<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000192669</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.61526"
                        y3="2.61496"
                        z3="1.66696"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.96975"
                        y3="1.96253"
                        z3="1.93219"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.1160"
                        y3="0.56165"
                        z3="-1.25686"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.90525"
                        y3="-1.25539"
                        z3="0.04813"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.74359"
                        y3="-2.89269"
                        z3="-1.11896"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.34493"
                        y3="-3.94862"
                        z3="0.27529"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-6.31534"
                        y3="-0.60477"
                        z3="-1.41854"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.34365"
                        y3="-1.05314"
                        z3="1.24882"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.34748"
                        y3="1.63371"
                        z3="1.10693"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.15215"
                        y3="0.3368"
                        z3="1.49566"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.83694"
                        y3="1.40096"
                        z3="0.9361"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.49928"
                        y3="0.53834"
                        z3="0.86797"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.0885"
                        y3="-0.32858"
                        z3="-0.04842"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.07168"
                        y3="-1.51866"
                        z3="-0.1445"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.43216"
                        y3="-1.57609"
                        z3="-0.51163"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.33291"
                        y3="1.01812"
                        z3="1.0699"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.36278"
                        y3="0.22883"
                        z3="-0.41139"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.07625"
                        y3="1.02908"
                        z3="-0.29045"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.49472"
                        y3="1.46647"
                        z3="0.3124"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.29441"
                        y3="0.07872"
                        z3="-0.26092"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.6719"
                        y3="-2.91453"
                        z3="-0.24848"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.40521"
                        y3="-0.17824"
                        z3="-1.26663"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.63658"
                        y3="2.28528"
                        z3="0.18416"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.06707"
                        y3="0.06744"
                        z3="-1.59524"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.52159"
                        y3="0.6291"
                        z3="-1.3868"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.63428"
                        y3="1.85007"
                        z3="-0.6677"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.21557"
                        y3="0.47256"
                        z3="2.6110"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.56979"
                        y3="1.68514"
                        z3="-0.11172"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.61102"
                        y3="-0.81647"
                        z3="-0.85234"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.55592"
                        y3="-1.70319"
                        z3="-1.60648"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.92295"
                        y3="-2.45976"
                        z3="-0.0455"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.10823"
                        y3="-1.69392"
                        z3="1.92099"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.4871"
                        y3="0.04218"
                        z3="1.60281"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.09418"
                        y3="2.45082"
                        z3="1.63285"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.38469"
                        y3="2.06348"
                        z3="-0.56016"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.98031"
                        y3="0.34157"
                        z3="0.58559"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.97893"
                        y3="2.53615"
                        z3="2.58647"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.3197"
                        y3="-1.11362"
                        z3="-1.81456"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.71948"
                        y3="3.21556"
                        z3="0.73597"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.82544"
                        y3="2.88751"
                        z3="1.6099"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.49922"
                        y3="-0.44286"
                        z3="-2.39416"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.36763"
                        y3="1.07796"
                        z3="-1.92728"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.44672"
                        y3="0.69976"
                        z3="-2.16782"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.33999"
                        y3="0.33607"
                        z3="-2.04153"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.53511"
                        y3="2.4488"
                        z3="-0.79983"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.07841"
                        y3="-1.50697"
                        z3="-0.45477"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.18402"
                        y3="-3.78244"
                        z3="-1.20933"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.15794"
                        y3="-1.4773"
                        z3="-0.97955"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a46" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a47" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a48" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
               </bondArray>
               <formula concise="C 17 H 22 N 2 O 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.1910999999998</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/C17H22N2O7/c20-6-11(21)14(22)16(24)15(23)13-12-8(5-10(19-13)17(25)26)7-3-1-2-4-9(7)18-12/h1-4,10-11,13-16,18-25H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,22,23,15,24,17,13,19,14,20,12,10,18,11,16,21,9,8,7,4,3,1,2,5,6/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.3,17.3,26.1/rA:48OOOOOO1ONNCCC3C3CCCC3CC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s1s10;s9s10;s12;s8;s13s14;s2s11;s13;s3s16;s9s17;s4s18;s5s6s14;s17;s19;s7s20;s22;s23s25;s10;s11;s14;s15;s15;s8;s16;s9;s18;s20;s1;s22;s23;s2;s24;s24;s3;s25;s26;s4;s5;s7;/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-3651.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=000192669.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000192669</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 22 22 23 23 24 24 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">11 37 16 40 18 43 20 46 21 47 21 24 48 10 14 32 12 19 34 11 12 27 16 28 13 15 17 15 21 29 30 31 18 33 19 22 20 35 23 24 36 25 38 26 39 41 42 26 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.4343 0.992 1.4286 0.9901 1.4403 0.9789 1.4237 0.9999 1.3808 0.9969 1.2044 1.4287 0.9893 1.4962 1.494 1.0328 1.4058 1.4055 1.0042 1.5569 1.4998 1.1254 1.55 1.1181 1.3923 1.4838 1.4374 1.5491 1.523 1.1336 1.1091 1.1131 1.5502 1.1226 1.4398 1.4085 1.5453 1.1126 1.4109 1.5419 1.1208 1.3829 1.0874 1.3822 1.0848 1.105 1.1053 1.4215 1.0883 1.0897</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">11 16 18 20 21 24 10 10 14 12 12 19 8 8 8 11 11 12 1 1 1 10 10 16 9 9 10 12 12 15 8 8 8 15 15 21 13 13 13 14 14 30 2 2 2 11 11 18 13 13 19 3 3 3 16 16 20 9 9 17 4 4 4 18 18 24 5 5 6 17 17 25 19 19 26 7 7 7 20 20 41 22 22 26 23 23 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 2 3 4 5 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">37 40 43 46 47 48 14 32 32 19 34 34 11 12 27 12 27 27 10 16 28 16 28 28 10 13 13 15 17 17 15 21 29 21 29 29 14 30 31 30 31 31 11 18 33 18 33 33 19 22 22 16 20 35 20 35 35 17 23 23 18 24 36 24 36 36 6 14 14 25 38 38 26 39 39 20 41 42 41 42 42 26 44 44 25 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">110.3923 110.8631 110.6937 110.6485 112.7008 109.3187 112.5196 108.9055 109.5127 107.6784 124.8082 126.7823 111.4173 110.6966 107.1128 109.1696 108.0329 110.3627 107.29 108.316 103.0316 114.4135 111.0247 111.9812 125.1336 109.98 124.8839 122.8046 107.4522 129.7419 114.1616 106.112 107.6213 109.4164 109.6859 109.731 108.9211 110.8027 109.9798 110.2749 110.9911 105.855 108.6062 108.1333 103.1176 112.6622 112.847 110.9066 106.7162 134.2154 119.0684 105.4748 109.803 108.8984 110.9085 110.6234 110.9695 108.1593 130.0095 121.8247 111.4062 108.5405 102.8913 112.5186 110.6482 110.4044 119.8953 109.537 130.56 118.7832 119.7596 121.4571 117.2225 120.8825 121.8949 109.5258 108.7297 103.2809 111.8084 112.9248 110.1655 121.4314 120.1428 118.4259 121.6693 119.8964 118.4343</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="141">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="141">37 37 37 40 40 40 43 43 43 46 46 46 47 47 48 48 48 14 14 14 32 32 32 10 10 10 32 32 32 19 19 34 34 12 12 34 34 8 8 8 12 12 12 27 27 27 8 8 11 11 27 27 1 1 1 10 10 10 28 28 28 9 9 10 10 12 12 12 17 17 17 12 12 15 15 8 8 8 21 21 21 29 29 29 8 8 15 15 29 29 2 2 2 11 11 11 33 33 33 13 13 22 22 13 13 19 19 3 3 3 16 16 16 35 35 35 9 9 17 17 4 4 4 18 18 18 36 36 36 17 17 38 38 19 19 39 39 22 22 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="141">1 1 1 2 2 2 3 3 3 4 4 4 5 5 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="141">11 11 11 16 16 16 18 18 18 20 20 20 21 21 24 24 24 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 15 15 15 15 15 15 17 17 17 17 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="141">10 16 28 11 18 33 16 20 35 18 24 36 6 14 20 41 42 11 12 27 11 12 27 15 21 29 15 21 29 10 13 10 13 17 23 17 23 1 16 28 1 16 28 1 16 28 9 13 9 13 9 13 2 18 33 2 18 33 2 18 33 15 17 15 17 14 30 31 14 30 31 19 22 19 22 13 30 31 13 30 31 13 30 31 5 6 5 6 5 6 3 20 35 3 20 35 3 20 35 9 23 9 23 25 38 25 38 4 24 36 4 24 36 4 24 36 26 39 26 39 7 41 42 7 41 42 7 41 42 26 44 26 44 25 45 25 45 23 45 23 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="141">-73.2376 50.7505 169.5219 54.5876 -67.9631 174.529 -169.0963 71.3484 -50.3406 -43.1683 81.2587 -161.7409 1.9755 -178.929 -50.3262 72.1162 -170.8804 80.1968 -41.488 -161.8536 -158.1885 80.1267 -40.2389 61.2869 -178.1269 -60.7103 -59.9818 60.6044 178.0211 -178.7672 0.6879 -8.0162 171.4389 -1.1475 179.7889 -171.6637 9.2728 156.1643 35.9831 -91.9569 -81.269 158.5498 30.6099 38.7704 -81.4108 150.6492 -168.0281 12.5962 68.9743 -110.4014 -49.6204 131.0039 -3.0213 116.7431 -116.7056 116.5868 -123.6488 2.9025 -115.9608 3.8035 130.3549 -179.5722 0.0501 -0.1154 179.5068 15.658 137.131 -106.1831 -163.8734 -42.4004 74.2856 -0.7473 179.3128 178.8399 -1.1001 -45.4653 -167.2594 75.76 -164.1919 74.0141 -42.9665 75.3911 -46.4029 -163.3836 112.6653 -68.3669 -123.7235 55.2443 -3.3339 175.6339 155.5364 -85.6425 37.9377 35.4989 154.32 -82.0998 -92.0839 26.7372 150.3173 1.1718 -179.6724 -178.8775 0.2784 179.6945 -0.3959 -0.2397 179.6699 57.9871 -64.1707 171.8037 -58.1893 179.6529 55.6273 178.4292 56.2714 -67.7542 178.8213 -1.1215 -0.1314 179.9258 67.9681 -52.6198 -177.5361 -168.2676 71.1445 -53.7718 -44.1072 -164.695 70.3886 0.0694 -179.9871 -179.8386 0.1049 -0.0468 179.9732 179.8954 -0.0846 0.0798 -179.9399 -179.8647 0.1156</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="141">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">288</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 20100 NPrTT= 102990 LenC2= 16977 LenP2D= 52650.</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= 304 RedAO= T EigKep= 5.59D-04 NBF= 304</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</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 23 out of a maximum of 288</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="138">0.00054 0.00219 0.00357 0.00438 0.00589 0.00635 0.00669 0.00876 0.01162 0.01232 0.01307 0.01386 0.01559 0.01670 0.01720 0.01738 0.01792 0.01877 0.01949 0.01974 0.02018 0.02034 0.02076 0.02142 0.02160 0.02204 0.02522 0.02955 0.03726 0.03913 0.04011 0.04119 0.04336 0.04651 0.04784 0.04907 0.04950 0.05080 0.05135 0.05392 0.05647 0.05775 0.05825 0.06071 0.06298 0.07041 0.07480 0.07628 0.07681 0.08015 0.08424 0.08708 0.09651 0.10047 0.11513 0.13648 0.13957 0.14992 0.15576 0.15939 0.15997 0.16000 0.16001 0.16012 0.16014 0.16225 0.16406 0.16637 0.16942 0.17035 0.17686 0.18408 0.18772 0.19178 0.19639 0.20313 0.21596 0.22002 0.22392 0.22587 0.23298 0.23912 0.24371 0.24658 0.24788 0.25105 0.26384 0.27020 0.27681 0.28071 0.28995 0.29124 0.29560 0.30298 0.31106 0.31190 0.31397 0.31523 0.31779 0.32236 0.32283 0.32613 0.32694 0.33058 0.33228 0.33301 0.34840 0.35000 0.35059 0.35149 0.35341 0.35526 0.36783 0.37517 0.38892 0.40597 0.40976 0.41118 0.41438 0.41832 0.42329 0.42422 0.43190 0.43556 0.44534 0.45841 0.46992 0.47263 0.47450 0.48049 0.48235 0.48989 0.49399 0.49486 0.50259 0.51761 0.85353 0.97127</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.74187696D-07.</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">0.00051002 0.00000021</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000018 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="278">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141</array>
