<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000269435</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.1633"
                        y3="1.26495"
                        z3="-0.11866"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.01646"
                        y3="-1.44718"
                        z3="-0.27061"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.29584"
                        y3="-1.35109"
                        z3="0.4195"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.37472"
                        y3="2.03067"
                        z3="0.51111"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.20496"
                        y3="0.26907"
                        z3="-0.03519"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.71681"
                        y3="-1.06495"
                        z3="-0.12013"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.03744"
                        y3="-0.61858"
                        z3="0.19104"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.15816"
                        y3="0.4828"
                        z3="0.11872"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.8312"
                        y3="-2.15063"
                        z3="-0.04684"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.5363"
                        y3="-1.9256"
                        z3="0.10769"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.49519"
                        y3="-0.44695"
                        z3="0.35425"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.70662"
                        y3="2.63824"
                        z3="-0.03827"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.04201"
                        y3="-0.42108"
                        z3="-0.36128"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.97705"
                        y3="0.95141"
                        z3="0.44115"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.55175"
                        y3="1.49712"
                        z3="0.18389"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.2312"
                        y3="-3.1636"
                        z3="-0.11266"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.22719"
                        y3="-2.77383"
                        z3="0.16476"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.03744"
                        y3="2.86859"
                        z3="-0.87254"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.23619"
                        y3="2.82898"
                        z3="0.93088"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.65206"
                        y3="3.18891"
                        z3="-0.13039"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.86219"
                        y3="0.21167"
                        z3="-1.23706"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.0599"
                        y3="0.17247"
                        z3="0.55909"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.9497"
                        y3="-1.0257"
                        z3="-0.47444"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
               </bondArray>
               <formula concise="C10H9NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.11189999999993</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/C10H9NO3/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,9,8,14,7,11,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,12.1/rA:23OOO1N1C3C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;;s1;s2s5;;s5s7;s6;s7s9;s3s7;s1;s2;s4s11;s8;s9;s10;s12;s12;s12;s13;s13;s13;/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-12743.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=000269435.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">000269435</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 2 3 4 5 5 6 7 7 7 8 9 9 10 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">5 12 6 13 11 14 6 8 9 8 10 11 15 10 16 17 14 18 19 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.3846 1.4495 1.363 1.4536 1.2094 1.1523 1.4314 1.3883 1.403 1.4112 1.4023 1.4769 1.09 1.3945 1.0911 1.0955 1.4816 1.094 1.094 1.098 1.0953 1.0953 1.0965</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">5 6 1 1 6 2 2 5 8 8 10 5 5 7 6 6 10 7 7 9 3 3 7 1 1 1 18 18 19 2 2 2 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">12 13 6 8 8 5 9 9 10 11 11 7 15 15 10 16 16 9 17 17 7 14 14 18 19 20 19 20 20 21 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">117.3896 118.7941 114.7874 125.1363 120.0763 127.5083 112.9941 119.4976 120.1144 122.0046 117.881 119.8217 120.2943 119.884 119.995 118.9387 121.0663 120.4949 119.5521 119.953 124.9256 119.1501 115.9242 110.4813 110.4744 101.4916 112.0735 110.9231 110.9247 109.9889 109.9775 101.6098 111.1916 111.8351 111.8407</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A36 A37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">181.2171</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0022</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">12 12 5 5 5 13 13 6 6 6 1 1 8 8 1 1 6 6 2 2 5 5 10 10 11 11 8 8 11 11 8 8 10 10 6 6 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">5 5 12 12 12 6 6 13 13 13 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="38">6 8 18 19 20 5 9 21 22 23 2 9 2 9 7 15 7 15 10 16 10 16 5 15 5 15 9 17 9 17 3 14 3 14 7 17 7 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="38">179.9712 -0.0327 62.2783 -62.3094 179.985 0.0328 -179.9655 61.3449 -61.4425 179.9505 -0.0108 179.9874 179.9929 -0.0089 -179.9897 0.0104 0.0062 -179.9938 -179.9978 0.0031 0.0038 -179.9954 0.0016 -179.9984 179.993 -0.007 -0.0068 179.9925 -179.9985 0.0008 -179.8429 0.1653 0.1487 -179.8431 0.004 -179.9953 -179.9969 0.0038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">108</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 5253 NPrTT= 27349 LenC2= 4858 LenP2D= 16803.</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= 158 RedAO= T EigKep= 4.39D-04 NBF= 158</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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 11 out of a maximum of 108</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="63">0.00933 0.01034 0.01069 0.01709 0.01827 0.01851 0.01929 0.01965 0.01995 0.02047 0.02088 0.02101 0.02122 0.02138 0.05682 0.05768 0.08198 0.09716 0.10130 0.10620 0.10725 0.14515 0.15753 0.16000 0.16000 0.16001 0.16007 0.16072 0.16108 0.16871 0.20337 0.22610 0.23110 0.24031 0.24886 0.25161 0.25323 0.26081 0.30559 0.31731 0.33730 0.34073 0.34177 0.34190 0.34207 0.34249 0.34351 0.34628 0.34732 0.34916 0.37001 0.38402 0.39084 0.41629 0.43541 0.44845 0.45229 0.46469 0.49486 0.53667 0.57826 0.76810 1.21989</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.51563408D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00049945 0.00000027</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000013 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="98">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="98">2.65547 2.77396 2.61698 2.79443 2.39807 2.25880 2.71858 2.65930 2.68830 2.68888 2.68669 2.78545 2.06843 2.64199 2.06686 2.06752 2.80826 2.09128 2.09128 2.07775 2.08106 2.08100 2.07939 2.05105 2.16334 2.04591 2.15662 2.08065 2.22744 1.98040 2.07535 2.08363 2.12027 2.07929 2.11583 2.09175 2.07561 2.12136 2.04010 2.12173 2.08955 2.07646 2.11717 2.18112 2.07070 2.03137 1.94099 1.94057 1.83216 1.91644 1.91587 1.91620 1.93644 1.93677 1.80899 1.91396 1.93300 1.93294 3.19358 3.14160 3.13967 -0.00146 1.07418 -1.06728 -3.13823 0.00448 -3.13730 1.06248 -1.06995 3.13781 0.00184 -3.13956 -3.14019 0.00159 3.13990 -0.00190 -0.00123 3.14015 3.14106 -0.00045 -0.00070 3.14098 -0.00006 -3.14145 3.14151 0.00012 0.00099 -3.14098 -3.14059 0.00063 3.14019 -0.00151 -0.00142 3.14006 -0.00060 3.14138 3.14091 -0.00030</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="98">-0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00005 -0.00002 -0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="98">0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00008 -0.00019 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00004 -0.00003 0.00003 0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="98">-0.00005 -0.00002 -0.00003 0.00004 0.00003 0.00002 -0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00003 0.00000 0.00003 0.00000 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00009 -0.00006 -0.00004 0.00000 0.00004 -0.00006 0.00007 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00007 -0.00002 0.00004 -0.00002 0.00003 0.00003 -0.00006 -0.00003 0.00006 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00006 0.00001 -0.00002 0.00000 0.00005 0.00002 -0.00024 -0.00018 0.00017 0.00015 0.00015 0.00112 0.00096 -0.00069 -0.00067 -0.00070 -0.00001 0.00016 -0.00006 0.00010 -0.00012 -0.00008 -0.00006 -0.00003 0.00007 0.00009 -0.00007 -0.00005 -0.00001 -0.00005 0.00000 -0.00004 0.00004 0.00001 0.00004 0.00000 0.00002 0.00005 0.00003 0.00006 0.00000 0.00004 -0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="98">-0.00005 0.00000 -0.00004 0.00005 0.00001 0.00003 -0.00003 -0.00001 -0.00005 0.00000 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00008 -0.00007 -0.00003 0.00000 0.00003 -0.00007 0.00006 0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00004 0.00007 -0.00003 0.00005 -0.00002 0.00003 0.00004 -0.00007 -0.00001 0.00008 -0.00006 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00006 0.00000 -0.00003 -0.00001 0.00013 -0.00017 -0.00022 -0.00017 0.00015 0.00015 0.00014 0.00108 0.00093 -0.00066 -0.00064 -0.00067 -0.00001 0.00015 -0.00006 0.00010 -0.00011 -0.00007 -0.00006 -0.00002 0.00007 0.00009 -0.00007 -0.00005 -0.00001 -0.00005 -0.00001 -0.00004 0.00004 0.00000 0.00004 0.00000 0.00004 0.00002 0.00005 0.00002 0.00000 0.00004 -0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="98">2.65542 2.77396 2.61694 2.79447 2.39807 2.25884 2.71855 2.65928 2.68824 2.68888 2.68666 2.78549 2.06842 2.64202 2.06686 2.06751 2.80823 2.09129 2.09129 2.07775 2.08106 2.08099 2.07941 2.05097 2.16327 2.04588 2.15663 2.08068 2.22737 1.98045 2.07536 2.08363 2.12028 2.07928 2.11580 2.09171 2.07568 2.12133 2.04015 2.12171 2.08958 2.07650 2.11710 2.18110 2.07078 2.03131 1.94099 1.94057 1.83219 1.91644 1.91585 1.91619 1.93643 1.93678 1.80905 1.91395 1.93297 1.93294 3.19372 3.14143 3.13945 -0.00163 1.07433 -1.06713 -3.13809 0.00556 -3.13637 1.06182 -1.07059 3.13714 0.00182 -3.13942 -3.14026 0.00169 3.13979 -0.00198 -0.00128 3.14014 3.14113 -0.00036 -0.00076 3.14093 -0.00008 -3.14150 3.14150 0.00008 0.00103 -3.14098 -3.14055 0.00063 3.14023 -0.00149 -0.00138 3.14009 -0.00060 3.14141 3.14089 -0.00029</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">0.000047 0.000011 0.001693 0.000499</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.202006e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 2 3 4 5 5 6 7 7 7 8 9 9 10 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">5 12 6 13 11 14 6 8 9 8 10 11 15 10 16 17 14 18 19 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.4052 1.4679 1.3848 1.4787 1.269 1.1953 1.4386 1.4072 1.4226 1.4229 1.4217 1.474 1.0946 1.3981 1.0937 1.0941 1.4861 1.1067 1.1067 1.0995 1.1013 1.1012 1.1004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">5 6 1 1 6 2 2 5 8 8 10 5 5 7 6 6 10 7 7 9 3 3 7 1 1 1 18 18 19 2 2 2 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">12 13 6 8 8 5 9 9 10 11 11 7 15 15 10 16 16 9 17 17 7 14 14 18 19 20 19 20 20 21 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">117.5165 123.95 117.2222 123.5655 119.2123 127.6228 113.4685 118.9087 119.3833 121.4823 119.1345 121.2283 119.8483 118.9234 121.5449 116.8889 121.5662 119.7224 118.9724 121.3051 124.9687 118.6423 116.389 111.2105 111.1864 104.9749 109.804 109.7711 109.7903 110.9501 110.9689 103.6474 109.6617 110.7527 110.7496</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">182.9789</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">12 12 5 5 5 13 13 6 6 6 1 1 8 8 1 1 6 6 2 2 5 5 10 10 11 11 8 8 11 11 8 8 10 10 6 6 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">5 5 12 12 12 6 6 13 13 13 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="37">6 8 18 19 20 5 9 21 22 23 2 9 2 9 7 15 7 15 10 16 10 16 5 15 5 15 9 17 9 17 3 14 3 14 7 17 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="37">179.89 -0.0837 61.5459 -61.1507 -179.8075 0.2564 -179.7542 60.8755 -61.3034 179.7833 0.1053 -179.8836 -179.9198 0.0914 179.9029 -0.1091 -0.0704 179.9176 179.9697 -0.0257 -0.0399 179.9647 -0.0037 -179.9918 179.995 0.0069 0.0564 -179.9649 -179.9423 0.0364 179.9197 -0.0864 -0.0816 179.9123 -0.0343 179.9875 179.9609</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.163297"
                                 y3="1.264946"
                                 z3="-0.118664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.016455"
                                 y3="-1.447184"
                                 z3="-0.270609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.29584"
                                 y3="-1.351089"
                                 z3="0.419498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.374716"
                                 y3="2.030666"
                                 z3="0.511114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.204964"
                                 y3="0.269074"
                                 z3="-0.035191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.716809"
                                 y3="-1.064949"
                                 z3="-0.120133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.037442"
                                 y3="-0.618577"
                                 z3="0.191039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.158157"
                                 y3="0.482803"
                                 z3="0.118723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.831203"
                                 y3="-2.150633"
                                 z3="-0.046843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.5363"
                                 y3="-1.925597"
                                 z3="0.107688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.495194"
                                 y3="-0.446949"
                                 z3="0.354245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.706623"
                                 y3="2.638244"
                                 z3="-0.038267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.042013"
                                 y3="-0.421084"
                                 z3="-0.361275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.977054"
                                 y3="0.951414"
                                 z3="0.441153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.551746"
                                 y3="1.497119"
                                 z3="0.183894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.231203"
                                 y3="-3.163596"
                                 z3="-0.11266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.227189"
                                 y3="-2.773828"
                                 z3="0.164758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.037437"
                                 y3="2.868588"
                                 z3="-0.872542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.236192"
                                 y3="2.828982"
                                 z3="0.930879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.652062"
                                 y3="3.188911"
                                 z3="-0.130393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.862185"
                                 y3="0.211667"
                                 z3="-1.237055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.059898"
                                 y3="0.172471"
                                 z3="0.559085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.949697"
                                 y3="-1.0257"
                                 z3="-0.474443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H9NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.11189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9NO3/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,9,8,14,7,11,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,12.1/rA:23OOO1N1C3C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;;s1;s2s5;;s5s7;s6;s7s9;s3s7;s1;s2;s4s11;s8;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2233479 0.4477732 0.3292053</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.11947 -0.05354 -0.03284 -0.01559 0.01395 0.04733 0.04917 0.07255 0.07914 0.08755 0.10726 0.11156 0.13698 0.14664 0.15110 0.15165 0.16431 0.17246 0.17474 0.18939 0.19695 0.19968 0.22555 0.23593 0.23723 0.24379 0.24663 0.26224 0.26954 0.28177 0.28357 0.28792 0.30281 0.31209 0.31543 0.33205 0.34096 0.34755 0.36291 0.36922 0.38443 0.38683 0.40292 0.41207 0.41881 0.42242 0.43579 0.44796 0.45016 0.47143 0.48592 0.49496 0.53356 0.56118 0.57928 0.59830 0.60394 0.61974 0.63519 0.64056 0.69791 0.71560 0.71722 0.74168 0.78818 0.79722 0.82018 0.83031 0.83405 0.86018 0.86721 0.89795 0.94469 0.95776 0.98647 1.00730 1.02648 1.04242 1.05003 1.07603 1.08255 1.09433 1.10400 1.11442 1.13020 1.19018 1.19950 1.29985 1.34730 1.35506 1.44935 1.65945 1.76338 1.79812 22.23361 22.47576 22.50240 22.53148 22.55593 22.58796 22.60241 22.66944 22.71292 22.77879 31.48573 41.52097 41.53550 41.55682</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dictRef="g:orbitalcoeff"
