<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000183345</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="3.71506"
                        y3="-0.12308"
                        z3="-1.14678"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.62316"
                        y3="0.73232"
                        z3="0.95003"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.01576"
                        y3="-2.56283"
                        z3="-0.49449"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.67091"
                        y3="0.67803"
                        z3="0.72429"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.81607"
                        y3="-1.29232"
                        z3="-0.95947"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.76848"
                        y3="0.44201"
                        z3="0.97749"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.57592"
                        y3="0.32637"
                        z3="-0.32703"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.29464"
                        y3="1.15461"
                        z3="-0.4305"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.71844"
                        y3="-0.2156"
                        z3="-0.20449"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.47138"
                        y3="-0.3967"
                        z3="0.30825"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.09854"
                        y3="2.00732"
                        z3="0.41721"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.31738"
                        y3="2.24589"
                        z3="-0.09562"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.05095"
                        y3="0.35227"
                        z3="-0.04462"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.48851"
                        y3="-1.43026"
                        z3="-0.54453"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.17773"
                        y3="-0.19908"
                        z3="-1.09535"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.60143"
                        y3="-1.39711"
                        z3="-0.27357"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.1736"
                        y3="1.27173"
                        z3="1.6070"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.88549"
                        y3="-0.48525"
                        z3="1.58585"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.30385"
                        y3="-0.59572"
                        z3="-0.88832"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.32379"
                        y3="1.15518"
                        z3="-1.02681"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.20698"
                        y3="1.28802"
                        z3="0.19322"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.61448"
                        y3="1.26131"
                        z3="-1.49093"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.05949"
                        y3="-1.40749"
                        z3="0.46049"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.38777"
                        y3="2.7967"
                        z3="0.67053"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.66202"
                        y3="3.25904"
                        z3="-0.28548"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.41374"
                        y3="-0.29938"
                        z3="-2.17089"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.56356"
                        y3="0.75383"
                        z3="-0.69214"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.35154"
                        y3="-2.12259"
                        z3="-1.16088"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.31683"
                        y3="-0.42657"
                        z3="-0.95177"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.68185"
                        y3="-1.57125"
                        z3="-0.34561"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.36166"
                        y3="-1.25603"
                        z3="0.79134"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.09368"
                        y3="-2.31348"
                        z3="-0.60199"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
               </bondArray>
               <formula concise="C 11 H 16 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.12929999999994</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/C11H16N2O3/c1-2-16-10(14)5-7-13-6-3-4-9(8-13)11(12)15/h3,6,8H,2,4-5,7,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,12,8,7,11,6,10,9,13,14,5,4,2,3,1/CRV:3.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:32OO1O1NNCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;;s8;s4s9;s4;s8s11;s1s2s7;s3s5s9;s1;s15;s6;s6;s7;s7;s8;s8;s10;s11;s12;s15;s15;s5;s5;s16;s16;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-20117.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=000183345.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">000183345</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 16 16 14 14 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 15.9949146 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 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 0 0 2 2 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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 11 11 12 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">13 15 13 14 6 10 11 14 28 29 7 17 18 13 19 20 9 12 21 22 10 14 23 12 24 25 16 26 27 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.3718 1.4655 1.2088 1.2283 1.4804 1.4032 1.4298 1.3977 1.0083 1.0002 1.5385 1.1175 1.1152 1.502 1.1132 1.1136 1.5035 1.5027 1.1132 1.1127 1.3605 1.4778 1.1021 1.3437 1.092 1.0869 1.5133 1.1057 1.1043 1.0967 1.1007 1.0979</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">13 6 6 10 14 14 28 4 4 4 7 7 17 6 6 6 13 13 19 9 9 9 12 12 21 8 8 10 4 4 9 4 4 12 8 8 11 1 1 2 3 3 5 1 1 1 16 16 26 15 15 15 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">15 10 11 11 28 29 29 7 17 18 17 18 18 13 19 20 19 20 20 12 21 22 21 22 22 10 14 14 9 23 23 12 24 24 11 25 25 2 7 7 5 9 9 16 26 27 26 27 27 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">118.2257 118.8985 118.4093 118.5424 118.845 123.9648 116.6427 112.1621 109.2959 109.1407 110.0708 110.1808 105.7844 110.7722 111.1921 110.9793 110.4311 109.1262 104.1401 112.2776 109.8211 109.9253 108.7298 109.2489 106.672 121.9557 120.981 117.0614 122.1883 116.6368 121.1146 121.2218 115.3138 123.4085 123.0953 115.5825 121.3193 122.7448 108.5644 128.6817 117.9471 123.2251 118.8235 109.849 100.5797 108.4679 113.3685 112.7698 111.0309 111.4599 111.2805 111.6442 107.3673 107.6631 107.1971</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">15 15 13 13 13 10 10 10 11 11 11 6 6 11 11 6 6 10 10 28 28 29 29 4 4 4 17 17 17 18 18 18 6 6 19 19 20 20 12 12 21 21 22 22 9 9 21 21 22 22 8 8 14 14 8 8 10 10 4 4 24 24 1 1 1 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">13 13 15 15 15 6 6 6 6 6 6 10 10 10 10 11 11 11 11 14 14 14 14 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 14 14 14 14 12 12 12 12 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">2 7 16 26 27 7 17 18 7 17 18 9 23 9 23 12 24 12 24 3 9 3 9 13 19 20 13 19 20 13 19 20 1 2 1 2 1 2 10 14 10 14 10 14 11 25 11 25 11 25 4 23 4 23 3 5 3 5 8 25 8 25 30 31 32 30 31 32 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">1.4713 -179.5421 76.9579 -163.2791 -46.7099 76.3112 -161.3298 -46.0785 -80.4798 41.8792 157.1306 -166.185 16.6117 -9.425 173.3717 165.7127 -16.9191 8.8382 -173.7936 2.8226 -177.9085 174.0396 -6.6915 169.1415 -67.6634 47.7587 47.2238 170.419 -74.159 -69.0615 54.1337 169.5558 163.1869 -17.905 39.5533 -141.5386 -74.3447 104.5634 2.949 -176.5421 -118.1503 62.3587 124.7825 -54.7086 -3.4742 177.1418 118.25 -61.134 -125.6926 54.9234 3.4282 -179.4919 -177.0617 0.0182 173.033 -6.195 -6.4821 174.2899 -2.2983 177.0514 -179.4481 -0.0984 171.1245 -69.0532 50.6773 59.494 179.3162 -60.9532 -67.7597 52.0625 171.7931</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">168</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= 7146 LenP2D= 23159.</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= 1.31D-03 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 14 out of a maximum of 168</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">0.00023 0.00186 0.00258 0.00503 0.00626 0.00659 0.00935 0.01036 0.01287 0.01462 0.01677 0.01732 0.01804 0.01891 0.02159 0.02184 0.02246 0.03778 0.04078 0.04587 0.04653 0.05033 0.05184 0.05201 0.05383 0.05640 0.05726 0.05848 0.06811 0.09257 0.09369 0.09795 0.11017 0.11677 0.12754 0.12993 0.13802 0.14229 0.15977 0.16000 0.16001 0.16007 0.16086 0.16145 0.16316 0.21838 0.21963 0.22094 0.22831 0.23056 0.23781 0.24419 0.24737 0.25015 0.25173 0.25691 0.26081 0.27720 0.29096 0.30980 0.31510 0.31642 0.31889 0.32069 0.32225 0.32249 0.32266 0.32303 0.32853 0.33112 0.33321 0.33503 0.33741 0.34006 0.34138 0.34573 0.34760 0.35186 0.35956 0.37005 0.39861 0.43788 0.45485 0.46657 0.48000 0.50604 0.54466 0.55805 0.81918 0.98733</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.44865994D-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">0.00153142 0.00000125 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001063 0.00001062 0.00001062</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="158">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="158">2.63210 2.83492 2.37156 2.41485 2.78189 2.62768 2.67399 2.63581 1.92492 1.92233 2.93069 2.08613 2.08722 2.87156 2.08438 2.09393 2.89582 2.88030 2.10677 2.10689 2.59729 2.80852 2.06986 2.57284 2.06792 2.06922 2.89254 2.08150 2.08650 2.08973 2.08397 2.08534 2.03686 2.11133 2.10176 2.06211 2.05047 2.14921 2.08349 1.96166 1.91110 1.89857 1.90679 1.91593 1.86741 1.94457 1.94742 1.90666 1.91488 1.88445 1.86297 1.93178 1.93128 1.93395 1.91101 1.91430 1.83934 2.12428 2.12632 2.03259 2.16031 2.04918 2.07363 2.13908 2.01235 2.13159 2.14860 2.06712 2.06741 2.15891 1.93542 2.18878 2.09907 2.16232 2.02180 1.93005 1.80472 1.89351 1.95830 1.94485 1.92669 1.91359 1.93469 1.93610 1.88713 1.88826 1.90280 0.00031 3.12882 1.51114 -2.67252 -0.62670 1.50653 -2.65408 -0.61887 -1.49710 0.62548 2.66069 -3.02963 0.12376 -0.02295 3.13044 3.02855 -0.13205 0.02110 -3.13950 0.00182 3.14101 3.13706 -0.00694 3.02398 -1.11228 0.94345 0.89895 3.04588 -1.18159 -1.14372 1.00321 3.05894 2.66466 -0.49029 0.49924 -2.65572 -1.52482 1.60341 0.00121 3.13926 -2.12052 1.01753 2.12892 -1.01621 -0.00272 -3.13162 2.13091 -0.99799 -2.14193 1.01236 0.01193 3.14156 -3.12630 0.00333 3.14129 0.00219 -0.00367 3.14042 -0.00849 3.12041 -3.12979 -0.00089 3.05376 -1.14726 0.96932 1.04873 3.13090 -1.03571 -1.12188 0.96028 3.07686</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="158">0.00019 -0.00004 0.00002 -0.00020 0.00006 0.00005 0.00005 0.00008 0.00003 0.00001 -0.00003 -0.00003 0.00000 0.00008 -0.00003 0.00003 0.00001 0.00005 0.00001 0.00001 0.00001 0.00009 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00002 