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                     </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">0.000093 0.000019 0.002529 0.000510</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">-2.498881e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 22 22 23 23 24 24 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">11 37 16 40 18 43 20 46 21 47 21 24 48 10 14 32 12 19 34 11 12 27 16 28 13 15 17 15 21 29 30 31 18 33 19 22 20 35 23 24 36 25 38 26 39 41 42 26 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.4797 0.997 1.4778 0.9943 1.4798 0.9907 1.4716 1.0017 1.4109 0.9966 1.2481 1.4568 0.9979 1.4895 1.4966 1.03 1.4009 1.4005 1.0209 1.5679 1.5087 1.111 1.563 1.0998 1.3965 1.5114 1.4505 1.5558 1.5243 1.1033 1.108 1.1083 1.5497 1.1017 1.445 1.4199 1.5448 1.1152 1.4114 1.5462 1.1051 1.409 1.0961 1.4105 1.0957 1.1187 1.1046 1.4266 1.0958 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">11 16 18 20 21 24 10 10 14 12 12 19 8 8 8 11 11 12 1 1 1 10 10 16 9 9 10 12 12 15 8 8 8 15 15 21 13 13 13 14 14 30 2 2 2 11 11 18 13 13 19 3 3 3 16 16 20 9 9 17 4 4 4 18 18 24 5 5 6 17 17 25 19 19 26 7 7 7 20 20 41 22 22 26 23 23 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 2 3 4 5 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">37 40 43 46 47 48 14 32 32 19 34 34 11 12 27 12 27 27 10 16 28 16 28 28 10 13 13 15 17 17 15 21 29 21 29 29 14 30 31 30 31 31 11 18 33 18 33 33 19 22 22 16 20 35 20 35 35 17 23 23 18 24 36 24 36 36 6 14 14 25 38 38 26 39 39 20 41 42 41 42 42 26 44 44 25 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">106.2288 108.4705 109.4054 110.671 108.9138 105.2542 114.5616 110.7354 110.3751 108.8258 122.6279 127.6629 113.4499 110.2789 106.046 110.0955 105.7128 111.1118 107.6289 111.3645 104.9726 112.2064 109.6917 110.6849 124.5299 109.9105 125.457 122.2673 106.7877 130.8234 112.8963 106.1185 106.6104 112.1248 110.399 108.3992 107.5552 110.7667 112.6822 109.8391 109.4617 106.531 111.411 109.3412 104.6973 113.5304 108.7998 108.65 107.0533 133.9931 118.9496 107.1363 110.0129 109.5181 111.3379 109.3259 109.4685 107.4168 130.3899 122.1932 110.9809 108.2171 105.5486 113.424 109.1294 109.2313 121.134 112.3486 126.5044 118.994 120.6347 120.3711 117.5807 121.5278 120.8915 109.8462 110.2156 106.7916 110.5633 110.9559 108.3898 121.111 119.7344 119.1546 121.1712 119.4702 119.3585</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="140">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="140">37 37 37 40 40 40 43 43 43 46 46 46 47 47 48 48 48 14 14 14 32 32 32 10 10 10 32 32 32 19 19 34 34 12 12 34 34 8 8 8 12 12 12 27 27 27 8 8 11 11 27 27 1 1 1 10 10 10 28 28 28 9 9 10 10 12 12 12 17 17 17 12 12 15 15 8 8 8 21 21 21 29 29 29 8 8 15 15 29 29 2 2 2 11 11 11 33 33 33 13 13 22 22 13 13 19 19 3 3 3 16 16 16 35 35 35 9 9 17 17 4 4 4 18 18 18 36 36 36 17 17 38 38 19 19 39 39 22 22 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="140">1 1 1 2 2 2 3 3 3 4 4 4 5 5 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="140">11 11 11 16 16 16 18 18 18 20 20 20 21 21 24 24 24 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 15 15 15 15 15 15 17 17 17 17 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="140">10 16 28 11 18 33 16 20 35 18 24 36 6 14 20 41 42 11 12 27 11 12 27 15 21 29 15 21 29 10 13 10 13 17 23 17 23 1 16 28 1 16 28 1 16 28 9 13 9 13 9 13 2 18 33 2 18 33 2 18 33 15 17 15 17 14 30 31 14 30 31 19 22 19 22 13 30 31 13 30 31 13 30 31 5 6 5 6 5 6 3 20 35 3 20 35 3 20 35 9 23 9 23 25 38 25 38 4 24 36 4 24 36 4 24 36 26 39 26 39 7 41 42 7 41 42 7 41 42 26 44 26 44 25 45 25 45 23 45 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="140">-85.6251 37.7514 157.5688 69.4219 -56.8853 -173.1452 -177.7474 61.0849 -59.2757 -30.0541 95.006 -148.1536 1.811 -176.9638 -36.9704 85.092 -157.3736 86.6414 -37.3827 -157.7691 -147.7437 88.2322 -32.1542 62.1617 -174.6346 -59.2264 -63.6412 59.5625 174.9707 -176.6272 -0.1428 -6.6365 169.8479 -0.3547 179.7066 -169.6988 10.3625 163.8463 40.9857 -82.4721 -72.0299 165.1095 41.6517 48.0598 -74.8009 161.7413 -177.0686 6.9903 56.9922 -118.9489 -59.7758 124.2831 -6.7738 117.1957 -121.6945 113.9526 -122.0778 -0.9681 -123.1482 0.8214 121.9311 -175.8148 0.5764 0.6295 177.0207 19.9901 140.0333 -100.7379 -155.4424 -35.3991 83.8296 -0.7782 179.9871 175.1887 -4.0461 -49.5577 -170.1874 73.1773 -169.3616 70.0087 -46.6265 69.6602 -50.9695 -167.6048 88.3335 -90.3619 -147.9788 33.3259 -25.8536 155.451 161.9766 -77.6964 43.3802 36.8896 157.2166 -81.7068 -84.3042 36.0229 157.0995 0.698 -179.3572 -179.9312 0.0137 179.0501 -1.1159 -0.1139 179.7201 50.9636 -71.1111 166.8688 -67.6527 170.2725 48.2524 171.3542 49.2794 -72.7407 -179.9365 0.0366 0.1326 -179.8943 46.6614 -75.1938 164.5088 170.2613 48.406 -71.8913 -67.7754 170.3693 50.072 0.0674 179.989 -179.767 0.1546 -0.1806 179.9169 179.8461 -0.0564 0.0844 179.9869 -179.8376</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="140">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.615255"
                                 y3="2.614955"
                                 z3="1.666957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.969751"
                                 y3="1.962534"
                                 z3="1.932187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.116005"
                                 y3="0.561654"
                                 z3="-1.256855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.905245"
                                 y3="-1.255386"
                                 z3="0.048127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.743593"
                                 y3="-2.892693"
                                 z3="-1.118962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.344932"
                                 y3="-3.94862"
                                 z3="0.275289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.31534"
                                 y3="-0.604769"
                                 z3="-1.418543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.34365"
                                 y3="-1.053145"
                                 z3="1.248815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.347477"
                                 y3="1.633712"
                                 z3="1.106929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.152145"
                                 y3="0.336799"
                                 z3="1.495662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.836944"
                                 y3="1.40096"
                                 z3="0.936096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.499284"
                                 y3="0.538337"
                                 z3="0.867966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.088502"
                                 y3="-0.328577"
                                 z3="-0.048416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.071682"
                                 y3="-1.518659"
                                 z3="-0.144499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.432157"
                                 y3="-1.57609"
                                 z3="-0.511634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.332914"
                                 y3="1.018125"
                                 z3="1.069899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.362778"
                                 y3="0.228834"
                                 z3="-0.41139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.076249"
                                 y3="1.029079"
                                 z3="-0.290449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.494721"
                                 y3="1.466471"
                                 z3="0.312395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.294406"
                                 y3="0.078724"
                                 z3="-0.260922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.671895"
                                 y3="-2.914527"
                                 z3="-0.248484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.405214"
                                 y3="-0.178237"
                                 z3="-1.266632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.63658"
                                 y3="2.285284"
                                 z3="0.184155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.067072"
                                 y3="0.067443"
                                 z3="-1.595239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.521591"
                                 y3="0.629099"
                                 z3="-1.386802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.634281"
                                 y3="1.850067"
                                 z3="-0.667703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.215567"
                                 y3="0.472558"
                                 z3="2.610996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.569794"
                                 y3="1.68514"
                                 z3="-0.111716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.611016"
                                 y3="-0.816466"
                                 z3="-0.852335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.555915"
                                 y3="-1.703186"
                                 z3="-1.606483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.922945"
                                 y3="-2.459764"
                                 z3="-0.045502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.108229"
                                 y3="-1.693916"
                                 z3="1.920988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.487102"
                                 y3="0.042178"
                                 z3="1.602806">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.094179"
                                 y3="2.450817"
                                 z3="1.632854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.384688"
                                 y3="2.06348"
                                 z3="-0.560162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.980305"
                                 y3="0.341573"
                                 z3="0.585589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.978932"
                                 y3="2.536147"
                                 z3="2.586468">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.319699"
                                 y3="-1.113623"
                                 z3="-1.814557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.719477"
                                 y3="3.215564"
                                 z3="0.73597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.825436"
                                 y3="2.887509"
                                 z3="1.609901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.499221"
                                 y3="-0.442861"
                                 z3="-2.394157">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.367625"
                                 y3="1.077964"
                                 z3="-1.927279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.44672"
                                 y3="0.699761"
                                 z3="-2.167824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.339994"
                                 y3="0.336065"
                                 z3="-2.041526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.535111"
                                 y3="2.448804"
                                 z3="-0.799828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.078413"
                                 y3="-1.506972"
                                 z3="-0.454773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.18402"
                                 y3="-3.782441"
                                 z3="-1.209328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.15794"
                                 y3="-1.477303"
                                 z3="-0.979545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a46" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a47" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a48" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 22 N 2 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.1910999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H22N2O7/c20-6-11(21)14(22)16(24)15(23)13-12-8(5-10(19-13)17(25)26)7-3-1-2-4-9(7)18-12/h1-4,10-11,13-16,18-25H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,22,23,15,24,17,13,19,14,20,12,10,18,11,16,21,9,8,7,4,3,1,2,5,6/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.3,17.3,26.1/rA:48OOOOOO1ONNCCC3C3CCCC3CC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s1s10;s9s10;s12;s8;s13s14;s2s11;s13;s3s16;s9s17;s4s18;s5s6s14;s17;s19;s7s20;s22;s23s25;s10;s11;s14;s15;s15;s8;s16;s9;s18;s20;s1;s22;s23;s2;s24;s24;s3;s25;s26;s4;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3551401 0.1183335 0.1009137</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="304">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <matrix cols="1"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7440 2.0504 -1.3051</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5419</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-179.4400 -145.9226 -144.7895</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8776 5.4757 10.6152</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-22.7226 10.7948 11.9278 0.8776 5.4757 10.6152</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">239.8509 5.7688 7.1916 -23.0895 6.1680 -6.6535 24.5459 -4.8114 -15.0646 12.7011</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11508.5432 -2709.5569 -1136.5055 -404.6874 -480.0341 -420.0493 -82.4215 31.8388 -245.3824 -1803.9733 -1986.2870 -581.8456 -55.1800 97.6130 -212.5584</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.447896"