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                     </list>
                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                             dictRef="g:totaloccup"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.0270 -1.8694 -0.7213</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.5001 5.0455 2.4547 -8.0270 -1.8694 -0.7213</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-79.3651 15.1617 -16.9185 -24.4926 7.6419 -20.1098 12.8257 10.5407 -10.0626 -2.0578</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2868.9706 -1079.2069 -128.7470 -108.0103 -168.2761 -160.8672 -26.3643 -144.3595 -17.5862 -769.3407 -484.6336 -220.8199 -12.5748 -65.9128 -26.1738</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 y3="1.325682"
                                 z3="-0.112306">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.046576"
                                 y3="-1.45871"
                                 z3="-0.273451">
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                              </property>
                           </atom>
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                                 id="a3"
                                 x3="3.378299"
                                 y3="-1.357079"
                                 z3="0.432918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.420494"
                                 y3="2.094046"
                                 z3="0.503788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.215241"
                                 y3="0.275933"
                                 z3="-0.034717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.727594"
                                 y3="-1.065647"
                                 z3="-0.119887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.068014"
                                 y3="-0.626886"
                                 z3="0.195163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.169387"
                                 y3="0.47378"
                                 z3="0.120151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.816872"
                                 y3="-2.155782"
                                 z3="-0.042834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.557444"
                                 y3="-1.951182"
                                 z3="0.112177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.519253"
                                 y3="-0.426121"
                                 z3="0.357234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.630661"
                                 y3="2.697235"
                                 z3="-0.023616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.181431"
                                 y3="-0.517085"
                                 z3="-0.383633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.986548"
                                 y3="0.982405"
                                 z3="0.435205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.57061"
                                 y3="1.490106"
                                 z3="0.184721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.241996"
                                 y3="-3.161234"
                                 z3="-0.110594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.254353"
                                 y3="-2.792523"
                                 z3="0.171195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.934012"
                                 y3="2.917652"
                                 z3="-0.854755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.125778"
                                 y3="2.872861"
                                 z3="0.945376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.519003"
                                 y3="3.340294"
                                 z3="-0.102462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.068135"
                                 y3="0.134818"
                                 z3="-1.26394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.271835"
                                 y3="0.099105"
                                 z3="0.524565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.055492"
                                 y3="-1.17597"
                                 z3="-0.496299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                        </bondArray>
                        <formula concise="C10H9NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.11189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9NO3/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,9,8,14,7,11,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,12.1/rA:23OOO1N1C3C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;;s1;s2s5;;s5s7;s6;s7s9;s3s7;s1;s2;s4s11;s8;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 2.930790 0.000000 6.165573 6.464387 0.000000 5.653120 7.419513 3.452110 0.000000 1.405216 2.533727 4.897552 5.008548 0.000000 2.427699 1.384845 5.143993 6.072515 1.438609 0.000000 3.773337 4.223906 2.434569 3.610109 2.466004 2.847313 0.000000 2.478226 3.772514 3.707692 3.652688 1.407239 2.454789 1.422892 0.000000 3.727260 2.347483 4.296943 6.026201 2.464143 1.422585 2.438638 2.813159 0.000000 4.254149 3.657895 2.900527 4.971346 2.850268 2.461589 1.421734 2.455827 1.398082 0.000000 5.005548 5.695828 1.269003 2.680477 3.820072 4.321151 1.473998 2.527429 3.779088 2.496910 0.000000 1.467917 4.397627 6.460306 5.114309 2.456705 3.765361 4.287247 2.864367 4.920813 5.139457 5.207896 0.000000 2.758926 1.478747 7.649957 8.086703 3.090130 2.528200 5.282397 4.490571 3.757889 4.975881 6.742130 4.119210 0.000000 5.173245 6.546742 2.372057 1.195307 4.286602 5.169698 2.515594 2.879992 4.954063 3.822411 1.486065 4.946694 7.368778 0.000000 2.737916 4.689294 4.006392 2.930594 2.170630 3.450566 2.174667 1.094564 3.907607 3.442078 2.738411 2.519158 5.189772 2.481383 0.000000 4.577113 2.486286 4.989740 7.052251 3.438109 2.151134 3.442754 3.906222 1.093735 2.179871 4.674046 5.871992 3.963124 5.945438 5.000772 0.000000 5.348232 4.524904 2.576847 5.355496 3.944200 3.458156 2.173771 3.442163 2.177434 1.094085 2.689691 6.204732 5.918885 4.161764 4.336888 2.539117 0.000000 2.134230 4.894220 6.207048 4.635266 2.780329 4.127526 4.204068 2.853146 5.139326 5.183140 4.957295 1.106659 4.750273 4.558506 2.319975 6.132005 6.200614 0.000000 2.133932 4.892598 6.200138 4.633589 2.777161 4.124174 4.198068 2.848516 5.134125 5.176760 4.951308 1.106660 4.753421 4.554704 2.316968 6.126899 6.193623 1.810870 0.000000 2.048843 4.830944 7.558447 6.099041 3.330870 4.476489 5.356659 3.936230 5.753926 6.124566 6.307237 1.099497 4.209762 6.013304 3.612670 6.625760 7.205870 1.804652 1.804864 0.000000 2.537390 2.136348 7.781674 7.939962 3.109648 2.868468 5.393440 4.470704 4.160368 5.257478 6.807095 3.747755 1.101251 7.305755 5.045135 4.492352 6.241620 4.211214 4.586439 3.744852 0.000000 2.535453 2.136558 7.788030 7.946832 3.112368 2.871433 5.399032 4.475309 4.164520 5.262668 6.813423 3.745208 1.101220 7.312478 5.049718 4.495906 6.247011 4.581243 4.215267 3.737765 1.800422 0.000000 3.856143 2.040918 8.486758 9.139776 4.131417 3.350934 6.186835 5.513714 4.373964 5.698793 7.659475 5.191784 1.100367 8.378585 6.262969 4.316572 6.547743 5.820037 5.823582 5.194760 1.811715 1.811656 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1820599 0.4342648 0.3189069</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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 5253 NPrTT= 27349 LenC2= 4842 LenP2D= 16685.</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= 158 RedAO= T EigKep= 4.57D-04 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23.