0.00004 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00001 0.00001 0.00006 -0.00006 -0.00011 0.00007 0.00002 0.00000 0.00003 -0.00002 0.00002 -0.00005 0.00003 0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00006 -0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="158">0.00000 -0.00005 0.00008 0.00027 0.00036 0.00000 -0.00009 -0.00026 -0.00003 -0.00004 -0.00026 -0.00008 0.00002 -0.00007 0.00015 -0.00001 0.00008 0.00006 -0.00006 -0.00009 0.00008 -0.00001 0.00002 0.00002 0.00005 -0.00002 0.00043 -0.00015 0.00006 -0.00002 -0.00022 -0.00004 -0.00025 0.00003 0.00003 0.00002 0.00004 -0.00023 0.00019 0.00036 -0.00026 0.00025 0.00015 -0.00020 -0.00033 0.00013 -0.00038 0.00102 -0.00050 0.00029 -0.00060 -0.00003 -0.00015 0.00004 0.00009 -0.00010 0.00016 -0.00012 0.00008 0.00003 -0.00002 0.00032 -0.00031 0.00002 0.00022 -0.00024 -0.00011 0.00041 -0.00030 -0.00005 0.00000 0.00007 -0.00028 -0.00005 0.00033 0.00025 -0.00062 -0.00010 0.00004 0.00009 0.00031 0.00002 -0.00052 0.00026 0.00015 -0.00012 0.00021 0.00119 0.00290 -0.00320 -0.00339 -0.00340 -0.00048 -0.00024 -0.00063 -0.00122 -0.00098 -0.00137 -0.00032 -0.00008 0.00040 0.00065 0.00028 0.00051 -0.00044 -0.00021 0.00041 0.00011 -0.00045 -0.00076 0.00092 0.00009 -0.00024 0.00091 0.00008 -0.00025 0.00134 0.00051 0.00018 0.00984 0.01159 0.01060 0.01234 0.01141 0.01315 0.00022 -0.00003 0.00023 -0.00002 0.00010 -0.00014 -0.00027 -0.00024 -0.00041 -0.00038 -0.00023 -0.00020 -0.00031 -0.00056 -0.00008 -0.00032 0.00028 0.00060 0.00004 0.00036 0.00040 0.00037 0.00015 0.00012 0.00078 0.00065 0.00074 0.00137 0.00125 0.00133 0.00087 0.00075 0.00084</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="158">0.00010 -0.00005 -0.00024 -0.00055 -0.00033 0.00008 0.00023 0.00046 0.00006 0.00006 0.00020 0.00005 0.00001 0.00019 -0.00015 0.00003 -0.00012 0.00002 0.00005 0.00011 -0.00007 0.00014 -0.00005 -0.00007 -0.00005 0.00002 -0.00048 0.00016 -0.00005 0.00000 0.00028 0.00007 0.00051 0.00011 -0.00003 0.00003 -0.00006 0.00042 -0.00035 -0.00035 0.00031 -0.00020 -0.00009 0.00022 0.00014 0.00005 0.00038 -0.00102 0.00051 -0.00035 0.00041 0.00008 0.00027 -0.00008 -0.00016 0.00007 -0.00019 -0.00003 0.00007 -0.00004 0.00000 -0.00050 0.00050 -0.00014 -0.00028 0.00042 0.00004 -0.00061 0.00056 0.00018 -0.00019 -0.00001 0.00031 0.00019 -0.00050 -0.00049 0.00074 0.00013 0.00004 0.00006 -0.00044 0.00027 0.00053 -0.00020 -0.00029 0.00013 -0.00045 -0.00153 -0.00317 0.00464 0.00487 0.00479 0.00115 0.00102 0.00124 0.00022 0.00008 0.00031 -0.00134 -0.00185 -0.00043 -0.00094 0.00129 0.00145 0.00037 0.00053 -0.00054 -0.00033 0.00123 0.00143 -0.00217 -0.00120 -0.00111 -0.00226 -0.00129 -0.00121 -0.00251 -0.00153 -0.00145 -0.01045 -0.01212 -0.01133 -0.01301 -0.01190 -0.01357 -0.00005 0.00046 -0.00008 0.00042 0.00004 0.00055 0.00001 -0.00017 0.00029 0.00012 0.00001 -0.00017 0.00027 0.00078 -0.00021 0.00030 -0.00123 -0.00145 -0.00075 -0.00096 -0.00017 -0.00001 -0.00033 -0.00016 -0.00014 0.00000 -0.00035 -0.00077 -0.00063 -0.00098 -0.00026 -0.00012 -0.00047</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="158">0.00010 -0.00010 -0.00016 -0.00028 0.00003 0.00008 0.00013 0.00020 0.00004 0.00001 -0.00006 -0.00002 0.00003 0.00012 0.00000 0.00002 -0.00003 0.00009 -0.00001 0.00002 0.00001 0.00013 -0.00003 -0.00005 -0.00001 0.00000 -0.00005 0.00002 0.00001 -0.00002 0.00006 0.00003 0.00027 0.00013 -0.00001 0.00007 -0.00001 0.00018 -0.00017 0.00000 0.00005 0.00005 0.00006 0.00002 -0.00019 0.00019 0.00000 0.00001 0.00001 -0.00003 -0.00020 0.00012 0.00010 -0.00007 -0.00009 -0.00004 -0.00003 -0.00010 0.00013 -0.00003 0.00001 -0.00019 0.00018 -0.00009 -0.00007 0.00017 -0.00001 -0.00022 0.00024 0.00013 -0.00019 0.00006 0.00003 0.00015 -0.00017 -0.00024 0.00011 0.00003 0.00007 0.00015 -0.00014 0.00029 0.00001 0.00006 -0.00014 0.00002 -0.00024 -0.00034 -0.00027 0.00145 0.00148 0.00140 0.00067 0.00079 0.00061 -0.00100 -0.00089 -0.00107 -0.00167 -0.00193 -0.00003 -0.00029 0.00157 0.00195 -0.00006 0.00032 -0.00013 -0.00023 0.00077 0.00067 -0.00126 -0.00111 -0.00134 -0.00136 -0.00121 -0.00145 -0.00118 -0.00103 -0.00126 -0.00060 -0.00053 -0.00074 -0.00067 -0.00049 -0.00042 0.00017 0.00043 0.00014 0.00040 0.00015 0.00041 -0.00026 -0.00040 -0.00012 -0.00026 -0.00023 -0.00037 -0.00004 0.00022 -0.00028 -0.00002 -0.00095 -0.00085 -0.00071 -0.00060 0.00022 0.00036 -0.00018 -0.00004 0.00064 0.00065 0.00039 0.00060 0.00061 0.00036 0.00061 0.00062 0.00037</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="158">2.63220 2.83482 2.37140 2.41457 2.78192 2.62776 2.67411 2.63602 1.92495 1.92235 2.93063 2.08611 2.08725 2.87167 2.08438 2.09394 2.89579 2.88039 2.10676 2.10691 2.59730 2.80864 2.06984 2.57279 2.06791 2.06921 2.89249 2.08152 2.08651 2.08971 2.08403 2.08537 2.03713 2.11146 2.10175 2.06218 2.05045 2.14939 2.08333 1.96167 1.91115 1.89862 1.90685 1.91594 1.86721 1.94475 1.94742 1.90667 1.91490 1.88442 1.86278 1.93190 1.93138 1.93389 1.91091 1.91425 1.83931 2.12418 2.12644 2.03256 2.16032 2.04899 2.07381 2.13899 2.01228 2.13176 2.14858 2.06690 2.06764 2.15904 1.93523 2.18883 2.09909 2.16246 2.02162 1.92981 1.80484 1.89354 1.95837 1.94500 1.92655 1.91388 1.93470 1.93616 1.88699 1.88828 1.90257 -0.00003 3.12855 1.51259 -2.67104 -0.62530 1.50721 -2.65329 -0.61826 -1.49810 0.62459 2.65962 -3.03130 0.12183 -0.02298 3.13015 3.03012 -0.13009 0.02104 -3.13918 0.00169 3.14079 3.13783 -0.00626 3.02272 -1.11339 0.94210 0.89758 3.04466 -1.18303 -1.14489 1.00219 3.05768 2.66406 -0.49082 0.49850 -2.65638 -1.52531 1.60299 0.00138 3.13969 -2.12038 1.01792 2.12907 -1.01580 -0.00298 -3.13203 2.13079 -0.99825 -2.14216 1.01198 0.01189 -3.14140 -3.12658 0.00331 3.14034 0.00134 -0.00438 3.13981 -0.00826 3.12077 -3.12997 -0.00093 3.05439 -1.14661 0.96971 1.04933 3.13151 -1.03535 -1.12127 0.96091 3.07723</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">0.000203 0.000033 0.004969 0.001531</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">-3.686232e-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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 11 11 12 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">13 15 13 14 6 10 11 14 28 29 7 17 18 13 19 20 9 12 21 22 10 14 23 12 24 25 16 26 27 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.3928 1.5002 1.255 1.2779 1.4721 1.3905 1.415 1.3948 1.0186 1.0173 1.5509 1.1039 1.1045 1.5196 1.103 1.1081 1.5324 1.5242 1.1149 1.1149 1.3744 1.4862 1.0953 1.3615 1.0943 1.095 1.5307 1.1015 1.1041 1.1058 1.1028 1.1035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">13 6 6 10 14 14 28 4 4 4 7 7 17 6 6 6 13 13 19 9 9 9 12 12 21 8 8 10 4 4 9 4 4 12 8 8 11 1 1 2 3 3 5 1 1 1 16 16 26 15 15 15 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">15 10 11 11 28 29 29 7 17 18 17 18 18 13 19 20 19 20 20 12 21 22 21 22 22 10 14 14 9 23 23 12 24 24 11 25 25 2 7 7 5 9 9 16 26 27 26 27 27 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">116.7034 120.9704 120.4219 118.1502 117.4831 123.1404 119.3755 112.395 109.498 108.7798 109.2511 109.7744 106.9945 111.4155 111.5791 109.2435 109.7147 107.971 106.7405 110.683 110.6541 110.8074 109.4926 109.6813 105.3865 121.712 121.8289 116.4588 123.7767 117.4095 118.8104 122.5603 115.299 122.1313 123.1055 118.437 118.4536 123.6965 110.8913 125.4076 120.2678 123.8916 115.8405 110.5836 103.4029 108.4901 112.2023 111.4316 110.3913 109.6408 110.8497 110.9302 108.1248 108.1893 109.0226</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">15 15 13 13 13 10 10 10 11 11 11 6 6 11 11 6 6 10 10 28 28 29 29 4 4 4 17 17 17 18 18 18 6 6 19 19 20 20 12 12 21 21 22 22 9 9 21 21 22 22 8 8 14 14 8 8 10 10 4 4 24 24 1 1 1 26 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">13 13 15 15 15 6 6 6 6 6 6 10 10 10 10 11 11 11 11 14 14 14 14 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 14 14 14 14 12 12 12 12 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">2 7 16 26 27 7 17 18 7 17 18 9 23 9 23 12 24 12 24 3 9 3 9 13 19 20 13 19 20 13 19 20 1 2 1 2 1 2 10 14 10 14 10 14 11 25 11 25 11 25 4 23 4 23 3 5 3 5 8 25 8 25 30 31 32 30 31 32 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">0.018 179.268 86.5817 -153.1243 -35.9071 86.318 -152.0674 -35.4586 -85.7773 35.8374 152.4461 -173.5852 7.091 -1.315 179.3612 173.5231 -7.5657 1.2088 -179.88 0.1043 179.9668 179.7401 -0.3974 173.2611 -63.7289 54.0555 51.5058 174.5158 -67.6998 -65.5301 57.4799 175.2642 152.674 -28.0915 28.6041 -152.1614 -87.3656 91.8688 0.0694 179.8663 -121.4968 58.3001 121.9784 -58.2247 -0.1559 -179.4287 122.092 -57.1808 -122.7235 58.0037 0.6835 -180.0017 -179.1238 0.191 179.9826 0.1256 -0.2104 179.9326 -0.4863 178.7863 -179.3239 -0.0513 174.9673 -65.7333 55.5377 60.0879 179.3874 -59.3417 -64.2792 55.0202</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.715056"
                                 y3="-0.123075"
                                 z3="-1.146785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.623155"
                                 y3="0.732316"
                                 z3="0.950029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.015757"
                                 y3="-2.562826"
                                 z3="-0.494486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.670906"
                                 y3="0.678031"
                                 z3="0.724285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.816071"
                                 y3="-1.292315"
                                 z3="-0.959472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.768475"
                                 y3="0.44201"
                                 z3="0.97749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.575924"
                                 y3="0.326366"
                                 z3="-0.327034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.294642"
                                 y3="1.154611"
                                 z3="-0.430499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.718438"
                                 y3="-0.215595"
                                 z3="-0.204491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.471376"
                                 y3="-0.396701"
                                 z3="0.308253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.098539"
                                 y3="2.007324"
                                 z3="0.417205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.317382"
                                 y3="2.245892"
                                 z3="-0.095619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.050947"
                                 y3="0.352267"
                                 z3="-0.044615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.488507"
                                 y3="-1.430255"
                                 z3="-0.544531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.177726"
                                 y3="-0.199076"
                                 z3="-1.095352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.601426"
                                 y3="-1.397114"