                                 y3="2.658383"
                                 z3="1.496846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.961114"
                                 y3="1.975482"
                                 z3="1.967466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.247609"
                                 y3="0.464452"
                                 z3="-1.353392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.060198"
                                 y3="-1.258756"
                                 z3="-0.009122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.886852"
                                 y3="-2.84577"
                                 z3="-1.040939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.168745"
                                 y3="-4.089778"
                                 z3="-0.1082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.418507"
                                 y3="-0.710568"
                                 z3="-1.271943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.340651"
                                 y3="-1.103301"
                                 z3="1.048527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.296155"
                                 y3="1.634473"
                                 z3="0.994225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.138988"
                                 y3="0.273489"
                                 z3="1.353276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.80746"
                                 y3="1.398688"
                                 z3="0.808891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.537095"
                                 y3="0.469849"
                                 z3="0.821373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.234762"
                                 y3="-0.438291"
                                 z3="0.022188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.088297"
                                 y3="-1.63062"
                                 z3="-0.284848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.633456"
                                 y3="-1.752933"
                                 z3="-0.418811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.317471"
                                 y3="1.049949"
                                 z3="1.011989">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
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                                 x3="3.50147"
                                 y3="0.184505"
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.130092"
                                 y3="1.027347"
                                 z3="-0.307317">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.50689"
                                 y3="1.491217"
                                 z3="0.305115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.403242"
                                 y3="0.163438"
                                 z3="-0.168583">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.61071"
                                 y3="-2.974659"
                                 z3="-0.453175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.626792"
                                 y3="-0.218335"
                                 z3="-1.078327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.59381"
                                 y3="2.381535"
                                 z3="0.171066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.369743"
                                 y3="0.295988"
                                 z3="-1.368204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.712592"
                                 y3="0.669066"
                                 z3="-1.215825">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.696147"
                                 y3="1.955164"
                                 z3="-0.598785">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.114718"
                                 y3="0.369224"
                                 z3="2.459925">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.590861"
                                 y3="1.583283"
                                 z3="-0.253464">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.309427"
                                 y3="-0.933975"
                                 z3="-1.04231">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.903324"
                                 y3="-1.975344"
                                 z3="-1.470222">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.989843"
                                 y3="-2.610282"
                                 z3="0.186354">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.070427"
                                 y3="-1.757558"
                                 z3="1.796714">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.392108"
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                                 z3="1.488731">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.914864"
                                 y3="2.482534"
                                 z3="1.415714">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.416243"
                                 y3="2.069507"
                                 z3="-0.582419">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.93338"
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                                 z3="0.758924">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.958543"
                                 y3="2.663776"
                                 z3="2.353187">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
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                                 y3="-1.205213"
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.587094"
                                 y3="3.369412"
                                 z3="0.645061">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.024945"
                                 y3="2.872371"
                                 z3="1.542917">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.815321"
                                 y3="0.185496"
                                 z3="-2.333559">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.870909"
                                 y3="1.280348"
                                 z3="-1.364864">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.723316"
                                 y3="0.468263"
                                 z3="-2.222404">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.587303"
                                 y3="0.370557"
                                 z3="-1.804554">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.556332"
                                 y3="2.622358"
                                 z3="-0.724396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.202444"
                                 y3="-1.47065"
                                 z3="-0.481007">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.316153"
                                 y3="-3.744299"
                                 z3="-1.081361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.969745"
                                 y3="-1.523108"
                                 z3="-0.905645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a46" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a47" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a48" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 22 N 2 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.1910999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H22N2O7/c20-6-11(21)14(22)16(24)15(23)13-12-8(5-10(19-13)17(25)26)7-3-1-2-4-9(7)18-12/h1-4,10-11,13-16,18-25H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,22,23,15,24,17,13,19,14,20,12,10,18,11,16,21,9,8,7,4,3,1,2,5,6/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.3,17.3,26.1/rA:48OOOOOO1ONNCCC3C3CCCC3CC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s1s10;s9s10;s12;s8;s13s14;s2s11;s13;s3s16;s9s17;s4s18;s5s6s14;s17;s19;s7s20;s22;s23s25;s10;s11;s14;s15;s15;s8;s16;s9;s18;s20;s1;s22;s23;s2;s24;s24;s3;s25;s26;s4;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.760834 2.652936 0.000000 5.983574 7.147691 4.816275 6.181578 3.912463 3.258743 8.419730 3.484247 4.388461 4.017744 4.891503 3.371128 2.167872 2.195056 1.108044 5.755770 2.925927 5.975265 4.211922 6.785384 2.890222 3.264650 5.377261 7.620162 4.644152 5.531166 4.913468 4.512792 2.482706 0.000000 5.951369 6.979511 5.457179 6.202244 4.073140 2.633472 8.742762 2.906121 4.331792 3.619876 4.927910 3.177332 2.191913 2.190353 1.108279 5.712436 3.216204 6.299984 4.374680 6.977897 2.702710 3.778138 5.630197 8.063905 5.155491 5.932658 4.190785 4.943628 3.099397 1.776196 0.000000 4.442177 4.724492 4.427259 4.407734 3.540604 3.012908 7.128181 1.029979 4.213143 2.089412 3.388348 2.914920 3.194261 2.091461 2.794957 3.680638 4.579927 4.641573 5.057331 5.130878 2.614429 5.718298 6.444372 6.505114 6.957529 7.264716 2.235471 3.954150 2.965716 3.823087 2.750475 0.000000 3.245564 2.055127 2.874446 2.600799 3.885319 4.971006 4.942304 2.398876 4.970369 2.543727 2.183218 4.006533 4.879198 3.486380 4.809280 1.101652 6.163736 2.169547 6.184548 2.608089 4.018846 7.478770 7.478681 4.133311 8.565759 8.565673 2.706152 2.932803 3.425044 5.598853 5.293956 2.964310 0.000000 2.370683 4.933224 5.391362 7.192272 6.991353 7.061093 9.320111 4.252104 1.020904 2.835051 2.992325 2.132334 3.251994 4.811059 4.624268 4.486419 3.283661 5.526119 2.179606 6.914237 6.297001 4.568313 2.955690 8.099178 4.963507 4.316761 2.965971 3.142207 4.760450 5.310503 5.239630 4.697332 4.942260 0.000000 3.671676 2.591890 2.129861 3.438122 5.168097 6.979106 4.149439 4.710198 5.941932 4.428574 3.031747 5.391205 6.211960 5.105026 6.335399 2.188364 7.175043 1.115196 7.003706 2.185984 5.773329 8.376787 8.051463 2.752997 9.257325 9.113122 4.961300 2.885725 4.345654 6.741425 7.191468 5.612592 3.062389 5.708225 0.000000 5.055528 2.772988 3.416955 2.063691 4.832922 6.635337 2.769091 4.855680 7.330335 5.109987 4.234757 6.470819 7.259969 5.533479 7.024675 2.696604 8.506556 2.174070 8.516830 1.105080 5.644124 9.757758 9.739553 2.176606 10.829869 10.821624 5.327532 4.601698 5.150723 7.587683 7.589481 5.438875 2.672086 7.174744 2.595460 0.000000 0.997050 2.152399 4.498605 5.530554 6.537350 7.231369 7.371497 4.034204 3.674140 2.813871 2.002030 3.658958 5.025293 5.147517 5.823208 2.499987 5.756775 3.804183 5.050701 4.947420 6.307820 7.160853 5.972432 6.238097 7.824369 7.314449 2.535400 2.845573 4.989445 6.658091 6.419021 4.543854 3.095821 3.027899 3.874432 4.822776 0.000000 7.089886 8.972710 7.103436 8.850218 6.762870 5.802616 11.087033 5.633091 4.485411 5.570120 6.495565 4.262063 2.987707 4.757905 3.273050 7.763543 2.191774 8.193298 3.470542 9.264209 5.662143 1.096105 3.980717 10.137127 2.179111 3.462337 6.260897 6.080776 4.997036 2.857581 3.478799 5.818514 7.778641 5.470295 8.763316 9.999724 7.857401 0.000000 5.155794 7.788918 7.690629 9.829727 9.131432 8.878340 11.893039 6.667129 2.894879 5.465523 5.745590 4.212011 4.518853 6.790008 6.007846 7.292980 3.498245 8.120791 2.193175 9.579479 8.274691 3.980398 1.095727 10.613094 3.467205 2.185692 5.683045 5.550569 6.733667 6.343773 6.535507 7.021725 7.770191 2.919121 8.200601 9.959831 5.845485 5.076408 0.000000 2.586328 0.994347 3.845898 4.532856 6.377201 7.704257 5.681298 4.822429 5.490679 4.098856 2.761843 5.206240 6.398250 5.771475 6.851460 2.025740 7.297846 2.615059 6.790037 3.488159 6.633300 8.658664 7.756824 4.539874 9.423893 9.026938 4.118753 3.288388 5.342818 7.541033 7.553002 5.498166 2.883588 4.956800 2.305376 3.184908 2.229364 9.229589 7.680906 0.000000 6.313602 5.014074 2.762551 2.838852 4.408556 6.694839 2.121359 5.755187 7.984157 6.176218 5.235434 7.098425 7.459378 5.616134 7.000749 4.263710 8.559012 2.766652 8.827610 2.203955 5.585801 9.533739 9.981357 1.118706 10.598118 10.799636 6.878700 4.911890 4.819089 7.110188 7.776670 6.583968 4.527439 8.039205 2.928038 3.105687 6.556081 9.602432 10.364116 5.044978 0.000000 6.284699 4.478230 3.714044 3.400554 5.744779 7.932978 2.066940 6.487681 8.508328 6.672400 5.511600 7.766278 8.401163 6.719547 8.149314 4.281290 9.494809 2.948643 9.527666 2.198323 6.826856 10.608011 10.634004 1.104601 11.600577 11.612022 7.161486 5.404248 5.994778 8.429078 8.907004 7.271180 4.662111 8.354349 2.694509 2.466868 6.314200 10.815969 10.852364 4.369124 1.803147 0.000000 4.879240 4.459065 0.990703 3.109415 3.616399 5.636615 3.993425 4.341186 6.074688 4.584344 3.704719 5.235999 5.517478 4.008067 5.212305 3.311248 6.517595 2.036074 6.800754 2.670814 4.409874 7.470236 7.932821 2.786200 8.498122 8.702551 5.476170 3.109238 3.030801 5.286095 6.123187 5.305225 3.748229 6.229439 2.394510 3.711224 