.512054 0.000000 4.327584 2.472437 3.782070 1.433987 2.891792 3.817026 0.000000 5.449877 2.470331 3.748405 1.434047 3.813808 2.889819 2.468432 0.000000 6.409626 2.481490 6.265578 2.874539 1.539803 3.817007 2.536803 4.293224 0.000000 7.910734 2.482609 6.217646 2.873931 3.820667 1.540218 4.291320 2.532241 4.861355 0.000000 4.966967 2.925560 5.033064 2.566593 2.519611 4.387603 1.524953 3.872399 1.542099 5.227609 0.000000 6.889731 2.925348 4.978064 2.568550 4.385910 2.518344 3.873543 1.524744 5.229865 1.542137 5.134736 0.000000 2.974980 3.757378 2.501850 2.467390 4.299075 4.966724 1.408477 2.838929 3.813545 5.143677 2.531462 4.363488 0.000000 4.432155 3.746749 2.441434 2.454392 4.951521 4.295790 2.818016 1.406871 5.130522 3.811790 4.342767 2.539908 2.438318 0.000000 3.039308 4.269224 1.429899 2.858470 5.169734 5.175339 2.454723 2.465942 4.962611 4.966795 3.842830 3.856154 1.416120 1.416478 0.000000 1.264432 6.689553 1.385472 5.298089 7.369957 7.698383 4.482384 4.995843 6.822581 7.484132 5.451532 6.309702 3.076786 3.772145 2.541451 0.000000 8.192327 2.097940 7.552679 3.371652 1.107033 2.615501 3.911618 4.562289 2.185795 3.961351 3.488025 4.865070 5.316801 5.799845 6.135021 8.380651 0.000000 7.375662 2.145389 6.863581 2.994477 1.115764 2.956451 3.269620 4.242197 2.180758 4.386358 2.797631 4.801615 4.602466 5.322602 5.492761 7.612381 1.787908 0.000000 8.775470 2.097868 7.533699 3.370878 2.620470 1.107033 4.562605 3.907781 3.955402 2.185484 4.864396 3.486760 5.809668 5.310048 6.135920 8.636245 2.240574 3.150401 0.000000 8.234928 2.146261 6.853133 3.003471 2.950987 1.116078 4.255835 3.274104 4.383805 2.180616 4.812818 2.795962 5.349667 4.609485 5.510301 8.000223 3.131755 2.977349 1.787429 0.000000 6.551501 2.746781 6.349454 3.103800 2.168496 3.990298 2.869351 4.394275 1.106195 4.795897 2.185167 5.275492 4.029457 5.206165 5.080812 6.921939 2.489374 3.089484 4.020282 4.779978 0.000000 7.060930 3.431310 7.176455 3.934991 2.174961 4.648375 3.492605 5.365107 1.105725 5.823546 2.191682 6.271296 4.683215 6.184144 5.925550 7.610620 2.523626 2.485968 4.628050 5.115752 1.788094 0.000000 8.924431 3.432019 7.122447 3.935888 4.650855 2.175290 5.365137 3.490290 5.821904 1.105757 6.270438 2.192294 6.200172 4.687159 5.933835 8.430563 4.630201 5.120070 2.522810 2.484974 5.769679 6.722712 0.000000 7.908376 2.748361 6.292200 3.096828 3.999714 2.169543 4.383195 2.858138 4.796928 1.106113 5.266025 2.184866 5.206886 4.016127 5.071953 7.512386 4.039162 4.787929 2.490582 3.089988 4.480670 5.774993 1.788437 0.000000 4.551070 3.896147 5.056632 3.411408 3.485549 5.368811 2.164952 4.592060 2.190607 6.087614 1.105326 5.944740 2.676755 4.827154 4.067474 5.228146 4.340396 3.830009 5.803349 5.873034 2.488858 2.581879 7.161631 5.989268 0.000000 5.174946 3.422390 5.390566 3.132911 2.841147 4.785657 2.165146 4.383194 2.174239 5.776862 1.110070 5.608874 2.988466 4.818378 4.276197 5.725427 3.843717 2.665075 5.293170 4.972171 3.088969 2.458253 6.758739 5.991997 1.771472 0.000000 7.284216 3.413393 5.344092 3.132753 4.770310 2.832644 4.385158 2.168940 5.769324 2.172486 5.606563 1.110184 4.844191 3.009409 4.299690 6.671587 5.276023 4.946175 3.835907 2.654508 5.991934 6.747446 2.459731 3.088117 6.499465 5.884284 0.000000 7.087491 3.899996 4.985952 3.416861 5.373072 3.484466 4.596209 2.168085 6.097093 2.188735 5.948595 1.106174 4.851314 2.692137 4.085011 6.356231 5.811781 5.865798 4.338792 3.826368 6.008432 7.170184 2.576619 2.489307 6.648871 6.503016 1.773953 0.000000 2.254522 4.642074 2.740103 3.458544 4.936422 5.941061 2.173233 3.931838 4.173045 6.204433 2.729316 5.456341 1.092942 3.427214 2.170165 2.783076 5.960142 5.175629 6.725366 6.313368 4.406418 4.866426 7.271406 6.222793 2.479590 3.053969 5.914890 5.921511 0.000000 4.936306 4.626699 2.654550 3.444502 5.924395 4.922223 3.917865 2.160080 6.194584 4.155610 5.442629 2.717987 3.437627 1.099866 2.182582 4.037479 6.712370 6.284548 5.943241 5.170234 6.225130 7.259349 4.853144 4.379340 5.906362 5.896164 3.059771 2.470797 4.338824 0.000000 3.227276 6.176521 1.023725 4.789973 7.204422 6.848815 4.540091 3.962814 7.039338 6.306944 5.894388 4.950449 3.382002 2.557839 2.085562 2.047184 8.138762 7.502468 7.856426 7.109098 7.087369 8.000492 7.109833 6.406013 5.995931 6.262774 5.257064 4.764127 3.745409 2.322048 0.000000 2.087562 7.684709 2.067640 6.279130 8.435844 8.610959 5.557595 5.816033 7.925516 8.274023 6.565458 7.012933 4.161069 4.491887 3.442352 1.115787 9.438762 8.674708 9.574853 8.888621 7.997213 8.724452 9.165055 8.302169 6.333519 6.824861 7.330757 6.926385 3.896056 4.512995 2.230905 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H16N2O</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="4.445909"
                                 y3="1.035507"
                                 z3="0.028104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.247786"
                                 y3="0.321297"
                                 z3="-0.048064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.28762"
                                 y3="-1.028486"
                                 z3="0.007686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.873652"
                                 y3="0.000976"
                                 z3="-0.061637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.685327"
                                 y3="1.712518"
                                 z3="-0.255547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.258563"
                                 y3="-0.733179"
                                 z3="-0.235941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.119178"
                                 y3="1.035671"