</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">-665.763149546472</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.824516389186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061366842715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.885744878528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061228489341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.583574735338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.302170143190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.941194818194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.357620082856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.966056788047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024861969853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.968028080841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001971292794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.968490864645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000462783804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.968513664747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022800102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.968522760257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009095509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.968522893166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000132910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.968523051486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.968523003061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000048426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.968523084990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.968523104208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.968523104692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.968523104708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.968523104722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.968523104739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-665.968523105</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.636975699227e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.215036053737e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.055608927320e+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=81000785.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95384 IEndB=       95384 NGot=   402653184 MDV=   323662160</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   323662160 LenY=   323636755</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=  12561 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">-2.45534177e+00 5.83623809e-01 -2.57199949e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001514253 0.005995266 0.000307774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002404234 -0.002523714 -0.000328181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055890763 -0.063174495 0.004580258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034194973 0.090322736 0.005954508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009520932 -0.009331995 -0.001238162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010002988 -0.007213429 0.000936769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010852725 0.004883945 0.001306877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005137954 0.004813634 0.000704590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010603815 -0.004656158 0.001045513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000817487 -0.016254419 -0.000288422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050480944 0.053202810 -0.004221719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012882313 0.000997466 -0.001386836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018180059 -0.007469235 -0.002160153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033739600 -0.079923369 -0.005669056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001627061 0.002578466 0.000221473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002290006 -0.000284918 -0.000249222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001066169 0.001719389 0.000159539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005728858 0.004719999 -0.004101470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004683456 0.004468533 0.005437479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002824228 0.008076595 0.000490418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004351864 0.002776938 -0.001241532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004533808 0.002796634 0.000380464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006560970 0.003479321 -0.000640909</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.090322736</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021311311</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-665.984702074659</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.984731892777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029818119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.984731580742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000312036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.984731943896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000363154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.984732492916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000549020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.984732575082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.984732575863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.984732576067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.984732576108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.984732576098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-665.984732576</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.628160638132e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.187295742031e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.042312009772e+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=81000785.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95384 IEndB=       95384 NGot=   402653184 MDV=   323662160</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   323662160 LenY=   323636755</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=  12561 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="158">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="158">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="158">-18.820391 -18.820013 -18.778153 -14.039869 -10.028286 -10.002222 -9.996715 -9.972657 -9.964597 -9.962224 -9.941758 -9.938913 -9.930158 -9.929188 -1.002983 -0.986081 -0.972245 -0.855194 -0.806997 -0.731841 -0.712654 -0.674706 -0.661278 -0.622551 -0.582293 -0.553272 -0.513790 -0.485780 -0.475047 -0.455227 -0.440996 -0.422822 -0.422721 -0.409948 -0.398801 -0.395521 -0.387805 -0.376333 -0.365016 -0.345396 -0.326549 -0.321041 -0.315288 -0.314362 -0.313017 -0.293873 -0.292863 -0.240326 -0.232864 -0.207322 -0.129205 -0.058723 -0.040982 -0.032046 0.002463 0.034706 0.035746 0.070235 0.075312 0.083208 0.101255 0.103149 0.136140 0.140413 0.145931 0.146756 0.156517 0.161630 0.167096 0.181757 0.187181 0.202108 0.214047 0.230039 0.233334 0.241438 0.248549 0.253282 0.261204 0.277020 0.279698 0.281826 0.293030 0.303216 0.317099 0.328282 0.336498 0.347753 0.358210 0.359522 0.380653 0.384757 0.390476 0.396215 0.413841 0.420467 0.423476 0.431219 0.451990 0.464582 0.476011 0.495651 0.510328 0.544164 0.570962 0.583136 0.597037 0.608168 0.632082 0.633406 0.686086 0.713748 0.715241 0.734418 0.779669 0.792504 0.797625 0.808369 0.822863 0.835549 0.859371 0.886677 0.933345 0.942673 0.981443 0.999400 1.020515 1.021168 1.038472 1.068100 1.070047 1.088488 1.098642 1.114697 1.130455 1.185515 1.198915 1.291804 1.331613 1.356108 1.439743 1.662037 1.743638 1.769296 22.225044 22.463467 22.495105 22.509716 22.545683 22.576874 22.591350 22.658642 22.700735 22.759088 31.466961 41.517203 41.526447 41.541734</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="158">29.116330 29.116517 29.117040 22.047714 15.956318 15.956544 15.956046 15.958251 15.947488 15.958230 15.952945 15.952733 15.954198 15.954156 2.480419 2.629614 2.618061 2.259627 1.596352 1.734995 1.705919 1.645601 1.699192 1.747850 1.520020 1.713983 1.447433 1.749212 1.570744 1.502538 1.188943 1.267278 1.214291 1.443954 1.639894 1.261441 1.853831 1.613356 1.180340 1.495614 2.005978 1.959473 1.730631 1.541425 1.699627 1.653220 2.190510 1.492060 2.406372 2.003722 1.971144 1.528675 1.788460 1.929479 2.013369 1.986760 2.014431 1.254794 1.566186 1.706859 2.028504 1.273980 1.440290 1.887670 1.810805 1.157126 1.788506 1.580203 1.204089 1.347296 2.058206 1.055801 1.751815 1.225498 1.845097 1.384568 1.287709 1.740066 1.372358 1.780960 1.761664 1.289706 2.062556 1.572728 1.352738 1.291216 1.701689 1.392255 2.223883 1.963715 2.291299 1.476193 1.974293 2.081792 1.520456 1.508319 2.303699 2.133978 1.511300 2.131644 1.990125 1.499443 2.595017 2.439839 2.211739 2.839986 1.988956 2.349874 2.365986 1.946732 2.710363 2.218060 2.767366 2.444260 2.595684 2.762558 3.481645 2.517217 2.766042 2.817672 2.903746 2.911964 2.738882 2.823089 2.942213 3.017172 2.508448 3.107463 2.656350 2.709772 2.549326 2.838378 2.933418 3.018042 3.036109 2.805463 2.842914 3.236647 3.395265 3.195020 2.969511 5.146873 5.377894 5.421304 57.413672 57.411278 57.390814 57.393842 57.406459 57.406569 57.399521 57.389562 57.399959 57.382601 80.059412 105.843916 105.842330 105.840689</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.628160638132D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1440.