                                 z3="-0.273574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.173595"
                                 y3="1.271728"
                                 z3="1.6070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.885487"
                                 y3="-0.485252"
                                 z3="1.585848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.303855"
                                 y3="-0.595716"
                                 z3="-0.888316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.323788"
                                 y3="1.155179"
                                 z3="-1.026814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.206979"
                                 y3="1.288018"
                                 z3="0.193217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.614484"
                                 y3="1.26131"
                                 z3="-1.490933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.05949"
                                 y3="-1.407489"
                                 z3="0.460493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.387769"
                                 y3="2.796698"
                                 z3="0.670525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.662022"
                                 y3="3.25904"
                                 z3="-0.28548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.413742"
                                 y3="-0.29938"
                                 z3="-2.170893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.563563"
                                 y3="0.753832"
                                 z3="-0.692139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.351538"
                                 y3="-2.122591"
                                 z3="-1.16088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.316829"
                                 y3="-0.42657"
                                 z3="-0.951774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.681845"
                                 y3="-1.571251"
                                 z3="-0.345607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.361663"
                                 y3="-1.256033"
                                 z3="0.791341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.093678"
                                 y3="-2.313482"
                                 z3="-0.601991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 16 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.12929999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16N2O3/c1-2-16-10(14)5-7-13-6-3-4-9(8-13)11(12)15/h3,6,8H,2,4-5,7,12H2,1H3">
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </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>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.646005"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                                 y3="0.703617"
                                 z3="0.518008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="3.293967"
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.673314"
                                 y3="0.629632"
                                 z3="-0.465802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.403917"
                                 y3="-2.178291"
                                 z3="-1.056892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.316177"
                                 y3="-0.425025"
                                 z3="-0.971271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.780005"
                                 y3="-1.653397"
                                 z3="-0.163026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.294142"
                                 y3="-1.496683"
                                 z3="0.819531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.268632"
                                 y3="-2.441434"
                                 z3="-0.708212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 16 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.12929999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16N2O3/c1-2-16-10(14)5-7-13-6-3-4-9(8-13)11(12)15/h3,6,8H,2,4-5,7,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,12,8,7,11,6,10,9,13,14,5,4,2,3,1/CRV:3.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:32OO1O1NNCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;;s8;s4s9;s4;s8s11;s1s2s7;s3s5s9;s1;s15;s6;s6;s7;s7;s8;s8;s10;s11;s12;s15;s15;s5;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.335495 0.000000 7.356808 7.665633 0.000000 4.883560 4.325905 4.204613 0.000000 8.788157 8.974595 2.318470 4.876872 0.000000 3.712867 2.904781 5.073782 1.472113 6.158833 0.000000 2.399704 2.468569 5.632939 2.512345 6.765666 1.550852 0.000000 7.451829 7.210254 3.824163 2.956732 2.902697 4.423806 5.131716 0.000000 6.706872 6.629703 2.441281 2.438772 2.441595 3.774278 4.500286 1.532401 0.000000 5.507681 5.331932 2.816282 1.390509 3.674860 2.491459 3.313326 2.539985 1.374427 0.000000 5.690139 4.982240 5.075819 1.415013 5.134186 2.505783 3.318548 2.538431 2.824308 2.406728 0.000000 6.849828 6.323710 4.954641 2.435071 4.404749 3.767412 4.488408 1.524188 2.514221 2.804982 1.361487 0.000000 1.392849 1.254975 6.891376 3.845589 8.212331 2.536760 1.519562 6.611013 5.953472 4.691975 4.610176 5.870978 0.000000 7.530415 7.692246 1.277883 3.751771 1.394813 4.913002 5.542661 2.638038 1.486203 2.432713 4.306515 3.921395 6.940871 0.000000 1.500175 2.779052 8.716314 6.245673 10.246349 4.954995 3.797699 8.910278 8.158583 6.917753 7.028772 8.242953 2.463432 8.963477 0.000000 2.491603 3.359915 8.790264 6.766587 10.572009 5.415633 4.532797 9.520918 8.579455 7.279295 7.751499 8.987314 3.238378 9.227670 1.530668 0.000000 4.066850 2.616132 6.022190 2.114385 6.954899 1.103932 2.180082 4.933954 4.531046 3.351195 2.655508 4.003735 2.711325 5.772671 5.114048 5.625601 0.000000 3.890488 3.103003 4.803287 2.105696 6.228041 1.104508 2.187261 4.927576 3.999458 2.636666 3.364197 4.519030 2.830317 4.893692 5.015431 5.155653 1.775207 0.000000 2.470441 3.295562 5.036764 2.829481 6.323945 2.209080 1.103008 5.115188 4.279003 3.165456 3.803524 4.776834 2.157893 5.090160 3.951905 4.561889 3.106629 2.532969 0.000000 2.870348 2.987994 6.095606 2.722204 6.888248 2.183041 1.108058 4.954560 4.631328 3.659385 3.055003 4.132437 2.139126 5.801195 4.227583 5.232713 2.559626 3.095937 1.774400 0.000000 8.435884 8.023541 4.154384 3.732822 2.869130 5.194507 6.082101 1.114856 2.190058 3.277550 3.263036 2.167967 7.523149 2.939288 9.872602 10.419675 5.601603 5.600564 6.112517 5.954717 0.000000 7.806615 7.827088 4.156494 3.745156 2.868446 5.156889 5.598646 1.114921 2.192059 3.281977 3.268670 2.170446 7.109070 2.941253 9.292112 9.992203 5.728411 5.725861 5.463158 5.286963 1.773570 0.000000 5.266223 5.264927 2.434793 2.129676 3.975145 2.671590 3.377799 3.529149 2.130673 1.095324 3.390240 3.899643 4.586754 2.591131 6.615560 6.774174 3.651443 2.397948 3.016500 3.995162 4.188741 4.192860 0.000000 5.561325 4.569489 6.119263 2.126777 6.221825 2.647093 3.347220 3.544165 3.915590 3.369383 1.094296 2.153124 4.393360 5.394677 6.779827 7.603181 2.377847 3.627044 4.088898 2.929600 4.187922 4.197803 4.248578 0.000000 7.569166 6.948688 5.959903 3.411670 5.130191 4.619482 5.267333 2.260890 3.526310 3.899178 2.114996 1.094982 6.574018 4.854349 8.919788 9.765527 4.674065 5.450093 5.649128 4.748640 2.603766 2.611458 4.993286 2.465465 0.000000 2.056659 3.764241 9.212237 6.926749 10.689282 5.745518 4.422694 9.420235 8.699244 7.535721 7.652082 8.791118 3.278095 9.456591 1.101484 2.197821 5.980021 5.881746 4.422915 4.690885 10.433784 9.687291 7.248056 7.425388 9.438055 0.000000 2.126086 2.456624 9.311345 6.409022 10.730964 5.068474 4.039456 9.139342 8.518706 7.264373 7.043046 8.307782 2.581835 9.456939 1.104129 2.190229 4.988788 5.232494 4.462945 4.338815 10.069188 9.569465 7.078901 6.629563 8.891260 1.811042 0.000000 9.456389 9.752763 2.516961 5.770351 1.018622 6.980764 7.549241 3.920565 3.367022 4.494326 6.121936 5.423054 8.960254 2.072304 10.893305 11.134543 7.820486 6.950012 7.017687 7.733554 3.823038 3.822481 4.612803 7.213451 6.139875 11.310144 11.442853 0.000000 9.158687 9.248484 3.249318 5.017783 1.017254 6.406318 7.029172 2.517214 2.643757 4.004496 4.988413 4.032173 8.518430 2.128776 10.639157 11.079693 7.106143 6.622258 6.692252 7.007800 2.306467 2.307444 4.533975 6.036818 4.579584 11.073817 11.051548 1.757546 0.000000 3.446013 4.171317 9.871108 7.833442 11.674712 6.456857 5.578952 10.608621 9.682656 8.378042 8.780770 10.034717 4.214603 10.329256 2.168801 1.105835 6.582132 6.198715 5.643612 6.215617 11.506189 11.077134 7.870542 8.570141 10.782594 2.537968 2.555125 12.227938 12.185228 0.000000 2.801816 2.898938 8.492453 6.354203 10.303358 4.944297 4.357441 9.210243 8.252307 6.904734 7.377019 8.654639 3.065132 8.929931 2.181897 1.102791 5.056894 4.557492 4.526800 5.174480 10.034709 9.790981 6.387308 7.216619 9.447759 3.110750 2.513379 10.882740 10.813616 1.788229 0.000000 2.722181 4.035990 8.318042 6.821695 10.199423 5.582925 4.669557 9.435553 8.379598 7.129367 7.913077 9.071497 3.633891 8.867260 2.183461 1.103516 5.989946 5.228689 4.436938 5.437850 10.345007 9.855828 6.508989 7.912511 9.920014 2.551697 3.107085 10.681485 10.778371 1.789546 1.796442 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0445996 0.1893748 0.1681942</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= 186 187 187 187 187 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="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= 7083 LenP2D= 22917.