5.373149 7.594049 8.371446 4.477539 2.113952 3.361874 0.000000 8.101074 10.391159 8.846922 10.920050 9.096107 8.271420 13.061530 7.636024 5.276797 7.180673 7.910098 5.692974 4.789137 6.967875 5.565078 9.364266 3.432987 9.853977 3.898144 11.113567 8.051588 2.172050 3.452697 11.965237 1.095823 2.181516 7.751138 7.443293 7.060290 5.249255 5.829729 7.862783 9.569338 6.054936 10.220126 11.802680 8.915461 2.506726 4.358277 10.481409 11.416388 12.499124 9.320503 0.000000 7.348089 9.911930 9.086340 11.326313 10.064193 9.521509 13.407260 8.036925 4.698795 7.142563 7.620615 5.675864 5.347983 7.753483 6.593274 9.177793 3.930085 9.825723 3.411520 11.245776 9.097617 3.452235 2.170561 12.167898 2.183746 1.095830 7.530664 7.237666 7.738683 6.583738 7.004484 8.333882 9.567665 5.113007 9.988896 11.787700 8.120749 4.354167 2.512250 9.849064 11.740621 12.515890 9.643445 2.497661 0.000000 5.343066 4.234275 2.327527 1.001656 1.983749 4.025190 3.397994 3.265621 6.484805 4.191871 3.953844 5.284407 5.557174 3.300462 4.844531 3.060332 6.907290 2.505073 7.376029 2.051772 2.996649 7.951228 8.720442 2.933481 9.197620 9.535985 4.799768 4.024755 2.995435 5.225145 5.357610 3.883280 2.622630 6.738847 3.548056 2.864862 5.491924 7.933775 9.239649 4.794747 2.962454 3.933179 2.649794 10.048928 10.585162 0.000000 7.150656 6.513617 4.218090 3.220141 0.996638 2.382805 5.105796 3.926054 7.383267 5.300735 5.683267 6.018884 5.732219 3.299008 4.472574 5.231341 7.062048 4.902066 7.952407 4.523220 1.973702 7.786971 9.318906 5.072535 9.162785 9.844476 5.947344 5.660846 3.453462 4.591776 4.629762 4.156169 4.591385 7.931604 5.937970 5.272175 7.396124 7.433184 10.061820 7.153289 4.822565 6.161473 4.383314 9.834967 10.926241 2.513050 0.000000 7.331279 5.435693 4.243250 2.126031 4.293920 6.393381 0.997889 5.973419 9.050134 6.756265 6.174602 7.956577 8.327763 6.090716 7.622237 4.861795 9.642228 3.863476 10.017919 2.416947 5.570547 10.677961 11.313454 1.970552 11.890284 12.177257 7.206155 6.245591 5.692536 7.906231 8.107370 6.493048 4.586665 9.143355 4.419472 2.778949 7.298091 10.648171 11.738325 5.829883 2.508179 2.842537 4.029728 12.730807 13.195467 2.800183 4.279404 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3547326 0.1146809 0.0960637</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= 284 284 285 285 285 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 20100 NPrTT= 102990 LenC2= 16862 LenP2D= 52116.</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= 304 RedAO= T EigKep= 5.96D-04 NBF= 304</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</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= 283 284 284 284 284 MxSgAt= 48 MxSgA2= 48.</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">-1294.95612306987</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.96496602375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008842953881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.34238555599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.377419532243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.24627298730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.096112568700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.43689367632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.190620689021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.44690375931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010010082991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.44740445328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000500693972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.44775937314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000354919863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.44777155928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012186133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.44795861528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000187056005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.44796740765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008792373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.44796607394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001333710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.44796774464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001670693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.44796777947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.44796778113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.44796778129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.44796778136</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">-1295.44796778139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-1295.44796778</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.290492214124e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.062146819440e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.961160711535e+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">IVT=      299542 IEndB=      299542 NGot=   939524096 MDV=   939333915</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939333915 LenY=   939241058</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">Fock matrices will be formed incrementally for  20 cycles.</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">2.92715256e-01 8.06692437e-01 -5.13480471e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017614626 0.031519780 0.008882895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024411557 0.012868539 0.024603860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012796651 -0.009597097 -0.016338764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010429595 -0.027394427 0.004040965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026723521 0.007257507 -0.019333381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028187963 -0.051864235 0.036542624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024077112 -0.011605420 0.000709929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008507122 0.002055027 0.002818557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005194787 -0.016560921 -0.014191547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004025214 -0.004953996 0.000931331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004804469 -0.005034130 -0.007738611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005151915 0.000845519 0.004473604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000768463 0.008718784 0.003525922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003991725 0.002480186 -0.008013639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004619196 -0.011863466 -0.002410716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007477503 -0.011752303 -0.003230325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004071320 0.007727002 0.007066245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005216235 -0.001570074 0.013628463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000052630 0.003914027 0.004028849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007802816 0.021857775 -0.000293261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014374206 0.047138051 -0.025397101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010815186 -0.010233981 -0.000846220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017585338 0.001398025 0.010881271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002415053 0.010626463 0.004095735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014701633 0.007566697 -0.003439392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016390257 -0.002707123 -0.011531623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003791335 -0.001363557 -0.008759054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003377729 -0.008393727 0.009688585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007715146 -0.012907111 0.013006957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001872547 -0.000113002 0.000000280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003392792 -0.000606989 -0.000395604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001848082 -0.002112567 0.000201661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006675517 0.007938007 -0.012220950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004444973 0.010456262 0.006644781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002157921 0.000491257 0.004561137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004009332 0.005566650 -0.011006426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001568712 -0.003346238 0.000019377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000914008 -0.004877651 -0.003644927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001625431 0.006554832 0.003455657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000920411 0.000794150 -0.003157013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009466763 0.001392572 -0.002795761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005201729 0.002079683 0.000126167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001825483 -0.000115191 -0.009164253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003771513 -0.001717279 -0.003192287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003386558 0.002729415 -0.000175947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001340087 -0.001713696 -0.000194846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003532155 -0.000232717 0.002260302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002168577 -0.001339311 0.001276494</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051864235</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011591912</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">-1295.47413397786</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.47414614196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012164098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.47414591405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000227918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.47414625213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000338090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.47414626267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.47414627373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.47414627396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.47414627391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000052</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">-1295.47414627</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.289475000549e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.998964353858e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.930007129138e+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">IVT=      299542 IEndB=      299542 NGot=   939524096 MDV=   939333915</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939333915 LenY=   939241058</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">Fock matrices will be formed incrementally for  20 cycles.</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="304">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304</array>
                     <array dataType="xsd:string" dictRef="x:label" size="304">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="304">-18.833772 -18.796902 -18.794070 -18.788182 -18.781897 -18.765514 -18.753814 -14.033469 -14.010418 -10.055410 -9.984225 -9.968255 -9.964635 -9.962866 -9.957352 -9.957288 -9.954236 -9.933204 -9.932449 -9.909020 -9.900619 -9.899666 -9.898675 -9.896341 -9.895852 -9.892321 -1.036148 -0.974636 -0.964067 -0.956982 -0.939641 -0.937760 -0.913980 -0.894524 -0.855842 -0.758536 -0.735766 -0.724749 -0.715933 -0.683798 -0.669400 -0.660629 -0.637082 -0.620454 -0.597002 -0.566301 -0.562016 -0.551797 -0.546205 -0.526183 -0.511046 -0.499612 -0.485775 -0.476128 -0.469615 -0.466087 -0.459436 -0.443925 -0.441193 -0.436161 -0.431311 -0.427935 -0.417403 -0.408233 -0.403365 -0.398175 -0.389380 -0.387067 -0.382629 -0.378948 -0.374606 -0.367849 -0.359914 -0.357204 -0.348495 -0.343658 -0.335503 -0.326830 -0.321914 -0.313741 -0.305517 -0.300038 -0.293450 -0.291541 -0.289283 -0.287262 -0.278640 -0.264237 -0.256055 -0.252405 -0.249247 -0.240255 -0.237077 -0.213768 -0.199466 -0.193416 -0.173892 -0.076328 -0.040040 -0.016865 -0.007383 0.010918 0.018952 0.028019 0.041037 0.047879 0.059740 0.072800 0.078948 0.090390 0.097170 0.100166 0.102303 0.108632 0.114999 0.118190 0.119176 0.124430 0.126299 0.130387 0.133605 0.137285 0.138356 0.142355 0.145621 0.149656 0.160260 0.162301 0.165938 0.169456 0.173971 0.184168 0.186843 0.196354 0.211959 0.213649 0.215697 0.220123 0.222172 0.227986 0.232335 0.237392 0.248658 0.253953 0.257501 0.267153 0.271213 0.283090 0.287195 0.290835 0.292868 0.300427 0.305752 0.310790 0.316145 0.322613 0.335879 0.342391 0.344578 0.352888 0.356195 0.360888 0.367214 0.369718 0.373876 0.378795 0.385801 0.392172 0.395489 0.400681 0.403595 0.410037 0.410282 0.413586 0.421831 0.426989 0.428852 0.433996 0.443550 0.454883 0.461398 0.466190 0.482276 0.487039 0.492529 0.499471 0.511223 0.512806 0.525079 0.544933 0.555157 0.562884 0.568902 0.586719 0.590084 0.597562 0.603787 0.608931 0.621601 0.626785 0.630168 0.636274 0.641594 0.650619 0.656125 0.670059 0.691624 0.702773 0.707313 0.720893 0.724315 0.741574 0.754358 0.770487 0.784838 0.786858 0.803307 0.812866 0.814819 0.821951 0.833363 0.837044 0.844659 0.858598 0.862387 0.874760 0.885680 0.892357 0.912078 0.919295 0.922547 0.931400 0.938470 0.952401 0.961285 0.967473 0.971084 0.989264 0.997321 1.004010 1.015910 1.018463 1.035263 1.039070 1.045586 1.067713 1.076081 1.086769 1.092734 1.109679 1.124225 1.132497 1.145652 1.159965 1.177823 1.185008 1.195770 1.206559 1.241980 1.262270 1.267315 1.288308 1.313016 1.315760 1.342126 1.437393 1.459022 1.470071 1.507640 1.519483 1.570178 1.626376 1.648846 1.662097 1.683847 