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-28T10:44:56.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O N C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.299509 -0.229932 -0.146016 0.033944 0.261170 0.193039 0.354909 -0.451608 -0.335019 -0.382522 0.063830 -0.537478 -0.501343 -0.258002 0.269154 0.267435 0.277102 0.235492 0.235531 0.243995 0.239098 0.239079 0.227652</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="45">-10.00222 -9.99671 -9.97266 -9.96460 -9.96222 -9.94176 -9.93891 -9.93016 -9.92919 -1.00298 -0.98608 -0.97225 -0.85519 -0.80700 -0.73184 -0.71265 -0.67471 -0.66128 -0.62255 -0.58229 -0.55327 -0.51379 -0.48578 -0.47505 -0.45523 -0.44100 -0.42282 -0.42272 -0.40995 -0.39880 -0.39552 -0.38780 -0.37633 -0.36502 -0.34540 -0.32655 -0.32104 -0.31529 -0.31436 -0.31302 -0.29387 -0.29286 -0.24033 -0.23286 -0.20732</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.12920 -0.05872 -0.04098 -0.03205 0.00246 0.03471 0.03575 0.07024 0.07531 0.08321 0.10126 0.10315 0.13614 0.14041 0.14593 0.14676 0.15652 0.16163 0.16710 0.18176 0.18718 0.20211 0.21405 0.23004 0.23333 0.24144 0.24855 0.25328 0.26120 0.27702 0.27970 0.28183 0.29303 0.30322 0.31710 0.32828 0.33650 0.34775 0.35821 0.35952 0.38065 0.38476 0.39048 0.39622 0.41384 0.42047 0.42348 0.43122 0.45199 0.46458 0.47601 0.49565 0.51033 0.54416 0.57096 0.58314 0.59704 0.60817 0.63208 0.63341 0.68609 0.71375 0.71524 0.73442 0.77967 0.79250 0.79763 0.80837 0.82286 0.83555 0.85937 0.88668 0.93334 0.94267 0.98144 0.99940 1.02052 1.02117 1.03847 1.06810 1.07005 1.08849 1.09864 1.11470 1.13046 1.18551 1.19891 1.29180 1.33161 1.35611 1.43974 1.66204 1.74364 1.76930 22.22504 22.46347 22.49510 22.50972 22.54568 22.57687 22.59135 22.65864 22.70074 22.75909 31.46696 41.51720 41.52645 41.54173</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="158">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="158">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="158">-18.82039 -18.82001 -18.77815 -14.03987 -10.02829 -10.00222 -9.99671 -9.97266 -9.96460 -9.96222 -9.94176 -9.93891 -9.93016 -9.92919 -1.00298 -0.98608 -0.97225 -0.85519 -0.80700 -0.73184 -0.71265 -0.67471 -0.66128 -0.62255 -0.58229 -0.55327 -0.51379 -0.48578 -0.47505 -0.45523 -0.44100 -0.42282 -0.42272 -0.40995 -0.39880 -0.39552 -0.38780 -0.37633 -0.36502 -0.34540 -0.32655 -0.32104 -0.31529 -0.31436 -0.31302 -0.29387 -0.29286 -0.24033 -0.23286 -0.20732 -0.12920 -0.05872 -0.04098 -0.03205 0.00246 0.03471 0.03575 0.07024 0.07531 0.08321 0.10126 0.10315 0.13614 0.14041 0.14593 0.14676 0.15652 0.16163 0.16710 0.18176 0.18718 0.20211 0.21405 0.23004 0.23333 0.24144 0.24855 0.25328 0.26120 0.27702 0.27970 0.28183 0.29303 0.30322 0.31710 0.32828 0.33650 0.34775 0.35821 0.35952 0.38065 0.38476 0.39048 0.39622 0.41384 0.42047 0.42348 0.43122 0.45199 0.46458 0.47601 0.49565 0.51033 0.54416 0.57096 0.58314 0.59704 0.60817 0.63208 0.63341 0.68609 0.71375 0.71524 0.73442 0.77967 0.79250 0.79763 0.80837 0.82286 0.83555 0.85937 0.88668 0.93334 0.94267 0.98144 0.99940 1.02052 1.02117 1.03847 1.06810 1.07005 1.08849 1.09864 1.11470 1.13046 1.18551 1.19891 1.29180 1.33161 1.35611 1.43974 1.66204 1.74364 1.76930 22.22504 22.46347 22.49510 22.50972 22.54568 22.57687 22.59135 22.65864 22.70074 22.75909 31.46696 41.51720 41.52645 41.54173</array>
                        <matrix cols="158"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                        </list>
                     </module>
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                                dictRef="g:totaloccup"
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               <property>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.70370115e+00 5.65956105e-01 -2.83823524e-01</array>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H9N1O3)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.7037012 0.5659561 -0.2838235</array>
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               </module>
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                     </property>
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                  <atom elementType="O"
                        id="a2"
                        x3="-3.04657609"
                        y3="-1.45871049"
                        z3="-0.27345118"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.37829856"
                        y3="-1.35707869"
                        z3="0.43291764"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.42049367"
                        y3="2.094046"
                        z3="0.50378765"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.21524075"
                        y3="0.27593316"
                        z3="-0.03471663"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.72759411"
                        y3="-1.06564688"
                        z3="-0.11988658"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.06801352"
                        y3="-0.62688625"
                        z3="0.19516286"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.16938721"
                        y3="0.4737797"
                        z3="0.12015084"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.81687162"
                        y3="-2.15578215"
                        z3="-0.04283392"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.55744365"
                        y3="-1.95118154"
                        z3="0.11217715"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.51925305"
                        y3="-0.42612107"
                        z3="0.3572342"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.63066067"
                        y3="2.69723533"
                        z3="-0.02361565"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.18143051"
                        y3="-0.51708473"
                        z3="-0.38363255"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.98654834"
                        y3="0.9824047"
                        z3="0.43520547"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.57061034"
                        y3="1.4901065"
                        z3="0.1847212"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.241996"
                        y3="-3.16123439"
                        z3="-0.11059404"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.25435335"
                        y3="-2.79252286"
                        z3="0.17119482"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.93401246"
                        y3="2.91765187"
                        z3="-0.85475477"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.1257784"
                        y3="2.87286131"
                        z3="0.94537607"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.51900347"
                        y3="3.34029426"
                        z3="-0.10246212"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.06813509"
                        y3="0.13481784"
                        z3="-1.2639402"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.271835"
                        y3="0.09910535"
                        z3="0.52456487"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.05549185"
                        y3="-1.17597032"
                        z3="-0.49629853"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.11189999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H9NO3/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,9,8,14,7,11,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,12.1/rA:23OOO1N1C3C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;;s1;s2s5;;s5s7;s6;s7s9;s3s7;s1;s2;s4s11;s8;s9;s10;s12;s12;s12;s13;s13;s13;/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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000269435</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H9NO3)]</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="-2.14618"