</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= 1.28D-03 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= 186 186 186 186 186 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">-762.596113359149</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.497572078876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.098541280273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.827908222625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.330336143750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.869761840476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041853617851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.959277385302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089515544825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.966200465031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006923079729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.966882181720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000681716689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.967110993751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000228812031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.967119426245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008432494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.967119582142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.967118976155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000605987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.967119993988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001017833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.967120050475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.967120070011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.967120072387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.967120072407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.967120072440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.967120072418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</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">-762.967120072</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.600155405347e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.902975686952e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.319539134151e+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">1.99950635e-01 1.14534788e+00 -4.64781348e-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 8 8 7 7 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">-0.008624212 -0.006254962 -0.017533261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026122745 0.023855846 0.060274088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030794900 -0.063377311 0.005210312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007418448 -0.000451820 -0.004880308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003829572 0.008431454 0.002196392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003257390 0.003069439 0.010618534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012419172 -0.001743659 -0.003366389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011254130 0.002402523 -0.002115228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007403676 -0.004761476 -0.004438664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012423283 0.004324319 0.010581155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011405047 -0.011176939 0.009655130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009507364 0.006932121 -0.005931073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024355829 -0.017077063 -0.048005639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024845798 0.036958060 -0.006265903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003829808 0.003397031 -0.009986001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003903093 -0.006384780 0.008665647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003273231 -0.005058710 -0.005338827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001576167 0.004519003 -0.004067820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003524622 0.003400771 0.003734860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001536174 -0.000260667 0.004602612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003375444 0.001231776 -0.001841024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002986557 0.000623647 0.000558583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003217689 0.004047132 -0.001323696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000825719 0.000609564 0.000592790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002946584 0.007038003 0.000290670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006814578 0.000428374 0.003826628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003140787 -0.000741494 0.000040034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000195740 -0.010466168 -0.001539261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005926342 0.016745637 0.000005794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005719851 0.000255093 -0.001501325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000112598 0.002009610 0.001418109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001903873 -0.002524354 -0.004136920</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063377311</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013740778</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">-762.981291748262</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.981326129587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034381325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.981406962223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080832635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.981402963206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003999017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.981407583086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004619880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.981407638462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.981407686108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.981407687786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.981407688068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.981407688121</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">-762.981407688115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-762.981407688</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.593527530398e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.873864026187e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.305383461504e+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 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="192">-18.812020 -18.768366 -18.707545 -14.045438 -14.006176 -10.037696 -9.985974 -9.961998 -9.952270 -9.940362 -9.938310 -9.925553 -9.915048 -9.905034 -9.902171 -9.898832 -1.013267 -0.936626 -0.919394 -0.894584 -0.808870 -0.750039 -0.721098 -0.702243 -0.696050 -0.635205 -0.601126 -0.590135 -0.569709 -0.529090 -0.502847 -0.492509 -0.475886 -0.459626 -0.448254 -0.435386 -0.428305 -0.419418 -0.405497 -0.399320 -0.394273 -0.387674 -0.384445 -0.377499 -0.355775 -0.349253 -0.341148 -0.336852 -0.332134 -0.328148 -0.322018 -0.310600 -0.303580 -0.298673 -0.263581 -0.237727 -0.236571 -0.210065 -0.185329 -0.160375 -0.059264 -0.053878 0.003432 0.045648 0.056223 0.059298 0.078899 0.080465 0.097302 0.100857 0.102738 0.109206 0.114035 0.118415 0.128303 0.140295 0.144535 0.146414 0.153352 0.157558 0.168674 0.174582 0.175048 0.184937 0.191909 0.197310 0.201782 0.210832 0.224354 0.226668 0.244387 0.249454 0.255667 0.257534 0.261854 0.279052 0.286967 0.287437 0.292961 0.299570 0.305673 0.311617 0.318960 0.333511 0.335782 0.347787 0.356623 0.369266 0.380135 0.382157 0.387492 0.395522 0.403254 0.412809 0.423629 0.434606 0.449845 0.457964 0.467672 0.482896 0.487123 0.510917 0.522456 0.524286 0.533987 0.543770 0.549017 0.559425 0.583240 0.628833 0.655922 0.672187 0.676790 0.704521 0.742794 0.786048 0.794730 0.799117 0.802676 0.814582 0.818256 0.845858 0.855324 0.863223 0.871363 0.883294 0.905656 0.913767 0.934753 0.944016 0.972811 0.974891 0.990885 1.004877 1.039297 1.068954 1.070040 1.075316 1.082826 1.086675 1.097105 1.108590 1.125560 1.155479 1.207132 1.212878 1.254179 1.262070 1.295456 1.342730 1.427477 1.441028 1.500107 1.653333 1.713260 1.715889 22.337988 22.388216 22.445854 22.480407 22.536668 22.571115 22.607098 22.624049 22.643859 22.697380 22.738403 31.463730 31.508196 41.497277 41.536554 41.585509</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="192">29.115775 29.117152 29.118143 22.046027 22.046046 15.957545 15.958388 15.959708 15.958358 15.956475 15.954562 15.955174 15.957939 15.956441 15.954744 15.956855 2.486111 2.811440 2.432382 1.876116 2.136699 1.487967 1.564684 1.679993 1.542889 1.581793 1.608306 1.589286 1.502185 1.666653 1.701518 1.239479 1.329950 1.281030 1.299292 1.316854 1.506630 1.796531 1.321507 1.416427 1.335794 1.255507 1.484417 1.307158 1.374539 1.338188 1.940100 1.363380 1.392721 1.388025 1.410950 1.359839 1.766855 1.901370 2.334903 1.404872 2.242015 1.976644 2.350385 1.603654 1.670465 2.193856 1.744055 2.189843 1.388551 1.838350 1.324638 1.292830 1.108951 1.257435 1.130162 1.359350 1.381044 1.582947 1.379320 1.714721 1.243368 1.142224 1.092678 1.173451 1.267271 1.671103 1.383736 1.419741 1.314112 1.652881 1.641634 1.500484 1.422464 1.506038 1.535551 1.368117 1.352717 1.412714 1.703989 1.698746 1.417961 1.600687 1.882628 1.609329 1.414333 1.299386 1.462706 1.980347 2.024013 2.025700 1.955338 2.066954 1.515248 1.903876 1.839946 1.915963 2.221419 1.841254 2.004823 2.289135 2.256860 1.982598 2.524723 2.362231 2.121779 2.549806 2.553554 2.113533 2.089003 2.390610 1.828871 2.057649 2.985556 2.112416 2.439066 2.695107 2.240863 2.189669 2.456772 2.620937 2.723591 2.721949 2.662021 2.659275 2.677333 2.748088 2.628537 2.772218 2.882785 2.801422 2.740636 2.898359 2.994216 2.912703 3.088126 2.911993 2.853631 2.999878 2.878976 2.625317 2.605880 2.581109 2.704210 2.795054 2.636205 2.713165 2.762002 2.668820 2.784152 2.790090 2.754765 2.908080 3.061526 3.240578 2.909209 3.000991 3.741979 5.031471 5.275693 5.164503 57.406282 57.406837 57.399122 57.406231 57.402242 57.397775 57.380776 57.402507 57.382567 57.392403 57.396292 80.073364 80.073022 105.849887 105.841566 105.844621</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.593527530398D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3296.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-15T19:16:37.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 O O N N 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">-0.250765 -0.215695 -0.272030 -0.110494 -0.653659 -0.409603 -0.517485 -0.499373 0.242933 -0.315784 -0.170617 -0.246257 0.255067 0.117813 -0.261631 -0.684570 0.243556 0.235008 0.271656 0.268642 0.210602 0.222405 0.284777 0.240015 0.219152 0.221809 0.225849 0.325440 0.311605 0.224162 0.256276 0.231196</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-10.03770 -9.98597 -9.96200 -9.95227 -9.94036 -9.93831 -9.92555 -9.91505 -9.90503 -9.90217 -9.89883 -1.01327 -0.93663 -0.91939 -0.89458 -0.80887 -0.75004 -0.72110 -0.70224 -0.69605 -0.63521 -0.60113 -0.59014 -0.56971 -0.52909 -0.50285 -0.49251 -0.47589 -0.45963 -0.44825 -0.43539 -0.42831 -0.41942 -0.40550 -0.39932 -0.39427 -0.38767 -0.38445 -0.37750 -0.35578 -0.34925 -0.34115 -0.33685 -0.33213 -0.32815 -0.32202 -0.31060 -0.30358 -0.29867 -0.26358 -0.23773 -0.23657 -0.21006 -0.18533 -0.16037</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="132">-0.05926 -0.05388 0.00343 0.04565 0.05622 0.05930 0.07890 0.08046 0.09730 0.10086 0.10274 0.10921 0.11403 0.11842 0.12830 0.14029 0.14453 0.14641 0.15335 0.15756 0.16867 0.17458 0.17505 0.18494 0.19191 0.19731 0.20178 0.21083 0.22435 0.22667 0.24439 0.24945 0.25567 0.25753 0.26185 0.27905 0.28697 0.28744 0.29296 0.29957 0.30567 0.31162 0.31896 0.33351 0.33578 0.34779 0.35662 0.36927 0.38013 0.38216 0.38749 0.39552 0.40325 0.41281 0.42363 0.43461 0.44984 0.45796 0.46767 0.48290 0.48712 0.51092 0.52246 0.52429 0.53399 0.54377 0.54902 0.55943 0.58324 0.62883 0.65592 0.67219 0.67679 0.70452 0.74279 0.78605 0.79473 0.79912 0.80268 0.81458 0.81826 0.84586 0.85532 0.86322 0.87136 0.88329 0.90566 0.91377 0.93475 0.94402 0.97281 0.97489 0.99088 1.00488 1.03930 1.06895 1.07004 1.07532 1.08283 1.08668 1.09711 1.10859 1.12556 1.15548 1.20713 1.21288 1.25418 1.26207 1.29546 1.34273 1.42748 1.44103 1.50011 1.65333 1.71326 1.71589 22.33799 22.38822 22.44585 22.48041 22.53667 22.57111 22.60710 22.62405 22.64386 22.69738 22.73840 31.46373 31.50820 41.49728 41.53655 41.58551</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <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="cc:occupation"