1.707673 1.750070 1.819984 22.334704 22.426972 22.436863 22.513151 22.542368 22.561757 22.574467 22.587320 22.603189 22.624285 22.641245 22.647582 22.683728 22.691612 22.709181 22.769593 22.824053 31.515001 31.536025 41.436416 41.474261 41.484946 41.498927 41.503049 41.523199 41.536657</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="304">29.116235 29.118137 29.118252 29.116857 29.118366 29.118249 29.118743 22.044582 22.048539 15.956479 15.958966 15.957839 15.958526 15.958345 15.957317 15.957240 15.958668 15.953348 15.953792 15.956187 15.955150 15.952624 15.953028 15.955044 15.956614 15.956359 2.512525 2.363158 2.478281 2.853380 2.501313 2.646568 2.677662 1.803493 1.745687 1.549314 1.634566 1.690212 1.707777 1.677345 1.641535 1.656643 1.725344 1.666261 1.624585 1.614346 1.630952 1.747057 1.573914 1.478180 1.394867 1.599406 1.311225 1.583267 1.538221 1.410031 1.622068 1.664731 1.438512 1.699751 1.732400 1.505428 1.721626 1.509961 1.470870 1.482490 1.449391 1.533298 1.560748 1.326005 1.482595 1.726437 1.660435 1.515252 1.489310 1.406478 1.651349 1.512734 1.984235 2.097758 1.523219 2.355895 1.946401 1.829086 1.903555 1.201513 2.270574 2.244138 2.234151 2.281049 2.132880 2.237459 1.308958 2.232499 1.814371 1.375860 1.391426 2.364107 1.470419 1.813272 1.559542 1.658825 1.579517 1.594234 1.885931 1.583449 1.502456 1.671518 1.548278 1.574909 1.718984 1.522662 1.473647 1.698039 1.571027 1.568087 1.579353 1.645962 1.835404 1.425555 1.626297 1.246580 1.835533 1.827493 1.484468 1.571823 1.626847 1.333897 2.031186 1.656916 1.706895 1.859668 1.740593 1.764942 1.790435 1.812252 1.804396 1.412423 1.864696 1.728438 1.594938 1.897372 2.080111 1.931590 1.692782 1.643850 1.521353 1.520420 1.396065 2.073657 1.596369 1.670710 1.897503 1.941343 1.759666 1.745510 1.547223 2.112636 1.757952 1.837069 1.847829 1.868392 1.679056 1.985480 1.708277 1.947105 2.098330 1.909236 1.891070 2.002139 1.867056 1.715067 1.819111 2.048454 1.959747 2.065089 2.297588 2.043644 2.182104 2.048558 2.089876 2.295337 2.422087 2.066841 2.282534 2.178593 2.271634 1.660143 1.935383 1.945751 1.994518 2.042021 2.342697 2.321318 2.544872 2.295162 2.400098 2.349758 2.321386 2.748392 2.286007 2.377875 2.541738 2.258385 2.254442 2.463236 2.333766 2.419769 2.582341 2.914027 2.676987 2.572970 2.661226 2.555715 2.528318 2.689487 2.625700 2.770736 2.818489 2.788922 2.884774 2.862351 2.851976 2.915365 2.950214 2.818990 2.757437 2.768241 2.916506 2.865306 2.866932 3.036406 2.787054 2.891912 2.957053 2.845737 2.848132 2.924189 2.841100 2.908153 2.689823 2.752133 2.944473 2.810699 2.845590 2.789510 2.769432 2.839192 2.940020 2.929327 2.900993 2.750572 2.680912 2.853736 2.850527 2.731822 2.879863 2.661374 2.983340 3.013156 3.087622 2.954219 2.993459 2.871843 3.050741 3.261253 3.026006 3.326050 3.606286 3.875145 3.608489 4.633628 4.756116 4.977025 4.680197 5.014229 5.106506 4.989143 57.409577 57.408794 57.412990 57.413266 57.413237 57.403968 57.407615 57.403724 57.390702 57.402026 57.389644 57.385483 57.391169 57.395138 57.395249 57.389055 57.387070 80.071210 80.072224 105.854362 105.850136 105.849203 105.849406 105.845455 105.841438 105.843972</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.289475000549D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT18065.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-18T21:26:01.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.453362 -0.436155 -0.478988 -0.455116 -0.453303 -0.187274 -0.423529 -0.329560 -0.458598 -0.346852 -0.140275 0.213151 0.151673 -0.237195 -0.560396 -0.125281 0.170607 -0.203191 0.177262 -0.130428 0.150489 -0.430891 -0.379372 -0.356802 -0.259781 -0.221390 0.250500 0.280754 0.336572 0.225507 0.247694 0.275083 0.299232 0.313703 0.222522 0.254681 0.349702 0.237704 0.238297 0.341873 0.179166 0.210704 0.359084 0.223022 0.223728 0.397190 0.384431 0.353410</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="92">-18.76551 -18.75381 -14.03347 -14.01042 -10.05541 -9.98423 -9.96825 -9.96463 -9.96287 -9.95735 -9.95729 -9.95424 -9.93320 -9.93245 -9.90902 -9.90062 -9.89967 -9.89867 -9.89634 -9.89585 -9.89232 -1.03615 -0.97464 -0.96407 -0.95698 -0.93964 -0.93776 -0.91398 -0.89452 -0.85584 -0.75854 -0.73577 -0.72475 -0.71593 -0.68380 -0.66940 -0.66063 -0.63708 -0.62045 -0.59700 -0.56630 -0.56202 -0.55180 -0.54620 -0.52618 -0.51105 -0.49961 -0.48578 -0.47613 -0.46962 -0.46609 -0.45944 -0.44392 -0.44119 -0.43616 -0.43131 -0.42793 -0.41740 -0.40823 -0.40336 -0.39818 -0.38938 -0.38707 -0.38263 -0.37895 -0.37461 -0.36785 -0.35991 -0.35720 -0.34850 -0.34366 -0.33550 -0.32683 -0.32191 -0.31374 -0.30552 -0.30004 -0.29345 -0.29154 -0.28928 -0.28726 -0.27864 -0.26424 -0.25606 -0.25240 -0.24925 -0.24025 -0.23708 -0.21377 -0.19947 -0.19342 -0.17389</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="207">-0.07633 -0.04004 -0.01686 -0.00738 0.01092 0.01895 0.02802 0.04104 0.04788 0.05974 0.07280 0.07895 0.09039 0.09717 0.10017 0.10230 0.10863 0.11500 0.11819 0.11918 0.12443 0.12630 0.13039 0.13361 0.13728 0.13836 0.14235 0.14562 0.14966 0.16026 0.16230 0.16594 0.16946 0.17397 0.18417 0.18684 0.19635 0.21196 0.21365 0.21570 0.22012 0.22217 0.22799 0.23234 0.23739 0.24866 0.25395 0.25750 0.26715 0.27121 0.28309 0.28719 0.29083 0.29287 0.30043 0.30575 0.31079 0.31614 0.32261 0.33588 0.34239 0.34458 0.35289 0.35620 0.36089 0.36721 0.36972 0.37388 0.37879 0.38580 0.39217 0.39549 0.40068 0.40360 0.41004 0.41028 0.41359 0.42183 0.42699 0.42885 0.43400 0.44355 0.45488 0.46140 0.46619 0.48228 0.48704 0.49253 0.49947 0.51122 0.51281 0.52508 0.54493 0.55516 0.56288 0.56890 0.58672 0.59008 0.59756 0.60379 0.60893 0.62160 0.62679 0.63017 0.63627 0.64159 0.65062 0.65612 0.67006 0.69162 0.70277 0.70731 0.72089 0.72431 0.74157 0.75436 0.77049 0.78484 0.78686 0.80331 0.81287 0.81482 0.82195 0.83336 0.83704 0.84466 0.85860 0.86239 0.87476 0.88568 0.89236 0.91208 0.91930 0.92255 0.93140 0.93847 0.95240 0.96128 0.96747 0.97108 0.98926 0.99732 1.00401 1.01591 1.01846 1.03526 1.03907 1.04559 1.06771 1.07608 1.08677 1.09273 1.10968 1.12422 1.13250 1.14565 1.15996 1.17782 1.18501 1.19577 1.20656 1.24198 1.26227 1.26731 1.28831 1.31302 1.31576 1.34213 1.43739 1.45902 1.47007 1.50764 1.51948 1.57018 1.62638 1.64885 1.66210 1.68385 1.70767 1.75007 1.81998 22.33470 22.42697 22.43686 22.51315 22.54237 22.56176 22.57447 22.58732 22.60319 22.62429 22.64125 22.64758 22.68373 22.69161 22.70918 22.76959 22.82405 31.51500 31.53602 41.43642 41.47426 41.48495 41.49893 41.50305 41.52320 41.53666</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="304">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="304">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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="304">-18.83377 -18.79690 -18.79407 -18.78818 -18.78190 -18.76551 -18.75381 -14.03347 -14.01042 -10.05541 -9.98423 -9.96825 -9.96463 -9.96287 -9.95735 -9.95729 -9.95424 -9.93320 -9.93245 -9.90902 -9.90062 -9.89967 -9.89867 -9.89634 -9.89585 -9.89232 -1.03615 -0.97464 -0.96407 -0.95698 -0.93964 -0.93776 -0.91398 -0.89452 -0.85584 -0.75854 -0.73577 -0.72475 -0.71593 -0.68380 -0.66940 -0.66063 -0.63708 -0.62045 -0.59700 -0.56630 -0.56202 -0.55180 -0.54620 -0.52618 -0.51105 -0.49961 -0.48578 -0.47613 -0.46962 -0.46609 -0.45944 -0.44392 -0.44119 -0.43616 -0.43131 -0.42793 -0.41740 -0.40823 -0.40336 -0.39818 -0.38938 -0.38707 -0.38263 -0.37895 -0.37461 -0.36785 -0.35991 -0.35720 -0.34850 -0.34366 -0.33550 -0.32683 -0.32191 -0.31374 -0.30552 -0.30004 -0.29345 -0.29154 -0.28928 -0.28726 -0.27864 -0.26424 -0.25606 -0.25240 -0.24925 -0.24025 -0.23708 -0.21377 -0.19947 -0.19342 -0.17389 -0.07633 -0.04004 -0.01686 -0.00738 0.01092 0.01895 0.02802 0.04104 0.04788 0.05974 0.07280 0.07895 0.09039 0.09717 0.10017 0.10230 0.10863 0.11500 0.11819 0.11918 0.12443 0.12630 0.13039 0.13361 0.13728 0.13836 0.14235 0.14562 0.14966 0.16026 0.16230 0.16594 0.16946 0.17397 0.18417 0.18684 0.19635 0.21196 0.21365 0.21570 0.22012 0.22217 0.22799 0.23234 0.23739 0.24866 0.25395 0.25750 0.26715 0.27121 0.28309 0.28719 0.29083 0.29287 0.30043 0.30575 0.31079 0.31614 0.32261 0.33588 0.34239 0.34458 0.35289 0.35620 0.36089 0.36721 0.36972 0.37388 0.37879 0.38580 0.39217 0.39549 0.40068 0.40360 0.41004 0.41028 0.41359 0.42183 0.42699 0.42885 0.43400 0.44355 0.45488 0.46140 0.46619 0.48228 0.48704 0.49253 0.49947 0.51122 0.51281 0.52508 0.54493 0.55516 0.56288 0.56890 0.58672 0.59008 0.59756 0.60379 0.60893 0.62160 0.62679 0.63017 0.63627 0.64159 0.65062 0.65612 0.67006 0.69162 0.70277 0.70731 0.72089 0.72431 0.74157 0.75436 0.77049 0.78484 0.78686 0.80331 0.81287 0.81482 0.82195 0.83336 0.83704 0.84466 0.85860 0.86239 0.87476 0.88568 0.89236 0.91208 0.91930 0.92255 0.93140 0.93847 0.95240 0.96128 0.96747 0.97108 0.98926 0.99732 1.00401 1.01591 1.01846 1.03526 1.03907 1.04559 1.06771 1.07608 1.08677 1.09273 1.10968 1.12422 1.13250 1.14565 1.15996 1.17782 1.18501 1.19577 1.20656 1.24198 1.26227 1.26731 1.28831 1.31302 1.31576 1.34213 1.43739 1.45902 1.47007 1.50764 1.51948 1.57018 1.62638 1.64885 1.66210 1.68385 1.70767 1.75007 1.81998 22.33470 22.42697 22.43686 22.51315 22.54237 22.56176 22.57447 22.58732 22.60319 22.62429 22.64125 22.64758 22.68373 22.69161 22.70918 22.76959 22.82405 31.51500 31.53602 41.43642 41.47426 41.48495 41.49893 41.50305 41.52320 41.53666</array>
                        <matrix cols="304"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="304">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="304">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="304">1.13235 0.85947 0.94159 0.92746 1.24813 1.11058 1.07699 0.48146 0.39635 0.29287 1.13238 0.85942 0.94687 0.92311 1.27676 1.00304 1.14834 0.49930 0.22751 0.42112 1.13234 0.85948 0.94017 0.93287 1.15193 1.29976 0.98790 0.43495 0.49969 0.22972 1.13231 0.85952 0.93760 0.92300 1.14539 1.01984 1.28206 0.37770 0.32460 0.49384 1.13236 0.85939 0.95025 0.89877 1.06269 1.14456 1.23834 0.30430 0.37353 0.48880 1.13255 0.85913 0.97973 0.85210 1.22872 1.10671 1.03640 0.41790 0.23204 0.36802 1.13236 0.85948 0.94818 0.90337 1.11440 1.00923 1.31283 0.40659 0.23729 0.51077 1.15937 0.83094 0.83049 0.79031 1.22598 0.90417 0.90511 0.48837 0.12279 0.09160 1.15912 0.83110 0.82356 0.75090 1.00028 1.00952 1.11457 0.18444 0.20725 0.37984 1.17434 0.81393 0.72630 0.63048 0.87296 0.80373 0.92564 0.09664 0.06119 0.19706 1.17447 0.81393 0.73999 0.58721 0.87295 0.74281 0.91857 0.05031 0.05000 0.18946 1.17431 0.81388 0.74904 0.38044 0.88441 0.83186 0.86804 -0.06230 0.03920 0.12956 1.17424 0.81388 0.73579 0.43262 0.88673 0.88537 0.85595 -0.08626 0.02326 0.12134 1.17432 0.81402 0.73049 0.61397 0.89180 0.87550 0.84305 0.05921 0.11144 0.09065 1.17423 0.81413 0.71830 0.66932 0.84862 0.90654 0.93046 0.07650 0.16890 0.23848 1.17443 0.81392 0.73989 0.59345 0.84924 0.87976 0.82056 0.01508 0.14728 0.08707 1.17430 0.81381 0.74674 0.47182 0.90424 0.87865 0.84462 -0.03109 -0.10219 0.13842 1.17448 0.81399 0.74253 0.58933 0.83754 0.90187 0.79635 0.06452 0.19890 0.07576 1.17432 0.81391 0.75853 0.31022 0.84475 0.92536 0.82455 0.00897 -0.00168 0.14964 1.17444 0.81405 0.74223 0.54568 0.89267 0.71650 0.94233 0.07713 0.03943 0.18187 1.17472 0.81375 0.81180 0.26826 0.77639 0.91971 0.71037 0.08691 0.10808 0.16745 1.17436 0.81403 0.74815 0.55962 0.88565 0.91228 0.81864 0.09741 0.20254 0.21806 1.17433 0.81414 0.74493 0.53856 0.88565 0.90806 0.83779 0.07269 0.18847 0.20841 1.17440 0.81419 0.74038 0.60334 0.82566 0.85400 0.90822 0.09892 0.15514 0.12271 1.17440 0.81416 0.75128 0.52628 0.90013 0.88397 0.82322 0.14684 0.01702 0.21888 1.17441 0.81417 0.75311 0.53215 0.89566 0.89461 0.81203 0.11769 0.06904 0.16090 0.51196 0.23735 0.51478 0.20583 0.50912 0.18435 0.51030 0.26776 0.50873 0.24247 0.50259 0.21788 0.50883 0.20001 0.48240 0.18742 0.51335 0.27949 0.51226 0.23538 0.47661 0.17123 0.51638 0.25141 0.51526 0.25226 0.48532 0.17553 0.51605 0.34168 0.51464 0.27146 0.48394 0.16541 0.51646 0.26474 0.51625 0.26388 0.46027 0.12539 0.46907 0.14250 0.47391 0.16631</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.467254 -0.437841 -0.468811 -0.495859 -0.452989 -0.213304 -0.434500 -0.349136 -0.460582 -0.302285 -0.139695 0.191555 0.157073 -0.204431 -0.545471 -0.120684 0.160701 -0.195278 0.191426 -0.126315 0.162553 -0.430744 -0.373026 -0.296958 -0.256180 -0.223780 0.250694 0.279395 0.306528 0.221940 0.248800 0.279531 0.291162 0.330182 0.207159 0.252366 0.352156 0.232219 0.232482 0.339145 0.142266 0.213908 0.350655 0.218801 0.219866 0.414341 0.388431 0.359787</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">-2.27238268e-02 1.02408263e+00 -3.05763656e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0578 2.6030 -0.7772</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7171</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-183.2175 -146.2230 -147.4370</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.5999 2.4311 7.2081</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-24.2583 12.7362 11.5222 -5.5999 2.4311 7.2081</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">267.5800 27.1570 7.4477 -32.7802 46.1436 -6.0305 14.1083 -11.8716 1.1153 12.1105</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12421.5640 -2896.7381 -1015.0213 -696.7153 -536.9028 -386.0269 -148.8388 24.3222 -279.3664 -1893.7711 -2058.8698 -589.2789 -88.0155 58.5745 -210.5407</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1295.4741463</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.992E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.381E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-18.0354806,9.4690368,8.5664438,-4.163398,1.807482,5.3590534</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H22N2O7)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0227238 1.0240826 -0.3057637</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.44789568"
                        y3="2.65838284"