                        y3="1.32568"
                        z3="-0.11231"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.04658"
                        y3="-1.45871"
                        z3="-0.27345"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.3783"
                        y3="-1.35708"
                        z3="0.43292"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.42049"
                        y3="2.09405"
                        z3="0.50379"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.21524"
                        y3="0.27593"
                        z3="-0.03472"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.72759"
                        y3="-1.06565"
                        z3="-0.11989"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.06801"
                        y3="-0.62689"
                        z3="0.19516"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.16939"
                        y3="0.47378"
                        z3="0.12015"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.81687"
                        y3="-2.15578"
                        z3="-0.04283"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.55744"
                        y3="-1.95118"
                        z3="0.11218"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.51925"
                        y3="-0.42612"
                        z3="0.35723"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.63066"
                        y3="2.69724"
                        z3="-0.02362"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.18143"
                        y3="-0.51709"
                        z3="-0.38363"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.98655"
                        y3="0.98241"
                        z3="0.43521"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.57061"
                        y3="1.49011"
                        z3="0.18472"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.2420"
                        y3="-3.16123"
                        z3="-0.11059"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.25435"
                        y3="-2.79252"
                        z3="0.1712"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.93401"
                        y3="2.91765"
                        z3="-0.85476"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.12578"
                        y3="2.87286"
                        z3="0.94538"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.5190"
                        y3="3.34029"
                        z3="-0.10246"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.06813"
                        y3="0.13482"
                        z3="-1.26394"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.27184"
                        y3="0.09911"
                        z3="0.52457"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.05549"
                        y3="-1.17597"
                        z3="-0.4963"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
               </bondArray>
               <formula concise="C10H9NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.11189999999993</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/C10H9NO3/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,9,8,14,7,11,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,12.1/rA:23OOO1N1C3C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;;s1;s2s5;;s5s7;s6;s7s9;s3s7;s1;s2;s4s11;s8;s9;s10;s12;s12;s12;s13;s13;s13;/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-6861.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=000269435-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">000269435</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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">0.000142 0.000040 0.013602 0.004289</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">-7.373945e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">816.1829120815</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">50</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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="-2.146176"
                                 y3="1.325682"
                                 z3="-0.112306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.046576"
                                 y3="-1.45871"
                                 z3="-0.273451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.378299"
                                 y3="-1.357079"
                                 z3="0.432918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.420494"
                                 y3="2.094046"
                                 z3="0.503788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.215241"
                                 y3="0.275933"
                                 z3="-0.034717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.727594"
                                 y3="-1.065647"
                                 z3="-0.119887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.068014"
                                 y3="-0.626886"
                                 z3="0.195163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.169387"
                                 y3="0.47378"
                                 z3="0.120151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.816872"
                                 y3="-2.155782"
                                 z3="-0.042834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.557444"
                                 y3="-1.951182"
                                 z3="0.112177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.519253"
                                 y3="-0.426121"
                                 z3="0.357234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.630661"
                                 y3="2.697235"
                                 z3="-0.023616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.181431"
                                 y3="-0.517085"
                                 z3="-0.383633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.986548"
                                 y3="0.982405"
                                 z3="0.435205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.57061"
                                 y3="1.490106"
                                 z3="0.184721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.241996"
                                 y3="-3.161234"
                                 z3="-0.110594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.254353"
                                 y3="-2.792523"
                                 z3="0.171195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.934012"
                                 y3="2.917652"
                                 z3="-0.854755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.125778"
                                 y3="2.872861"
                                 z3="0.945376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.519003"
                                 y3="3.340294"
                                 z3="-0.102462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.068135"
                                 y3="0.134818"
                                 z3="-1.26394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.271835"
                                 y3="0.099105"
                                 z3="0.524565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.055492"
                                 y3="-1.17597"
                                 z3="-0.496299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                        </bondArray>