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                               size="192">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  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">1.13243 0.85925 0.95396 0.89579 1.01797 1.21697 1.17378 0.21202 0.43352 0.36476 1.13253 0.85916 0.97566 0.85775 1.26424 1.04553 1.06675 0.40182 0.36872 0.27962 1.13250 0.85923 0.96900 0.85971 1.23699 1.06473 1.07878 0.44143 0.25957 0.40719 1.15909 0.83120 0.81853 0.69177 0.96976 0.97127 1.16681 0.07595 0.02896 0.38702 1.15914 0.83128 0.82416 0.73788 0.98158 0.99004 1.16613 0.22369 0.20456 0.53068 1.17431 0.81426 0.73374 0.65395 0.76346 0.97664 0.89951 0.03639 0.23488 0.11020 1.17424 0.81415 0.72740 0.64919 0.84398 0.94694 0.90045 0.07433 0.24525 0.12526 1.17424 0.81424 0.72032 0.68230 0.89839 0.86126 0.92087 0.18030 0.06098 0.18804 1.17427 0.81411 0.74117 0.40298 0.89529 0.87027 0.85423 -0.07343 -0.15194 0.22576 1.17438 0.81405 0.75846 0.52690 0.91370 0.89807 0.78006 0.10060 0.14530 0.20887 1.17439 0.81424 0.76069 0.43173 0.94213 0.82736 0.82581 0.08612 0.06077 0.24324 1.17435 0.81423 0.74215 0.52175 0.88740 0.91228 0.80497 0.01415 0.12806 0.24479 1.17468 0.81398 0.80773 0.25012 0.90020 0.72909 0.79668 0.04370 0.14719 0.06887 1.17456 0.81405 0.78981 0.25477 0.83443 0.89793 0.74732 0.09417 0.10012 0.17101 1.17445 0.81420 0.75136 0.60790 0.65739 0.94670 0.96764 0.06039 0.11410 0.16928 1.17423 0.81441 0.72800 0.67439 0.92229 0.87747 0.91933 0.20870 0.13835 0.20430 0.51083 0.24039 0.51323 0.25127 0.50727 0.22441 0.50519 0.23682 0.51137 0.27159 0.51153 0.27273 0.50751 0.20323 0.51569 0.24724 0.51366 0.27578 0.51574 0.25840 0.51038 0.25478 0.48942 0.18292 0.49577 0.18103 0.50678 0.27432 0.50849 0.24325 0.50836 0.26120</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 O O N N 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">-0.260454 -0.251798 -0.309144 -0.100369 -0.649127 -0.397361 -0.501196 -0.500930 0.247279 -0.320389 -0.166480 -0.244130 0.267760 0.121825 -0.263420 -0.661456 0.248782 0.235493 0.268321 0.257991 0.217041 0.215736 0.289250 0.237069 0.210562 0.225859 0.234842 0.327653 0.323198 0.218896 0.248261 0.230436</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">3.10909236e-01 1.23280981e+00 -5.72932619e-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">0.7903 3.1335 -1.4562</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5446</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-67.2609 -102.1674 -98.9215</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.2670 -1.0297 -2.3109</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">22.1890 -12.7175 -9.4716 -14.2670 -1.0297 -2.3109</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-56.8119 41.1664 45.3962 15.2427 -19.8115 -57.0890 -11.7716 -5.7724 15.9073 -8.9782</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5122.0889 -1165.7744 -353.2583 -74.8206 14.3036 -108.4388 -87.4903 0.0960 -95.5222 -1311.1795 -1185.6105 -248.4020 -19.2824 5.9749 -0.3774</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">-762.9814077</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.012E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.842E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">16.4969969,-9.4551272,-7.0418697,-10.6071863,-0.7655225,-1.7180892</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H16N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3109092 1.2328098 -0.5729326</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.83680566"
                        y3="-0.1736677"
                        z3="-1.17445331">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000112408 -0.000154862 -0.000036818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000005773 0.000027428 0.000014310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000089673 0.000177143 -0.000050599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000034434 -0.000045402 -0.000034974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000042648 0.000039835 -0.000001892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000031162 0.000056465 -0.000004978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000104760 -0.000084787 0.000032324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000014433 -0.000033451 -0.000004374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000046058 0.000075926 -0.000015711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000072925 -0.000021057 0.000004887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000058041 0.000058103 0.000013554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000069789 0.000025033 0.000023839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000008891 0.000113407 0.000115611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000174308 -0.000316560 0.000071295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000044870 0.000035204 -0.000065738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000011272 -0.000005268 0.000008855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000018972 -0.000048102 -0.000008385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000071 0.000002257 0.000004901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000038183 0.000043875 -0.000011783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000015518 0.000031344 0.000002784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000006785 0.000024391 0.000000274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000014836 -0.000012783 -0.000002544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000021718 0.000017991 -0.000006903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000013072 -0.000006797 0.000008068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000022109 -0.000001056 -0.000012560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000035403 0.000002495 0.000021195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000014553 0.000024570 -0.000013915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000022129 -0.000023745 -0.000017329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000007767 0.000009401 -0.000010192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000273 -0.000002458 0.000006643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000019236 0.000015598 -0.000037062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002965 -0.000024137 0.000007219</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.64600467"
                        y3="0.88688343"
                        z3="0.89759028"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.03854474"
                        y3="-2.65503256"
                        z3="-0.34077675"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.65931573"
                        y3="0.70361667"
                        z3="0.51800844"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.86912089"
                        y3="-1.3326723"
                        z3="-0.86580744"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.76909836"
                        y3="0.49577552"
                        z3="0.80706073"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.63649558"
                        y3="0.48424118"
                        z3="-0.4784866"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.45065186"
                        y3="1.14684762"
                        z3="-0.35046747"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.79745167"
                        y3="-0.23025652"
                        z3="-0.19182536"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.49040554"
                        y3="-0.36789859"
                        z3="0.21033751"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.18017577"
                        y3="2.01242944"
                        z3="0.38393012"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.46115599"
                        y3="2.25462587"
                        z3="-0.008598"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.1186776"
                        y3="0.43402091"
                        z3="-0.14730427"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.54364634"
                        y3="-1.48727638"
                        z3="-0.45995366"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.32193169"
                        y3="-0.27679433"
                        z3="-0.98927342"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.68051044"
                        y3="-1.54585169"
                        z3="-0.21219035"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.1283207"
                        y3="1.29259218"
                        z3="1.48138172"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.88725186"
                        y3="-0.46096452"
                        z3="1.34615906"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.37369324"
                        y3="-0.36021365"
                        z3="-1.13761976"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.44635797"
                        y3="1.41080202"
                        z3="-1.05565666"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.34809071"
                        y3="1.23427934"
                        z3="0.30517202"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.82862257"
                        y3="1.28855477"
                        z3="-1.38974867"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.0714986"
                        y3="-1.37521945"
                        z3="0.30808907"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.48615511"
                        y3="2.82004088"
                        z3="0.63608688"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.8001508"
                        y3="3.29396662"
                        z3="-0.07055048"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.7070359"
                        y3="-0.29772952"
                        z3="-2.02103093"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.67331417"
                        y3="0.62963244"
                        z3="-0.4658019"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.40391725"
                        y3="-2.17829076"
                        z3="-1.05689194"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.31617709"
                        y3="-0.42502533"
                        z3="-0.9712714"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.78000466"
                        y3="-1.65339743"
                        z3="-0.16302567"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.29414208"
                        y3="-1.49668347"
                        z3="0.81953112"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.26863206"
                        y3="-2.44143369"