                        z3="1.49684638">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000026192 -0.000028847 -0.000038030</array>
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                     <property dictRef="cc:force">
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                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
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                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
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                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
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                  <bond atomRefs2="a25 a44" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.1910999999998</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H22N2O7/c20-6-11(21)14(22)16(24)15(23)13-12-8(5-10(19-13)17(25)26)7-3-1-2-4-9(7)18-12/h1-4,10-11,13-16,18-25H,5-6H2">
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000192669</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H22N2O7)]</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"
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                      id="zmat"
                      spinMultiplicity="1">
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                        id="a9"
                        x3="2.29616"
                        y3="1.63447"
                        z3="0.99423"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.13899"
                        y3="0.27349"
                        z3="1.35328"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.80746"
                        y3="1.39869"
                        z3="0.80889"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.5371"
                        y3="0.46985"
                        z3="0.82137"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.23476"
                        y3="-0.43829"
                        z3="0.02219"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.0883"
                        y3="-1.63062"
                        z3="-0.28485"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.63346"
                        y3="-1.75293"
                        z3="-0.41881"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.31747"
                        y3="1.04995"
                        z3="1.01199"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.50147"
                        y3="0.18451"
                        z3="-0.31176"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.13009"
                        y3="1.02735"
                        z3="-0.30732"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.50689"
                        y3="1.49122"
                        z3="0.30512"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.40324"
                        y3="0.16344"
                        z3="-0.16858"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.61071"
                        y3="-2.97466"
                        z3="-0.45318"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.62679"
                        y3="-0.21834"
                        z3="-1.07833"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.59381"
                        y3="2.38153"
                        z3="0.17107"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.36974"
                        y3="0.29599"
                        z3="-1.3682"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.71259"
                        y3="0.66907"
                        z3="-1.21583"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.69615"
                        y3="1.95516"
                        z3="-0.59879"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.11472"
                        y3="0.36922"
                        z3="2.45993"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.59086"
                        y3="1.58328"
                        z3="-0.25346"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.30943"
                        y3="-0.93398"
                        z3="-1.04231"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.90332"
                        y3="-1.97534"
                        z3="-1.47022"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.98984"
                        y3="-2.61028"
                        z3="0.18635"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.07043"
                        y3="-1.75756"
                        z3="1.79671"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.39211"
                        y3="0.0596"
                        z3="1.48873"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.91486"
                        y3="2.48253"
                        z3="1.41571"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.41624"
                        y3="2.06951"
                        z3="-0.58242"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.93338"
                        y3="0.44608"
                        z3="0.75892"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.95854"
                        y3="2.66378"
                        z3="2.35319"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.65388"
                        y3="-1.20521"
                        z3="-1.55455"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.58709"
                        y3="3.36941"
                        z3="0.64506"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.02495"
                        y3="2.87237"
                        z3="1.54292"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.81532"
                        y3="0.1855"
                        z3="-2.33356"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.87091"
                        y3="1.28035"
                        z3="-1.36486"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.72332"
                        y3="0.46826"
                        z3="-2.2224"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.5873"
                        y3="0.37056"
                        z3="-1.80455"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.55633"
                        y3="2.62236"
                        z3="-0.7244"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.20244"
                        y3="-1.47065"
                        z3="-0.48101"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.31615"
                        y3="-3.7443"
                        z3="-1.08136"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.96975"
                        y3="-1.52311"
                        z3="-0.90565"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a46" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a47" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a48" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
               </bondArray>
               <formula concise="C 17 H 22 N 2 O 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.1910999999998</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/C17H22N2O7/c20-6-11(21)14(22)16(24)15(23)13-12-8(5-10(19-13)17(25)26)7-3-1-2-4-9(7)18-12/h1-4,10-11,13-16,18-25H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,22,23,15,24,17,13,19,14,20,12,10,18,11,16,21,9,8,7,4,3,1,2,5,6/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.3,17.3,26.1/rA:48OOOOOO1ONNCCC3C3CCCC3CC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s1s10;s9s10;s12;s8;s13s14;s2s11;s13;s3s16;s9s17;s4s18;s5s6s14;s17;s19;s7s20;s22;s23s25;s10;s11;s14;s15;s15;s8;s16;s9;s18;s20;s1;s22;s23;s2;s24;s24;s3;s25;s26;s4;s5;s7;/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-4914.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=000192669-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000192669</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000267 0.000064 0.098930 0.024892</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.175039e-05</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">2484.0080431698</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">304</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">712</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">304</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">97</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">97</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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="-0.447896"
                                 y3="2.658383"
                                 z3="1.496846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.961114"
                                 y3="1.975482"
                                 z3="1.967466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.247609"
                                 y3="0.464452"
                                 z3="-1.353392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.060198"
                                 y3="-1.258756"
                                 z3="-0.009122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.886852"
                                 y3="-2.84577"
                                 z3="-1.040939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.168745"
                                 y3="-4.089778"
                                 z3="-0.1082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.418507"
                                 y3="-0.710568"
                                 z3="-1.271943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.340651"
                                 y3="-1.103301"
                                 z3="1.048527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.296155"
                                 y3="1.634473"
                                 z3="0.994225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.138988"
                                 y3="0.273489"
                                 z3="1.353276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.80746"
                                 y3="1.398688"
                                 z3="0.808891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.537095"
                                 y3="0.469849"
                                 z3="0.821373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.234762"
                                 y3="-0.438291"
                                 z3="0.022188">
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                                 y3="1.027347"
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                           </atom>
                           <atom elementType="C"
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                                 x3="3.50689"
                                 y3="1.491217"
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                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.403242"
                                 y3="0.163438"
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                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.61071"
                                 y3="-2.974659"
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.626792"
                                 y3="-0.218335"
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                           <atom elementType="C"
                                 id="a23"
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                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.369743"
                                 y3="0.295988"
                                 z3="-1.368204">
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                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.712592"
                                 y3="0.669066"
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                           <atom elementType="C"
                                 id="a26"
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                                 y3="1.955164"
                                 z3="-0.598785">
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                           <atom elementType="H"
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                                 x3="0.114718"
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                                 id="a28"
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                                 z3="-1.04231">
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                           <atom elementType="H"
                                 id="a30"
                                 x3="1.903324"
                                 y3="-1.975344"
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                           <atom elementType="H"
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                                 id="a44"
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                           </atom>
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                                 id="a45"
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                                 y3="2.622358"
                                 z3="-0.724396">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.202444"
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                           </atom>
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                                 id="a47"
                                 x3="-2.316153"
                                 y3="-3.744299"
                                 z3="-1.081361">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.969745"
                                 y3="-1.523108"