                                 z3="-0.057836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.444856"
                                 y3="-1.367457"
                                 z3="-0.057617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.730426"
                                 y3="2.698077"
                                 z3="0.442903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.830729"
                                 y3="-2.037077"
                                 z3="0.4634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.298071"
                                 y3="2.501991"
                                 z3="-0.093732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.467638"
                                 y3="-2.497771"
                                 z3="-0.091515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.48935"
                                 y3="0.710453"
                                 z3="-0.031984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.93037"
                                 y3="-1.662928"
                                 z3="-0.030454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.911414"
                                 y3="-0.641247"
                                 z3="-0.01908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.418669"
                                 y3="-0.22863"
                                 z3="0.029842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.708404"
                                 y3="1.8135"
                                 z3="0.155106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.742214"
                                 y3="1.959455"
                                 z3="-1.342155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.215027"
                                 y3="-0.368829"
                                 z3="0.185896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.435212"
                                 y3="-0.936029"
                                 z3="-1.319121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.756833"
                                 y3="2.512972"
                                 z3="1.533181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.07477"
                                 y3="3.733819"
                                 z3="0.266008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.601378"
                                 y3="-2.813174"
                                 z3="0.300698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.755932"
                                 y3="-1.854849"
                                 z3="1.551832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.420788"
                                 y3="3.109394"
                                 z3="0.485966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.248075"
                                 y3="2.876021"
                                 z3="-1.137694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.604786"
                                 y3="-2.849722"
                                 z3="-1.135464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.091169"
                                 y3="-3.365284"
                                 z3="0.482345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.241084"
                                 y3="1.503731"
                                 z3="-0.02072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.240391"
                                 y3="-2.718117"
                                 z3="-0.017496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.460228"
                                 y3="-2.03753"
                                 z3="0.014627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.346888"
                                 y3="-0.847488"
                                 z3="0.049987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C13H16N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.1518999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16N2O/c16-9-14-12-7-10-3-1-5-15-6-2-4-11(8-12)13(10)15/h7-9,14H,1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,5,6,13,14,16,7,8,15,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:32O1NNC3CCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s4;s5;s6;s7s9;s8s10;s7;s8;s3s13s14;s1s3;s5;s5;s6;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s3;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9137479 0.3644832 0.2656091</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= 8256 NPrTT= 42000 LenC2= 7610 LenP2D= 25639.</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= 192 RedAO= T EigKep= 2.95D-04 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32.</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">-688.525935155574</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.417731820910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.108203334664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.687505478122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.269773657212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.686226437239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001279040883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.771704637112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085478199873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.821063389139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049358752028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.821535130828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000471741689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.821995525557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