                        z3="-0.70821191"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.12929999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H16N2O3/c1-2-16-10(14)5-7-13-6-3-4-9(8-13)11(12)15/h3,6,8H,2,4-5,7,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,12,8,7,11,6,10,9,13,14,5,4,2,3,1/CRV:3.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:32OO1O1NNCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;;s8;s4s9;s4;s8s11;s1s2s7;s3s5s9;s1;s15;s6;s6;s7;s7;s8;s8;s10;s11;s12;s15;s15;s5;s5;s16;s16;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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000183345</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H16N2O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.83681"
                        y3="-0.17367"
                        z3="-1.17445"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.64601"
                        y3="0.88688"
                        z3="0.89759"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.03855"
                        y3="-2.65503"
                        z3="-0.34078"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.65932"
                        y3="0.70362"
                        z3="0.51801"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.86912"
                        y3="-1.33267"
                        z3="-0.86581"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.7691"
                        y3="0.49578"
                        z3="0.80706"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.6365"
                        y3="0.48424"
                        z3="-0.47849"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.45065"
                        y3="1.14685"
                        z3="-0.35047"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.79745"
                        y3="-0.23026"
                        z3="-0.19183"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.49041"
                        y3="-0.3679"
                        z3="0.21034"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.18018"
                        y3="2.01243"
                        z3="0.38393"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.46116"
                        y3="2.25463"
                        z3="-0.0086"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.11868"
                        y3="0.43402"
                        z3="-0.1473"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.54365"
                        y3="-1.48728"
                        z3="-0.45995"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.32193"
                        y3="-0.27679"
                        z3="-0.98927"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.68051"
                        y3="-1.54585"
                        z3="-0.21219"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.12832"
                        y3="1.29259"
                        z3="1.48138"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.88725"
                        y3="-0.46097"
                        z3="1.34616"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.37369"
                        y3="-0.36021"
                        z3="-1.13762"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.44636"
                        y3="1.4108"
                        z3="-1.05566"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.34809"
                        y3="1.23428"
                        z3="0.30517"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.82862"
                        y3="1.28856"
                        z3="-1.38975"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.0715"
                        y3="-1.37522"
                        z3="0.30809"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.48616"
                        y3="2.82004"
                        z3="0.63609"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.80015"
                        y3="3.29397"
                        z3="-0.07055"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.70704"
                        y3="-0.29773"
                        z3="-2.02103"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.67331"
                        y3="0.62963"
                        z3="-0.4658"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.40392"
                        y3="-2.17829"
                        z3="-1.05689"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.31618"
                        y3="-0.42503"
                        z3="-0.97127"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.78001"
                        y3="-1.6534"
                        z3="-0.16303"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.29414"
                        y3="-1.49668"
                        z3="0.81953"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.26863"
                        y3="-2.44143"
                        z3="-0.70821"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
               </bondArray>
               <formula concise="C 11 H 16 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.12929999999994</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/C11H16N2O3/c1-2-16-10(14)5-7-13-6-3-4-9(8-13)11(12)15/h3,6,8H,2,4-5,7,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,12,8,7,11,6,10,9,13,14,5,4,2,3,1/CRV:3.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:32OO1O1NNCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;;s8;s4s9;s4;s8s11;s1s2s7;s3s5s9;s1;s15;s6;s6;s7;s7;s8;s8;s10;s11;s12;s15;s15;s5;s5;s16;s16;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-20901.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=000183345-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">000183345</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 16 16 14 14 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 15.9949146 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 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 0 0 2 2 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">0.000365 0.000073 0.075910 0.030464</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">-9.611939e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1046.1463890001</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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="3.836806"
                                 y3="-0.173668"
                                 z3="-1.174453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.646005"
                                 y3="0.886883"
                                 z3="0.89759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.038545"
                                 y3="-2.655033"
                                 z3="-0.340777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.659316"
                                 y3="0.703617"
                                 z3="0.518008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.869121"
                                 y3="-1.332672"
                                 z3="-0.865807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.769098"
                                 y3="0.495776"
                                 z3="0.807061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.636496"
                                 y3="0.484241"
                                 z3="-0.478487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.450652"
                                 y3="1.146848"
                                 z3="-0.350467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.797452"
                                 y3="-0.230257"
                                 z3="-0.191825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.490406"
                                 y3="-0.367899"
                                 z3="0.210338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.180176"
                                 y3="2.012429"
                                 z3="0.38393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.461156"
                                 y3="2.254626"
                                 z3="-0.008598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.118678"
                                 y3="0.434021"
                                 z3="-0.147304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.543646"
                                 y3="-1.487276"
                                 z3="-0.459954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.321932"
                                 y3="-0.276794"
                                 z3="-0.989273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.68051"
                                 y3="-1.545852"
                                 z3="-0.21219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.128321"
                                 y3="1.292592"
                                 z3="1.481382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.887252"
                                 y3="-0.460965"
                                 z3="1.346159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.373693"
                                 y3="-0.360214"
                                 z3="-1.13762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.446358"
                                 y3="1.410802"
                                 z3="-1.055657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.348091"
                                 y3="1.234279"
                                 z3="0.305172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.828623"
                                 y3="1.288555"
                                 z3="-1.389749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.071499"
                                 y3="-1.375219"
                                 z3="0.308089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.486155"
                                 y3="2.820041"
                                 z3="0.636087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.800151"
                                 y3="3.293967"
                                 z3="-0.07055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.707036"
                                 y3="-0.29773"
                                 z3="-2.021031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.673314"
                                 y3="0.629632"
                                 z3="-0.465802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.403917"
                                 y3="-2.178291"
                                 z3="-1.056892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.316177"
                                 y3="-0.425025"
                                 z3="-0.971271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.780005"
                                 y3="-1.653397"
                                 z3="-0.163026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.294142"
                                 y3="-1.496683"
                                 z3="0.819531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.268632"
                                 y3="-2.441434"