                                 z3="-0.905645">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a46" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a47" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a48" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 22 N 2 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.1910999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H22N2O7/c20-6-11(21)14(22)16(24)15(23)13-12-8(5-10(19-13)17(25)26)7-3-1-2-4-9(7)18-12/h1-4,10-11,13-16,18-25H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,22,23,15,24,17,13,19,14,20,12,10,18,11,16,21,9,8,7,4,3,1,2,5,6/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.3,17.3,26.1/rA:48OOOOOO1ONNCCC3C3CCCC3CC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s1s10;s9s10;s12;s8;s13s14;s2s11;s13;s3s16;s9s17;s4s18;s5s6s14;s17;s19;s7s20;s22;s23s25;s10;s11;s14;s15;s15;s8;s16;s9;s18;s20;s1;s22;s23;s2;s24;s24;s3;s25;s26;s4;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.471374 11.089660 0.000000 6.529583 9.029630 8.117568 10.288987 8.985897 8.436762 12.422726 6.964968 3.768351 6.125405 6.677434 4.639043 4.253871 6.663662 5.503438 8.223873 2.834470 8.879656 2.413530 10.266110 8.006298 2.469328 1.410535 11.216006 1.426554 0.000000 2.546430 3.504757 4.486763 5.116291 5.157375 5.153476 7.601041 2.089913 2.916813 1.111047 2.153165 2.172127 3.330049 3.396153 3.885516 2.911262 4.380236 4.315037 4.172398 5.231000 4.493768 5.763963 5.417614 6.688740 6.703524 6.559212 0.000000 2.059093 3.271765 2.281762 4.491457 4.681476 5.690598 6.345117 2.995917 3.145506 2.197693 1.099813 2.631199 3.485239 3.285029 4.013136 2.206127 4.325176 2.599934 4.136671 4.069080 4.562358 5.581230 5.262912 5.073213 6.441696 6.307457 3.055202 0.000000 4.401309 4.955314 2.410170 3.904003 2.478554 3.294153 6.117475 2.097915 4.187297 2.719904 3.019321 2.975513 2.802099 1.103289 2.198690 3.491180 4.038271 3.513282 4.718197 4.327474 2.145284 4.987955 6.042071 5.217836 6.234145 6.679129 3.760835 2.652936 0.000000 5.983574 7.147691 4.816274 6.181578 3.912462 3.258743 8.419729 3.484247 4.388461 4.017745 4.891503 3.371127 2.167872 2.195056 1.108044 5.755769 2.925926 5.975264 4.211922 6.785383 2.890222 3.264650 5.377261 7.620161 4.644152 5.531166 4.913468 4.512791 2.482705 0.000000 5.951369 6.979510 5.457179 6.202244 4.073140 2.633472 8.742762 2.906120 4.331793 3.619877 4.927910 3.177332 2.191913 2.190353 1.108280 5.712435 3.216204 6.299983 4.374681 6.977896 2.702710 3.778138 5.630197 8.063905 5.155491 5.932658 4.190785 4.943628 3.099397 1.776197 0.000000 4.442177 4.724491 4.427258 4.407734 3.540604 3.012908 7.128181 1.029979 4.213143 2.089412 3.388348 2.914920 3.194261 2.091460 2.794958 3.680638 4.579927 4.641572 5.057332 5.130877 2.614429 5.718298 6.444372 6.505114 6.957529 7.264716 2.235471 3.954150 2.965715 3.823087 2.750475 0.000000 3.245564 2.055127 2.874447 2.600800 3.885319 4.971005 4.942304 2.398875 4.970368 2.543726 2.183218 4.006533 4.879198 3.486380 4.809279 1.101653 6.163736 2.169548 6.184549 2.608090 4.018846 7.478770 7.478680 4.133312 8.565759 8.565672 2.706152 2.932803 3.425044 5.598852 5.293956 2.964309 0.000000 2.370683 4.933223 5.391362 7.192272 6.991353 7.061092 9.320111 4.252104 1.020903 2.835051 2.992324 2.132335 3.251994 4.811060 4.624268 4.486419 3.283661 5.526119 2.179607 6.914237 6.297001 4.568313 2.955690 8.099178 4.963507 4.316761 2.965971 3.142207 4.760450 5.310502 5.239630 4.697331 4.942260 0.000000 3.671676 2.591891 2.129861 3.438122 5.168097 6.979106 4.149440 4.710198 5.941932 4.428574 3.031747 5.391205 6.211961 5.105026 6.335399 2.188364 7.175043 1.115195 7.003707 2.185984 5.773329 8.376787 8.051463 2.752997 9.257325 9.113122 4.961301 2.885725 4.345654 6.741425 7.191467 5.612592 3.062389 5.708225 0.000000 5.055528 2.772988 3.416955 2.063691 4.832923 6.635337 2.769091 4.855680 7.330335 5.109986 4.234757 6.470820 7.259970 5.533480 7.024676 2.696604 8.506556 2.174071 8.516831 1.105081 5.644125 9.757758 9.739553 2.176606 10.829870 10.821624 5.327533 4.601698 5.150723 7.587683 7.589481 5.438875 2.672087 7.174744 2.595459 0.000000 0.997050 2.152399 4.498605 5.530554 6.537350 7.231369 7.371497 4.034203 3.674140 2.813871 2.002030 3.658959 5.025293 5.147518 5.823208 2.499987 5.756775 3.804183 5.050701 4.947420 6.307821 7.160853 5.972431 6.238097 7.824369 7.314449 2.535400 2.845573 4.989445 6.658091 6.419021 4.543854 3.095821 3.027899 3.874433 4.822775 0.000000 7.089886 8.972710 7.103435 8.850218 6.762869 5.802615 11.087033 5.633091 4.485412 5.570120 6.495565 4.262062 2.987707 4.757904 3.273049 7.763543 2.191774 8.193298 3.470542 9.264208 5.662143 1.096105 3.980717 10.137127 2.179111 3.462338 6.260896 6.080776 4.997036 2.857581 3.478799 5.818514 7.778640 5.470295 8.763316 9.999724 7.857401 0.000000 5.155795 7.788918 7.690629 9.829728 9.131433 8.878340 11.893040 6.667130 2.894880 5.465524 5.745590 4.212012 4.518854 6.790009 6.007846 7.292980 3.498246 8.120791 2.193176 9.579479 8.274692 3.980398 1.095727 10.613094 3.467205 2.185692 5.683046 5.550570 6.733668 6.343773 6.535508 7.021725 7.770191 2.919122 8.200601 9.959831 5.845486 5.076409 0.000000 2.586328 0.994347 3.845898 4.532856 6.377202 7.704258 5.681298 4.822429 5.490679 4.098856 2.761843 5.206241 6.398251 5.771475 6.851461 2.025741 7.297846 2.615059 6.790037 3.488159 6.633300 8.658664 7.756824 4.539874 9.423893 9.026938 4.118754 3.288388 5.342818 7.541033 7.553002 5.498166 2.883588 4.956800 2.305376 3.184908 2.229365 9.229589 7.680907 0.000000 6.313602 5.014075 2.762551 2.838852 4.408557 6.694838 2.121359 5.755187 7.984158 6.176218 5.235435 7.098425 7.459378 5.616134 7.000749 4.263710 8.559011 2.766653 8.827610 2.203955 5.585801 9.533739 9.981357 1.118706 10.598119 10.799635 6.878701 4.911890 4.819089 7.110188 7.776670 6.583968 4.527440 8.039205 2.928038 3.105688 6.556081 9.602432 10.364116 5.044979 0.000000 6.284698 4.478230 3.714044 3.400553 5.744779 7.932977 2.066941 6.487680 8.508328 6.672399 5.511600 7.766277 8.401163 6.719547 8.149313 4.281289 9.494808 2.948643 9.527665 2.198323 6.826855 10.608010 10.634004 1.104601 11.600576 11.612021 7.161486 5.404247 5.994777 8.429076 8.907003 7.271179 4.662111 8.354348 2.694509 2.466867 6.314200 10.815969 10.852364 4.369123 1.803146 0.000000 4.879240 4.459066 0.990704 3.109416 3.616400 5.636615 3.993426 4.341186 6.074688 4.584344 3.704719 5.235999 5.517479 4.008067 5.212305 3.311249 6.517594 2.036075 6.800754 2.670815 4.409874 7.470235 7.932821 2.786200 8.498121 8.702550 5.476171 3.109238 3.030801 5.286094 6.123187 5.305225 3.748230 6.229438 2.394511 3.711225 5.373149 7.594049 8.371446 4.477539 2.113953 3.361874 0.000000 8.101075 10.391159 8.846922 10.920051 9.096107 8.271420 13.061531 7.636025 5.276798 7.180674 7.910099 5.692974 4.789137 6.967876 5.565078 9.364267 3.432988 9.853977 3.898144 11.113567 8.051589 2.172050 3.452698 11.965238 1.095823 2.181517 7.751138 7.443294 7.060291 5.249256 5.829730 7.862784 9.569339 6.054937 10.220126 11.802680 8.915462 2.506727 4.358277 10.481410 11.416389 12.499124 9.320503 0.000000 7.348090 9.911930 9.086340 11.326313 10.064193 9.521509 13.407261 8.036925 4.698796 7.142563 7.620615 5.675864 5.347983 7.753483 6.593274 9.177793 3.930086 9.825723 3.411520 11.245776 9.097618 3.452235 2.170562 12.167898 2.183747 1.095830 7.530664 7.237667 7.738683 6.583738 7.004485 8.333882 9.567665 5.113008 9.988897 11.787701 8.120750 4.354167 2.512250 9.849065 11.740622 12.515890 9.643444 2.497661 0.000000 5.343066 4.234275 2.327528 1.001657 1.983749 4.025189 3.397994 3.265621 6.484804 4.191871 3.953844 5.284407 5.557174 3.300461 4.844531 3.060332 6.907289 2.505073 7.376029 2.051772 2.996649 7.951228 8.720442 2.933481 9.197620 9.535984 4.799769 4.024754 2.995435 5.225144 5.357609 3.883279 2.622630 6.738847 3.548057 2.864863 5.491924 7.933774 9.239650 4.794748 2.962455 3.933179 2.649794 10.048929 10.585162 0.000000 7.150655 6.513618 4.218090 3.220142 0.996638 2.382805 5.105796 3.926054 7.383267 5.300735 5.683267 6.018884 5.732219 3.299008 4.472574 5.231341 7.062048 4.902066 7.952407 4.523219 1.973702 7.786971 9.318906 5.072535 9.162784 9.844476 5.947345 5.660846 3.453461 4.591775 4.629762 4.156169 4.591385 7.931604 5.937969 5.272176 7.396124 7.433184 10.061821 7.153289 4.822565 6.161472 4.383314 9.834967 10.926241 2.513049 0.000000 7.331279 5.435693 4.243250 2.126030 4.293921 6.393381 0.997889 5.973418 9.050134 6.756264 6.174602 7.956577 8.327763 6.090716 7.622237 4.861795 9.642228 3.863476 10.017919 2.416946 5.570546 10.677961 11.313454 1.970552 11.890283 12.177256 7.206155 6.245590 5.692535 7.906230 8.107370 6.493047 4.586665 9.143355 4.419472 2.778949 7.298091 10.648171 11.738326 5.829883 2.508179 2.842537 4.029729 12.730807 13.195467 2.800183 4.279404 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H22N2O7</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="0.193224"
                                 y3="-2.970819"
                                 z3="-0.619324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.380962"
                                 y3="-2.832305"
                                 z3="-1.21806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.964396"
                                 y3="-0.288948"
                                 z3="1.461158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.975216"
                                 y3="0.66038"
                                 z3="-0.304448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.074852"
                                 y3="2.781284"
                                 z3="0.139486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.532642"
                                 y3="3.911172"
                                 z3="-1.169861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.257807"
                                 y3="0.194939"
                                 z3="1.120329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.249454"
                                 y3="0.721496"
                                 z3="-1.349809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.750562"
                                 y3="-1.460566"
                                 z3="-0.51938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.429068"
                                 y3="-0.598861"
                                 z3="-1.228387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.358128"
                                 y3="-1.625806"
                                 z3="-0.343007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.828864"
                                 y3="-0.420302"
                                 z3="-0.694658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.371505"
                                 y3="0.77933"
                                 z3="-0.229276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.070138"
                                 y3="1.688382"
                                 z3="-0.253021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.578514"
                                 y3="2.065638"
                                 z3="-0.19915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.897698"
                                 y3="-1.576052"
                                 z3="-0.608052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.706733"
                                 y3="0.477087"
                                 z3="0.250059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.733944"
                                 y3="-1.265981"
                                 z3="0.659221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.912857"
                                 y3="-0.941004"
                                 z3="0.06406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.114377"
                                 y3="-0.677864"
                                 z3="0.291774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.817748"
                                 y3="2.904658"
                                 z3="-0.489072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.745624"
                                 y3="1.25245"
                                 z3="0.829513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.112913"
                                 y3="-1.582049"
                                 z3="0.4395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.07802"
                                 y3="-0.572533"
                                 z3="1.496382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.944079"
                                 y3="0.615048"
                                 z3="1.207366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.125619"
                                 y3="-0.786825"
                                 z3="1.015396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.443068"
                                 y3="-1.032173"
                                 z3="-2.251359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.140695"
                                 y3="-1.442338"
                                 z3="0.719373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.240207"
                                 y3="1.208576"
                                 z3="0.690758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.790581"
                                 y3="2.636314"
                                 z3="0.726657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.82159"
                                 y3="2.737494"
                                 z3="-1.046385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.059393"
                                 y3="1.146027"
                                 z3="-2.268779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.102969"
                                 y3="-0.801293"
                                 z3="-1.363864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.504056"