                        <formula concise="C10H9NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.11189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9NO3/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,9,8,14,7,11,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,12.1/rA:23OOO1N1C3C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;;s1;s2s5;;s5s7;s6;s7s9;s3s7;s1;s2;s4s11;s8;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 2.930789 0.000000 6.165574 6.464387 0.000000 5.653120 7.419513 3.452110 0.000000 1.405216 2.533726 4.897552 5.008549 0.000000 2.427699 1.384844 5.143994 6.072515 1.438609 0.000000 3.773338 4.223906 2.434569 3.610108 2.466005 2.847313 0.000000 2.478226 3.772514 3.707693 3.652689 1.407239 2.454789 1.422892 0.000000 3.727260 2.347482 4.296944 6.026201 2.464143 1.422584 2.438639 2.813160 0.000000 4.254150 3.657895 2.900527 4.971346 2.850269 2.461590 1.421734 2.455828 1.398082 0.000000 5.005548 5.695828 1.269004 2.680477 3.820072 4.321151 1.473997 2.527430 3.779089 2.496910 0.000000 1.467917 4.397626 6.460307 5.114309 2.456705 3.765361 4.287248 2.864366 4.920813 5.139458 5.207896 0.000000 2.758926 1.478747 7.649958 8.086704 3.090130 2.528201 5.282398 4.490571 3.757889 4.975882 6.742131 4.119210 0.000000 5.173245 6.546741 2.372058 1.195307 4.286602 5.169698 2.515593 2.879992 4.954063 3.822411 1.486065 4.946694 7.368778 0.000000 2.737916 4.689293 4.006393 2.930595 2.170630 3.450565 2.174667 1.094563 3.907606 3.442078 2.738411 2.519158 5.189772 2.481382 0.000000 4.577113 2.486286 4.989740 7.052251 3.438109 2.151134 3.442754 3.906222 1.093735 2.179871 4.674045 5.871992 3.963124 5.945437 5.000771 0.000000 5.348232 4.524904 2.576848 5.355496 3.944200 3.458155 2.173771 3.442164 2.177434 1.094084 2.689692 6.204732 5.918885 4.161764 4.336888 2.539116 0.000000 2.134231 4.894220 6.207049 4.635266 2.780329 4.127526 4.204068 2.853146 5.139326 5.183140 4.957295 1.106660 4.750274 4.558505 2.319975 6.132005 6.200614 0.000000 2.133932 4.892598 6.200138 4.633588 2.777161 4.124174 4.198068 2.848515 5.134124 5.176760 4.951307 1.106660 4.753421 4.554703 2.316968 6.126898 6.193622 1.810871 0.000000 2.048843 4.830943 7.558447 6.099041 3.330870 4.476488 5.356658 3.936229 5.753925 6.124566 6.307236 1.099497 4.209762 6.013303 3.612669 6.625759 7.205869 1.804652 1.804864 0.000000 2.537389 2.136348 7.781675 7.939962 3.109647 2.868467 5.393441 4.470704 4.160368 5.257478 6.807095 3.747755 1.101251 7.305755 5.045134 4.492352 6.241620 4.211214 4.586439 3.744852 0.000000 2.535453 2.136557 7.788031 7.946832 3.112367 2.871433 5.399033 4.475308 4.164520 5.262668 6.813423 3.745208 1.101221 7.312478 5.049718 4.495905 6.247010 4.581244 4.215267 3.737765 1.800422 0.000000 3.856142 2.040918 8.486759 9.139777 4.131417 3.350935 6.186836 5.513714 4.373964 5.698793 7.659475 5.191783 1.100366 8.378585 6.262968 4.316572 6.547743 5.820037 5.823582 5.194759 1.811715 1.811656 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H9NO3</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="1.842413"
                                 y3="1.524082"
                                 z3="-0.002471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.935312"
                                 y3="-1.19531"
                                 z3="0.000305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.521073"
                                 y3="-1.516857"
                                 z3="-0.001951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.79652"
                                 y3="1.924237"
                                 z3="0.006088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.979283"
                                 y3="0.415192"
                                 z3="-0.00098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.584568"
                                 y3="-0.889885"
                                 z3="-0.000688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.251411"
                                 y3="-0.636086"
                                 z3="-0.000868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.423938"
                                 y3="0.52146"
                                 z3="-0.000321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.744186"
                                 y3="-2.03771"
                                 z3="-0.001724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.649265"
                                 y3="-1.924009"
                                 z3="-0.002182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.721678"
                                 y3="-0.531294"
                                 z3="-0.000072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.231644"
                                 y3="2.858898"
                                 z3="-0.005276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.011343"
                                 y3="-0.181008"
                                 z3="0.006751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.285865"
                                 y3="0.843505"
                                 z3="0.003331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.895461"
                                 y3="1.509251"
                                 z3="0.00083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.239053"
                                 y3="-3.013088"
                                 z3="-0.002067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.291886"
                                 y3="-2.809479"
                                 z3="-0.003183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.617512"
                                 y3="3.020106"
                                 z3="0.901117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.61305"
                                 y3="3.01378"
                                 z3="-0.909737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.07928"
                                 y3="3.559175"
                                 z3="-0.0096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.952945"
                                 y3="0.449275"
                                 z3="0.90791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.9610"
                                 y3="0.452645"
                                 z3="-0.892491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.933718"
                                 y3="-0.781026"
                                 z3="0.009714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                        </bondArray>
                        <formula concise="C10H9NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.11189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9NO3/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,9,8,14,7,11,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,12.1/rA:23OOO1N1C3C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;;s1;s2s5;;s5s7;s6;s7s9;s3s7;s1;s2;s4s11;s8;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1820600 0.4342647 0.3189069</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= 5253 NPrTT= 27349 LenC2= 4842 LenP2D= 16685.</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= 158 RedAO= T EigKep= 4.57D-04 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23.</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">-665.784762757515</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.835290062124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050527304609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.867929409623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032639347499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.590500815554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.277428594070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.961366465484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.370865649930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.975761628075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014395162591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.983046842037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007285213962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.984516318252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001469476215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.984611870054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095551802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.984623347202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011477148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.984734096292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110749091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.984733851542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000244750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.984734225864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000374322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.984734314846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.984734356682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.984734362098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.984734362350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.984734362420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.984734362421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-665.984734362</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.628161478506e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.187295970440e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.042312176146e+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=81001045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95644 IEndB=       95644 NGot=   402653184 MDV=   323661900</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   323661900 LenY=   323636495</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=  12561 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 402652792 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=80912356.