                                 z3="-0.708212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 16 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.12929999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16N2O3/c1-2-16-10(14)5-7-13-6-3-4-9(8-13)11(12)15/h3,6,8H,2,4-5,7,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,12,8,7,11,6,10,9,13,14,5,4,2,3,1/CRV:3.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:32OO1O1NNCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;;s8;s4s9;s4;s8s11;s1s2s7;s3s5s9;s1;s15;s6;s6;s7;s7;s8;s8;s10;s11;s12;s15;s15;s5;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.335495 0.000000 7.356809 7.665633 0.000000 4.883561 4.325905 4.204613 0.000000 8.788158 8.974595 2.318470 4.876871 0.000000 3.712868 2.904781 5.073783 1.472113 6.158833 0.000000 2.399704 2.468569 5.632940 2.512346 6.765666 1.550853 0.000000 7.451829 7.210254 3.824163 2.956731 2.902697 4.423806 5.131716 0.000000 6.706873 6.629703 2.441281 2.438772 2.441594 3.774278 4.500286 1.532402 0.000000 5.507682 5.331933 2.816282 1.390510 3.674859 2.491460 3.313327 2.539985 1.374427 0.000000 5.690139 4.982241 5.075819 1.415013 5.134185 2.505782 3.318548 2.538431 2.824308 2.406728 0.000000 6.849829 6.323710 4.954642 2.435071 4.404749 3.767412 4.488408 1.524188 2.514222 2.804982 1.361487 0.000000 1.392849 1.254975 6.891377 3.845590 8.212331 2.536760 1.519562 6.611013 5.953473 4.691976 4.610176 5.870979 0.000000 7.530415 7.692245 1.277884 3.751770 1.394813 4.913001 5.542661 2.638038 1.486202 2.432713 4.306514 3.921395 6.940871 0.000000 1.500175 2.779052 8.716315 6.245673 10.246350 4.954995 3.797699 8.910278 8.158584 6.917754 7.028772 8.242953 2.463432 8.963477 0.000000 2.491603 3.359914 8.790264 6.766587 10.572009 5.415633 4.532796 9.520918 8.579455 7.279295 7.751499 8.987314 3.238378 9.227669 1.530668 0.000000 4.066850 2.616132 6.022191 2.114386 6.954899 1.103932 2.180082 4.933954 4.531047 3.351196 2.655508 4.003735 2.711325 5.772671 5.114047 5.625600 0.000000 3.890488 3.103003 4.803287 2.105697 6.228041 1.104509 2.187262 4.927577 3.999458 2.636666 3.364197 4.519031 2.830317 4.893691 5.015431 5.155653 1.775208 0.000000 2.470442 3.295563 5.036765 2.829482 6.323945 2.209081 1.103008 5.115188 4.279003 3.165456 3.803524 4.776834 2.157894 5.090159 3.951905 4.561889 3.106629 2.532969 0.000000 2.870348 2.987995 6.095607 2.722204 6.888249 2.183042 1.108058 4.954561 4.631329 3.659386 3.055004 4.132437 2.139126 5.801195 4.227583 5.232713 2.559627 3.095938 1.774400 0.000000 8.435884 8.023541 4.154384 3.732822 2.869129 5.194507 6.082102 1.114856 2.190058 3.277550 3.263036 2.167968 7.523150 2.939288 9.872602 10.419675 5.601603 5.600564 6.112517 5.954717 0.000000 7.806616 7.827089 4.156495 3.745156 2.868446 5.156890 5.598647 1.114922 2.192060 3.281978 3.268670 2.170446 7.109071 2.941253 9.292113 9.992203 5.728412 5.725861 5.463158 5.286964 1.773570 0.000000 5.266224 5.264927 2.434794 2.129676 3.975145 2.671590 3.377800 3.529148 2.130673 1.095323 3.390239 3.899643 4.586754 2.591131 6.615561 6.774174 3.651444 2.397948 3.016500 3.995162 4.188740 4.192860 0.000000 5.561325 4.569489 6.119264 2.126776 6.221825 2.647093 3.347220 3.544165 3.915591 3.369383 1.094297 2.153124 4.393360 5.394677 6.779827 7.603180 2.377847 3.627044 4.088899 2.929600 4.187923 4.197803 4.248578 0.000000 7.569167 6.948689 5.959904 3.411669 5.130191 4.619482 5.267334 2.260890 3.526311 3.899178 2.114997 1.094982 6.574018 4.854349 8.919788 9.765527 4.674065 5.450094 5.649128 4.748640 2.603766 2.611459 4.993286 2.465465 0.000000 2.056659 3.764240 9.212237 6.926749 10.689282 5.745519 4.422693 9.420236 8.699245 7.535722 7.652082 8.791119 3.278095 9.456590 1.101484 2.197821 5.980021 5.881746 4.422915 4.690885 10.433784 9.687291 7.248056 7.425388 9.438056 0.000000 2.126085 2.456623 9.311345 6.409022 10.730963 5.068474 4.039455 9.139342 8.518706 7.264373 7.043046 8.307782 2.581835 9.456938 1.104128 2.190229 4.988788 5.232494 4.462945 4.338815 10.069189 9.569465 7.078901 6.629563 8.891261 1.811042 0.000000 9.456389 9.752763 2.516960 5.770350 1.018622 6.980764 7.549241 3.920565 3.367022 4.494325 6.121935 5.423054 8.960254 2.072304 10.893305 11.134542 7.820486 6.950012 7.017686 7.733554 3.823038 3.822482 4.612802 7.213452 6.139876 11.310144 11.442852 0.000000 9.158688 9.248484 3.249318 5.017782 1.017254 6.406318 7.029172 2.517214 2.643756 4.004496 4.988412 4.032172 8.518431 2.128776 10.639157 11.079692 7.106143 6.622258 6.692252 7.007800 2.306466 2.307444 4.533974 6.036818 4.579584 11.073817 11.051548 1.757547 0.000000 3.446013 4.171317 9.871109 7.833442 11.674712 6.456858 5.578951 10.608621 9.682657 8.378043 8.780770 10.034717 4.214603 10.329256 2.168801 1.105836 6.582132 6.198715 5.643613 6.215617 11.506190 11.077135 7.870543 8.570141 10.782595 2.537967 2.555124 12.227938 12.185228 0.000000 2.801815 2.898937 8.492453 6.354203 10.303358 4.944297 4.357440 9.210243 8.252307 6.904735 7.377019 8.654638 3.065132 8.929931 2.181897 1.102790 5.056893 4.557491 4.526800 5.174480 10.034709 9.790981 6.387309 7.216619 9.447759 3.110749 2.513378 10.882740 10.813616 1.788230 0.000000 2.722181 4.035990 8.318042 6.821695 10.199423 5.582926 4.669557 9.435553 8.379598 7.129367 7.913077 9.071497 3.633891 8.867260 2.183461 1.103516 5.989946 5.228689 4.436938 5.437851 10.345007 9.855829 6.508989 7.912511 9.920015 2.551697 3.107085 10.681485 10.778371 1.789547 1.796442 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H16N2O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.693365"
                                 y3="0.431035"
                                 z3="0.938725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.518729"
                                 y3="-1.065279"
                                 z3="-0.845955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.212497"
                                 y3="2.576848"
                                 z3="-0.413015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.789045"
                                 y3="-0.857743"
                                 z3="-0.509107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.026445"
                                 y3="1.380545"
                                 z3="0.395535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.636903"
                                 y3="-0.700876"
                                 z3="-0.839533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.502564"
                                 y3="-0.393172"
                                 z3="0.409905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.57544"
                                 y3="-1.133053"
                                 z3="0.440874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.939908"
                                 y3="0.18279"
                                 z3="-0.020549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.634277"
                                 y3="0.244551"
                                 z3="-0.445477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.293103"
                                 y3="-2.110751"
                                 z3="-0.087019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.571307"
                                 y3="-2.276254"
                                 z3="0.351672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.984362"
                                 y3="-0.39864"
                                 z3="0.073287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.702602"
                                 y3="1.458262"
                                 z3="-0.036787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.177251"
                                 y3="0.509589"
                                 z3="0.732723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.520312"
                                 y3="1.579049"
                                 z3="-0.307234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.007189"
                                 y3="-1.622784"
                                 z3="-1.320823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.743316"
                                 y3="0.113804"
                                 z3="-1.577715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.228092"
                                 y3="0.573053"
                                 z3="0.865647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.323738"
                                 y3="-1.170904"
                                 z3="1.178635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.470901"
                                 y3="-1.375346"
                                 z3="-0.177468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.952773"
                                 y3="-1.045431"
                                 z3="1.486337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.22831"
                                 y3="1.210361"
                                 z3="-0.76506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.588404"
                                 y3="-2.945188"
                                 z3="-0.154852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.896913"
                                 y3="-3.280201"
                                 z3="0.643318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.560836"
                                 y3="0.763932"
                                 z3="1.733443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.540936"
                                 y3="-0.485809"
                                 z3="0.42286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.572351"
                                 y3="2.240533"
                                 z3="0.39511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.461856"
                                 y3="0.513264"
                                 z3="0.700567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.618382"
                                 y3="1.687136"
                                 z3="-0.380929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.135828"
                                 y3="1.297172"
                                 z3="-1.30165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.096309"
                                 y3="2.557005"