000460394729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.822041219880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045694323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.822043221519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002001640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.822013273466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000029948054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.822013094720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000178746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.822013453575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000358856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.822013578022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.822013605118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.822013605477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.822013605531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.822013605542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.822013605561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-688.822013606</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.853698721284e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.764502772667e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.309754117221e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=175378918.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131830 IEndB=      131830 NGot=   402653184 MDV=   230868699</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   230868699 LenY=   230831394</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=  18528 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 402652668 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=175256527.</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= 18528 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 7.85D-15 1.01D-09 XBig12= 6.31D+02 2.06D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 7.85D-15 1.01D-09 XBig12= 1.84D+02 3.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 7.85D-15 1.01D-09 XBig12= 6.12D-01 7.09D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 7.85D-15 1.01D-09 XBig12= 2.71D-04 1.20D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 4 Test12= 7.85D-15 1.01D-09 XBig12= 3.20D-08 1.85D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 7.85D-15 1.01D-09 XBig12= 3.96D-12 2.74D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.85D-15 1.01D-09 XBig12= 1.39D-15 3.04D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 450 with 99 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 165.14 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">239.134 -0.719 169.058 3.240 -0.525 87.234</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">442.744 11.373 326.181 8.055 -1.077 146.077</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">PT1913S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-23T19:52:05.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-18.73068 -14.03788 -14.00814 -9.98918 -9.93429 -9.93227 -9.93177 -9.92979 -9.90206 -9.90113 -9.90085 -9.89794 -9.89680 -9.89607 -9.89342 -9.88366 -0.93801 -0.86526 -0.85452 -0.76149 -0.74307 -0.69790 -0.68042 -0.67599 -0.61366 -0.59925 -0.57580 -0.56140 -0.53836 -0.50778 -0.49357 -0.47481 -0.45194 -0.44004 -0.43064 -0.41348 -0.40105 -0.39853 -0.37980 -0.36918 -0.36629 -0.36486 -0.36101 -0.35757 -0.34292 -0.33746 -0.32894 -0.31947 -0.30170 -0.29483 -0.29345 -0.28774 -0.27190 -0.26474 -0.21497 -0.20319 -0.19611 -0.14476</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="134">-0.03592 -0.02574 0.01449 0.05320 0.08150 0.08694 0.09142 0.09446 0.10693 0.10741 0.11529 0.12293 0.13125 0.13803 0.15110 0.15432 0.15861 0.16179 0.17010 0.17530 0.17900 0.18370 0.18879 0.19130 0.19765 0.20621 0.22025 0.22962 0.23676 0.24198 0.24949 0.25376 0.26074 0.26392 0.26806 0.27843 0.27939 0.28468 0.29427 0.30813 0.31295 0.31850 0.33015 0.33241 0.34087 0.34410 0.36045 0.37291 0.37801 0.38423 0.39482 0.40286 0.40743 0.42393 0.42683 0.43217 0.43813 0.44582 0.44985 0.45942 0.48160 0.48934 0.49762 0.51762 0.52365 0.53180 0.54727 0.56417 0.56672 0.58064 0.60857 0.61457 0.63147 0.64799 0.65430 0.67227 0.72917 0.74475 0.74993 0.76184 0.77729 0.78539 0.81431 0.84601 0.86039 0.87273 0.90270 0.91542 0.92433 0.94617 0.95592 0.96803 0.98386 0.99403 1.02445 1.05788 1.06747 1.09372 1.10268 1.11114 1.12615 1.13618 1.14862 1.15014 1.17348 1.18908 1.21453 1.22928 1.24332 1.31042 1.33007 1.35268 1.38586 1.40728 1.45112 1.46915 1.58158 1.65981 22.32671 22.42185 22.51546 22.55603 22.60088 22.61004 22.62176 22.65173 22.67867 22.68723 22.73630 22.76961 22.82365 31.48587 31.57998 41.52537</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.267247 -0.162114 -0.406378 0.040801 -0.376485 -0.375524 0.399420 0.412672 -0.420322 -0.419498 -0.542858 -0.546581 -0.600025 -0.703802 0.500171 -0.087599 0.207259 0.205000 0.209153 0.203387 0.220114 0.204357 0.203915 0.221409 0.236463 0.217916 0.216846 0.224617 0.307894 0.219146 0.296506 0.161388</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.267247 -0.162114 -0.109872 0.040801 0.035774 0.037016 0.399420 0.412672 0.004149 0.005826 -0.088479 -0.105118 -0.292131 -0.484657 0.500171 0.073789</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">-1.62001072e+00 -1.25091911e+00 -1.12248274e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.39134211e+02 -7.18766181e-01 1.69057507e+02 3.23991913e+00 -5.24651283e-01 8.72341150e+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">-6.1229 -0.0010 -0.0010 -0.0007 7.1281 13.5358 47.4200 75.4008 81.9377</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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