</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= 12561 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 7.50D-15 1.39D-09 XBig12= 1.12D+03 2.84D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 7.50D-15 1.39D-09 XBig12= 4.72D+02 4.54D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 7.50D-15 1.39D-09 XBig12= 1.86D+00 1.63D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 7.50D-15 1.39D-09 XBig12= 1.26D-03 5.60D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 7.50D-15 1.39D-09 XBig12= 4.12D-07 6.99D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 7.50D-15 1.39D-09 XBig12= 3.66D-11 1.07D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.50D-15 1.39D-09 XBig12= 5.15D-15 1.07D-08.</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 345 with 72 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 138.01 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">214.152 -4.794 141.509 -0.001 0.062 58.367</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">518.800 -5.069 301.352 0.005 0.251 87.786</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">PT901.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-28T10:48:55.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-18.82038 -18.82002 -18.77815 -14.03986 -10.02828 -10.00221 -9.99671 -9.97266 -9.96459 -9.96222 -9.94175 -9.93891 -9.93015 -9.92918 -1.00298 -0.98608 -0.97224 -0.85519 -0.80700 -0.73184 -0.71265 -0.67470 -0.66128 -0.62255 -0.58229 -0.55327 -0.51379 -0.48578 -0.47504 -0.45523 -0.44100 -0.42282 -0.42272 -0.40995 -0.39880 -0.39552 -0.38780 -0.37633 -0.36501 -0.34539 -0.32655 -0.32104 -0.31529 -0.31436 -0.31302 -0.29387 -0.29286 -0.24033 -0.23287 -0.20732</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.12920 -0.05872 -0.04098 -0.03204 0.00246 0.03470 0.03575 0.07024 0.07531 0.08321 0.10126 0.10315 0.13614 0.14041 0.14593 0.14677 0.15653 0.16163 0.16710 0.18175 0.18719 0.20212 0.21405 0.23004 0.23332 0.24144 0.24858 0.25327 0.26120 0.27703 0.27969 0.28186 0.29304 0.30322 0.31714 0.32832 0.33652 0.34776 0.35821 0.35954 0.38066 0.38480 0.39050 0.39623 0.41384 0.42047 0.42349 0.43122 0.45202 0.46461 0.47601 0.49571 0.51033 0.54414 0.57096 0.58314 0.59704 0.60815 0.63209 0.63338 0.68608 0.71374 0.71525 0.73439 0.77966 0.79249 0.79761 0.80837 0.82285 0.83555 0.85936 0.88666 0.93336 0.94268 0.98143 0.99940 1.02052 1.02117 1.03847 1.06810 1.07005 1.08849 1.09864 1.11474 1.13050 1.18549 1.19892 1.29181 1.33161 1.35611 1.43974 1.66204 1.74368 1.76928 22.22505 22.46347 22.49511 22.50971 22.54569 22.57688 22.59136 22.65865 22.70074 22.75909 31.46696 41.51720 41.52645 41.54173</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O N C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">-0.293397 -0.256267 -0.187214 0.005443 0.252700 0.209655 0.356857 -0.440336 -0.319616 -0.379562 0.075310 -0.536391 -0.491610 -0.234223 0.266028 0.264581 0.280483 0.233951 0.233971 0.247394 0.239593 0.239821 0.232827</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.293397 -0.256267 -0.187214 0.005443 0.252700 0.209655 0.356857 -0.174307 -0.055035 -0.099078 0.075310 0.178926 0.220631 -0.234223</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">2.67561429e+00 7.42810789e-01 5.88517342e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.14151727e+02 -4.79380375e+00 1.41508681e+02 -7.98432811e-04 6.20286547e-02 5.83671899e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-12.3505 -4.1309 -0.0009 -0.0003 -0.0003 5.8885 9.2210 50.2042 95.7735</array>
                     </module>
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               <property>
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                        <array dataType="xsd:double" id="a1.41" size="3">-0.000038807 0.000071864 0.000002540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000010829 0.000001925 0.000010509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000022078 0.000033646 0.000014542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000017456 0.000029868 -0.000011694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000007949 -0.000000004 -0.000007889</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.046576"
                        y3="-1.45871"
                        z3="-0.273451"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.378299"
                        y3="-1.357079"
                        z3="0.432918"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.420494"
                        y3="2.094046"
                        z3="0.503788"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.215241"
                        y3="0.275933"
                        z3="-0.034717"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.727594"
                        y3="-1.065647"
                        z3="-0.119887"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.068014"
                        y3="-0.626886"
                        z3="0.195163"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.169387"
                        y3="0.47378"
                        z3="0.120151"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.816872"
                        y3="-2.155782"
                        z3="-0.042834"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.557444"
                        y3="-1.951182"
                        z3="0.112177"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.519253"
                        y3="-0.426121"
                        z3="0.357234"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.630661"
                        y3="2.697235"
                        z3="-0.023616"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.181431"
                        y3="-0.517085"
                        z3="-0.383633"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.986548"
                        y3="0.982405"
                        z3="0.435205"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.57061"
                        y3="1.490106"
                        z3="0.184721"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.241996"
                        y3="-3.161234"
                        z3="-0.110594"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.254353"
                        y3="-2.792523"
                        z3="0.171195"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.934012"
                        y3="2.917652"
                        z3="-0.854755"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.125778"
                        y3="2.872861"
                        z3="0.945376"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.519003"
                        y3="3.340294"
                        z3="-0.102462"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.068135"
                        y3="0.134818"
                        z3="-1.26394"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.271835"
                        y3="0.099105"
                        z3="0.524565"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.055492"
                        y3="-1.17597"
                        z3="-0.496299"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.11189999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H9NO3/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,9,8,14,7,11,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,12.1/rA:23OOO1N1C3C3C3C3C3C3C3CCC2HHHHHHHHH/rB:;;;s1;s2s5;;s5s7;s6;s7s9;s3s7;s1;s2;s4s11;s8;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