                                 z3="-0.021625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 16 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.12929999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16N2O3/c1-2-16-10(14)5-7-13-6-3-4-9(8-13)11(12)15/h3,6,8H,2,4-5,7,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,12,8,7,11,6,10,9,13,14,5,4,2,3,1/CRV:3.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:32OO1O1NNCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;;s8;s4s9;s4;s8s11;s1s2s7;s3s5s9;s1;s15;s6;s6;s7;s7;s8;s8;s10;s11;s12;s15;s15;s5;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0445996 0.1893747 0.1681942</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= 7083 LenP2D= 22917.</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= 1.28D-03 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= 186 186 186 186 186 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">-762.612285276110</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.901303036279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.710982239832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.483675099566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.582372063287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-759.943304240140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.540370859426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.845318832950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.902014592810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.911549427533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066230594582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.977674642952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066125215419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.980508673407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002834030455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.981262883533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000754210125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.981344798996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081915464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.981364988626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020189630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.981368157840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003169214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.981348338956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019818884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.981347065743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001273213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.981348898262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001832519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.981348918765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.981348960388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.981348967272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.981348967393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.981348967508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.981348967499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-762.981348967</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.593530318738e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.873864686407e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.305383916565e+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=175256576.</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= 8.00D-15 1.01D-09 XBig12= 3.41D+02 1.04D+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= 8.00D-15 1.01D-09 XBig12= 1.35D+02 3.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 8.00D-15 1.01D-09 XBig12= 4.51D-01 5.96D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 8.00D-15 1.01D-09 XBig12= 1.85D-04 1.51D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 8.00D-15 1.01D-09 XBig12= 2.58D-08 1.33D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 8.00D-15 1.01D-09 XBig12= 1.32D-12 8.86D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 8.00D-15 1.01D-09 XBig12= 5.29D-16 2.25D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 449 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 148.10 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">205.955 -5.095 143.820 -15.605 -2.188 94.530</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">331.737 -12.412 265.838 -50.454 2.746 172.503</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">PT1575.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-15T19:24:20.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.81202 -18.76836 -18.70754 -14.04544 -14.00617 -10.03769 -9.98597 -9.96200 -9.95226 -9.94034 -9.93830 -9.92555 -9.91504 -9.90500 -9.90215 -9.89884 -1.01327 -0.93663 -0.91939 -0.89458 -0.80886 -0.75003 -0.72110 -0.70224 -0.69605 -0.63520 -0.60112 -0.59013 -0.56971 -0.52908 -0.50285 -0.49250 -0.47588 -0.45962 -0.44825 -0.43538 -0.42830 -0.41941 -0.40549 -0.39932 -0.39427 -0.38767 -0.38444 -0.37750 -0.35578 -0.34925 -0.34114 -0.33685 -0.33213 -0.32814 -0.32202 -0.31059 -0.30357 -0.29867 -0.26358 -0.23772 -0.23657 -0.21006 -0.18533 -0.16036</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="132">-0.05926 -0.05387 0.00344 0.04565 0.05623 0.05930 0.07890 0.08047 0.09731 0.10086 0.10275 0.10921 0.11404 0.11842 0.12832 0.14030 0.14455 0.14640 0.15332 0.15756 0.16868 0.17459 0.17505 0.18494 0.19191 0.19732 0.20180 0.21084 0.22435 0.22668 0.24440 0.24947 0.25566 0.25752 0.26189 0.27907 0.28695 0.28749 0.29298 0.29956 0.30566 0.31164 0.31903 0.33351 0.33579 0.34782 0.35662 0.36927 0.38016 0.38224 0.38759 0.39553 0.40331 0.41281 0.42368 0.43461 0.44984 0.45800 0.46770 0.48291 0.48715 0.51093 0.52246 0.52428 0.53399 0.54379 0.54903 0.55945 0.58325 0.62883 0.65592 0.67218 0.67677 0.70451 0.74278 0.78604 0.79473 0.79912 0.80269 0.81460 0.81825 0.84585 0.85533 0.86322 0.87137 0.88330 0.90567 0.91377 0.93476 0.94401 0.97282 0.97494 0.99089 1.00488 1.03931 1.06895 1.07005 1.07533 1.08282 1.08667 1.09710 1.10867 1.12557 1.15549 1.20713 1.21289 1.25418 1.26208 1.29548 1.34272 1.42748 1.44107 1.50016 1.65336 1.71325 1.71589 22.33800 22.38822 22.44587 22.48040 22.53667 22.57113 22.60709 22.62406 22.64386 22.69740 22.73842 31.46374 31.50820 41.49728 41.53656 41.58551</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 O O N N 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">-0.260437 -0.251824 -0.309174 -0.100558 -0.649058 -0.397192 -0.501190 -0.500848 0.247250 -0.320281 -0.166295 -0.244297 0.267826 0.121784 -0.263486 -0.661577 0.248741 0.235446 0.268279 0.257979 0.217050 0.215720 0.289257 0.237072 0.210547 0.225865 0.234865 0.327637 0.323187 0.218930 0.248296 0.230481</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 O O N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.260437 -0.251824 -0.309174 -0.100558 0.001766 0.086995 0.025069 -0.068078 0.247250 -0.031023 0.070777 -0.033750 0.267826 0.121784 0.197244 0.036131</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">3.26396236e-01 -1.07082064e+00 8.32027155e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.05954672e+02 -5.09460146e+00 1.43820089e+02 -1.56047615e+01 -2.18784116e+00 9.45303285e+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">-6.8210 -0.0006 0.0005 0.0009 2.5827 3.7441 14.8790 21.6619 36.1112</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>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="90">14.3725 21.6431 36.0658 46.9061 72.1951 77.9224 98.9923 107.9570 158.1184 181.4167 205.2849 224.8819 274.0106 307.4277 336.4349 371.8143 384.9097 416.7056 438.3351 448.3600 475.8760 529.2710 545.3191 569.0916 581.6199 587.9833 659.6888 702.5219 710.9560 733.6837 778.2988 789.1234 816.2874 867.0043 908.4469 928.7934 930.9994 940.5512 990.7915 996.7138 1005.8131 1030.2623 1041.6040 1045.0872 1079.0630 1095.9369 1128.9055 1156.4516 1167.4166 1195.9510 1199.9602 1219.3899 1268.0461 1278.3434 1299.0221 1301.3222 1337.4012 1354.7746 1366.0541 1372.8907 1391.5582 1396.5920 1422.5113 1445.3238 1457.4601 1464.4160 1478.7704 1484.8147 1487.6140 1555.9227 1610.0013 1630.8441 1637.5839 1697.9228 2889.2317 2905.7539 2994.3316 2999.1533 3020.3913 3030.9669 3068.7775 3089.4776 3091.4421 3095.1260 3121.3559 3141.8686 3149.5069 3170.9166 3529.0562 3685.1108</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">5.0057 4.7784 3.9319 3.6450 4.3093 3.4483 2.6870 3.0590 3.0576 4.0468 3.9440 1.3582 3.8741 2.6346 3.1167 4.4785 3.7429 2.9941 3.2424 1.2188 3.5319 3.2720 3.9646 1.1808 3.1573 4.0219 4.5702 3.5398 3.0163 1.9690 1.5388 1.8843 1.5710 3.6083 3.4747 1.7319 2.0747 1.4166 2.6574 1.6963 2.7826 2.2000 3.5562 2.0207 2.4368 2.1771 2.2330 1.6407 1.6741 1.1490 1.0735 3.0031 1.2560 1.1186 1.5103 1.4547 1.9042 1.2707 1.4710 2.9708 1.2318 1.7270 3.1878 1.0960 1.0942 1.0436 1.1011 1.0512 1.0942 3.8239 1.5931 8.7453 4.5019 6.2924 1.0570 1.1010 1.0361 1.0644 1.0602 1.0595 1.0985 1.0974 1.1031 1.1032 1.1063 1.0853 1.0927 1.1002 1.0443 1.1041</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0006 0.0013 0.0030 0.0047 0.0132 0.0123 0.0155 0.0210 0.0450 0.0785 0.0979 0.0405 0.1714 0.1467 0.2079 0.3648 0.3267 0.3063 0.3671 0.1444 0.4712 0.5400 0.6946 0.2253 0.6293 0.8192 1.1718 1.0293 0.8983 0.6245 0.5492 0.6913 0.6168 1.5981 1.6895 0.8803 1.0595 0.7384 1.5370 0.9929 1.6586 1.3759 2.2732 1.3003 1.6717 1.5407 1.6767 1.2928 1.3442 0.9682 0.9107 2.6309 1.1899 1.0770 1.5016 1.4515 2.0068 1.3742 1.6173 3.2991 1.4054 1.9847 3.8006 1.3489 1.3694 1.3187 1.4187 1.3655 1.4267 5.4542 2.4330 13.7040 7.1130 10.6881 5.1986 5.4772 5.4733 5.6408 5.6987 5.7346 6.0953 6.1716 6.2113 6.2267 6.3503 6.3120 6.3862 6.5175 7.6631 8.8343</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">3.1675 1.3450 2.2049 2.7012 4.0952 4.0244 1.3073 2.4582 1.0860 7.9893 3.2223 6.1490 3.9614 13.7447 0.4321 0.9853 5.9338 1.1922 2.7354 182.4313 8.5815 30.3183 25.8389 78.0034 11.6385 8.7446 1.9004 12.2822 72.3124 3.2903 11.3939 6.3563 4.7945 4.7534 9.4901 2.5899 0.2509 13.4087 30.5449 5.7001 35.1153 31.9244 65.1085 8.9587 16.0474 40.1333 313.1958 5.3558 133.3412 58.1430 0.9673 139.5380 27.9466 2.9120 134.3428 59.2162 160.3916 2.7765 113.8706 34.1982 22.7181 21.3220 39.4360 19.5073 14.7697 15.4160 12.6441 14.0519 5.0765 362.1602 121.9447 183.7375 145.7227 144.4141 96.0950 43.0400 18.1413 2.1943 25.1881 31.5982 0.4793 34.4581 13.2873 0.5954 31.1194 2.1773 0.8838 25.5404 37.6270 26.6290</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">8 8 8 7 7 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>
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                        y3="2.820041"
                        z3="0.636087"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.800151"
                        y3="3.293967"
                        z3="-0.07055"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.707036"
                        y3="-0.29773"
                        z3="-2.021031"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.673314"
                        y3="0.629632"
                        z3="-0.465802"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.403917"
                        y3="-2.178291"
                        z3="-1.056892"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.316177"
                        y3="-0.425025"
                        z3="-0.971271"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.780005"
                        y3="-1.653397"
                        z3="-0.163026"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.294142"
                        y3="-1.496683"
                        z3="0.819531"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.268632"
                        y3="-2.441434"
                        z3="-0.708212"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.12929999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H16N2O3/c1-2-16-10(14)5-7-13-6-3-4-9(8-13)11(12)15/h3,6,8H,2,4-5,7,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,12,8,7,11,6,10,9,13,14,5,4,2,3,1/CRV:3.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:32OO1O1NNCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;;s8;s4s9;s4;s8s11;s1s2s7;s3s5s9;s1;s15;s6;s6;s7;s7;s8;s8;s10;s11;s12;s15;s15;s5;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