                                 y3="-2.442449"
                                 z3="-0.651224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.8738"
                                 y3="-2.203012"
                                 z3="1.247502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.578056"
                                 y3="-1.304406"
                                 z3="-0.491585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.292456"
                                 y3="-3.311859"
                                 z3="-1.420521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.620577"
                                 y3="2.331078"
                                 z3="0.979087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.258211"
                                 y3="-2.658019"
                                 z3="0.291874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.324941"
                                 y3="-3.554964"
                                 z3="-0.537361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.56648"
                                 y3="-0.092875"
                                 z3="2.368022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.432789"
                                 y3="-1.571427"
                                 z3="1.807015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.453613"
                                 y3="-0.093781"
                                 z3="2.300246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.753858"
                                 y3="1.201797"
                                 z3="1.655488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.069552"
                                 y3="-1.252961"
                                 z3="1.319617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.16724"
                                 y3="1.127334"
                                 z3="0.059482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.629242"
                                 y3="3.577697"
                                 z3="-0.087816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.922157"
                                 y3="0.911186"
                                 z3="0.511961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a46" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a47" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a48" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 22 N 2 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.1910999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H22N2O7/c20-6-11(21)14(22)16(24)15(23)13-12-8(5-10(19-13)17(25)26)7-3-1-2-4-9(7)18-12/h1-4,10-11,13-16,18-25H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,22,23,15,24,17,13,19,14,20,12,10,18,11,16,21,9,8,7,4,3,1,2,5,6/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.3,17.3,26.1/rA:48OOOOOO1ONNCCC3C3CCCC3CC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s1s10;s9s10;s12;s8;s13s14;s2s11;s13;s3s16;s9s17;s4s18;s5s6s14;s17;s19;s7s20;s22;s23s25;s10;s11;s14;s15;s15;s8;s16;s9;s18;s20;s1;s22;s23;s2;s24;s24;s3;s25;s26;s4;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3547325 0.1146809 0.0960637</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= 20100 NPrTT= 102990 LenC2= 16862 LenP2D= 52116.</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= 304 RedAO= T EigKep= 5.96D-04 NBF= 304</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</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= 283 283 283 283 284 MxSgAt= 48 MxSgA2= 48.</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">-1295.00256571288</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.96718423249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.035381480386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.33359458806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.366410355565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.17260295102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.160991637041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.45246861365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.279865662636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.47155173841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019083124758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.47329599957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001744261163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.47380584479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000509845212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.47383854463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032699849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.47415346655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000314921916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.47416011123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006644679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.47415786255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002248678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.47416070307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002840521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.47416081334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.47416082259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.47416082286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.47416082295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.47416082296</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">-1295.47416082</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.289474908959e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.998964365532e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.930007252580e+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">IVT=      300046 IEndB=      300046 NGot=   939524096 MDV=   939333411</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939333411 LenY=   939240554</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">Fock matrices will be formed incrementally for  20 cycles.</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=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 939523308 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 720000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 4.55D+02 1.12D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 1.23D+02 2.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 5.02D-01 6.30D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 2.09D-04 9.45D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">104 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 3.81D-08 2.01D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 4.26D-12 2.28D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 2.94D-15 3.14D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 691 with 147 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 225.49 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">301.689 -4.746 224.138 27.262 5.470 150.654</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">464.089 9.901 436.552 71.051 18.691 280.555</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">PT8680.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-18T22:02:30.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="97">-18.83377 -18.79691 -18.79407 -18.78819 -18.78190 -18.76552 -18.75383 -14.03346 -14.01043 -10.05541 -9.98421 -9.96824 -9.96463 -9.96286 -9.95735 -9.95729 -9.95424 -9.93318 -9.93245 -9.90902 -9.90063 -9.89967 -9.89867 -9.89634 -9.89585 -9.89232 -1.03615 -0.97464 -0.96407 -0.95699 -0.93965 -0.93776 -0.91399 -0.89452 -0.85585 -0.75854 -0.73576 -0.72474 -0.71593 -0.68380 -0.66940 -0.66063 -0.63708 -0.62045 -0.59700 -0.56630 -0.56202 -0.55180 -0.54620 -0.52618 -0.51105 -0.49961 -0.48577 -0.47613 -0.46961 -0.46608 -0.45943 -0.44392 -0.44119 -0.43616 -0.43131 -0.42794 -0.41740 -0.40823 -0.40336 -0.39818 -0.38938 -0.38707 -0.38263 -0.37895 -0.37460 -0.36785 -0.35991 -0.35720 -0.34849 -0.34365 -0.33550 -0.32683 -0.32191 -0.31374 -0.30551 -0.30004 -0.29345 -0.29154 -0.28928 -0.28726 -0.27865 -0.26424 -0.25606 -0.25241 -0.24925 -0.24026 -0.23707 -0.21378 -0.19947 -0.19341 -0.17388</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="207">-0.07634 -0.04004 -0.01686 -0.00739 0.01092 0.01895 0.02802 0.04103 0.04787 0.05974 0.07281 0.07894 0.09039 0.09717 0.10018 0.10230 0.10864 0.11500 0.11820 0.11918 0.12443 0.12630 0.13040 0.13362 0.13728 0.13836 0.14236 0.14562 0.14966 0.16026 0.16232 0.16594 0.16946 0.17397 0.18417 0.18684 0.19636 0.21196 0.21365 0.21570 0.22014 0.22217 0.22798 0.23234 0.23740 0.24866 0.25396 0.25751 0.26717 0.27123 0.28309 0.28719 0.29084 0.29286 0.30045 0.30577 0.31080 0.31614 0.32260 0.33594 0.34241 0.34456 0.35291 0.35619 0.36090 0.36724 0.36972 0.37389 0.37880 0.38579 0.39217 0.39552 0.40068 0.40360 0.41001 0.41028 0.41360 0.42184 0.42700 0.42888 0.43400 0.44358 0.45487 0.46142 0.46620 0.48228 0.48702 0.49252 0.49948 0.51121 0.51283 0.52510 0.54493 0.55516 0.56289 0.56891 0.58672 0.59009 0.59756 0.60380 0.60893 0.62161 0.62680 0.63016 0.63628 0.64161 0.65062 0.65612 0.67006 0.69164 0.70276 0.70732 0.72088 0.72430 0.74158 0.75436 0.77048 0.78483 0.78685 0.80333 0.81287 0.81482 0.82195 0.83336 0.83704 0.84466 0.85859 0.86239 0.87476 0.88569 0.89235 0.91208 0.91930 0.92255 0.93139 0.93847 0.95240 0.96129 0.96747 0.97109 0.98925 0.99732 1.00402 1.01590 1.01845 1.03529 1.03908 1.04557 1.06770 1.07608 1.08680 1.09274 1.10970 1.12420 1.13248 1.14564 1.15996 1.17779 1.18499 1.19578 1.20654 1.24200 1.26227 1.26733 1.28831 1.31303 1.31578 1.34212 1.43738 1.45903 1.47007 1.50766 1.51952 1.57021 1.62640 1.64885 1.66210 1.68385 1.70768 1.75008 1.81999 22.33471 22.42697 22.43687 22.51316 22.54237 22.56176 22.57447 22.58732 22.60320 22.62429 22.64125 22.64759 22.68373 22.69161 22.70919 22.76960 22.82406 31.51499 31.53604 41.43642 41.47426 41.48494 41.49892 41.50304 41.52320 41.53665</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.467249 -0.437885 -0.468890 -0.495862 -0.452956 -0.213279 -0.434501 -0.349071 -0.460727 -0.302371 -0.139776 0.192005 0.156617 -0.204361 -0.545223 -0.120577 0.160736 -0.194851 0.191379 -0.126411 0.162334 -0.430687 -0.372989 -0.296985 -0.256159 -0.223763 0.250652 0.279425 0.306525 0.221913 0.248775 0.279532 0.291119 0.330159 0.206956 0.252379 0.352155 0.232208 0.232500 0.339157 0.142244 0.213918 0.350662 0.218796 0.219870 0.414353 0.388428 0.359776</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O O O O N N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.115094 -0.098728 -0.118227 -0.081510 -0.064528 -0.213279 -0.074725 -0.069539 -0.130569 -0.051720 0.139649 0.192005 0.156617 0.102164 -0.074534 0.170542 0.160736 0.012105 0.191379 0.125968 0.162334 -0.198479 -0.140489 0.059177 -0.037363 -0.003893</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.17218569e-01 -8.72966324e-01 6.05920215e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.01689114e+02 -4.74646365e+00 2.24138163e+02 2.72623663e+01 5.46992183e+00 1.50654201e+02</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">-5.0705 -0.0004 -0.0004 0.0003 5.1335 8.8980 19.3972 36.0996 41.8214</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="138">19.2898 35.9654 41.7968 53.7767 63.1989 79.3301 85.6837 92.3737 104.7323 122.4790 142.9404 159.5253 164.1482 171.9370 212.6347 219.8581 229.7008 238.9320 258.4119 265.5834 278.4220 295.0311 312.6134 316.5191 324.2875 330.4740 376.1669 395.2644 432.5338 439.4667 468.9348 484.0541 507.5239 518.6437 535.2862 545.6386 568.7320 578.1086 583.5028 602.3423 606.8280 626.4926 629.9582 649.8804 659.4151 663.4593 693.5885 713.1258 723.8426 746.0370 748.6260 754.5875 761.6619 814.6122 829.9375 849.6141 866.2149 891.2035 905.2692 925.7738 929.9082 957.1503 968.8237 970.9188 975.7735 988.3452 1006.7328 1011.8035 1024.2617 1028.2729 1045.7658 1068.7260 1079.5437 1083.4003 1087.7639 1111.0901 1128.0698 1149.3953 1158.8621 1168.9841 1174.8441 1182.2258 1188.9149 1224.9006 1227.7064 1231.6944 1240.4077 1244.9496 1252.5213 1263.2954 1279.8998 1288.5305 1298.6435 1310.2379 1325.7825 1338.8876 1340.4699 1354.2931 1356.6777 1359.9067 1368.7101 1373.7797 1376.7902 1395.6900 1403.3180 1407.0856 1440.4376 1457.7645 1462.3123 1468.1106 1470.3636 1480.7396 1576.3395 1588.5193 1631.8237 1669.6960 2869.6103 2928.9772 2960.8353 2972.8787 3019.5166 3039.2963 3055.2366 3056.1138 3073.5690 3092.1993 3121.3979 3129.5598 3143.1478 3160.8292 3381.8648 3430.0140 3459.3956 3462.6637 3502.9142 3508.5927 3557.2081 3568.2169</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">6.9102 6.5034 8.6439 4.6381 5.3797 5.4701 4.3907 5.8121 6.3028 6.0852 4.9085 5.1112 3.7974 4.6959 1.8008 5.2021 2.1583 4.4252 6.1930 5.2060 3.2145 2.8282 1.6862 4.5791 6.1980 3.9851 3.8574 3.6200 3.2007 4.7631 4.1534 3.0211 2.7445 3.1648 1.2111 3.7575 4.0566 4.0933 3.9794 2.4357 1.6461 2.2416 1.6674 1.3541 1.3347 2.2283 2.6558 2.9293 3.9482 2.3754 2.4614 3.0344 3.9181 3.6599 3.0145 1.5025 3.1795 4.6482 2.5113 3.0578 1.4452 3.8760 1.3029 4.9169 3.7318 4.1312 2.9419 2.1381 2.7511 3.4207 3.1157 2.1335 2.4071 3.1891 3.6756 1.8578 4.6909 2.1390 1.1245 1.2056 1.1537 1.2118 1.3313 1.3985 1.4397 1.7865 1.2915 1.5042 1.3473 1.4109 1.6154 1.3755 1.3121 1.4613 1.6242 1.3604 1.2943 1.3729 1.3787 1.4648 1.2288 1.6232 1.2800 1.2462 1.4891 3.6072 3.6138 1.1767 1.0986 2.8370 1.3928 3.0834 7.0684 6.5363 7.2607 8.1671 1.0712 1.0835 1.0835 1.0597 1.1000 1.0851 1.0903 1.0866 1.0865 1.0871 1.0847 1.0890 1.0952 1.1001 1.0673 1.0749 1.0644 1.0645 1.0637 1.0655 1.0661 1.0807</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0015 0.0050 0.0089 0.0079 0.0127 0.0203 0.0190 0.0292 0.0407 0.0538 0.0591 0.0766 0.0603 0.0818 0.0480 0.1482 0.0671 0.1488 0.2437 0.2164 0.1468 0.1450 0.0971 0.2703 0.3840 0.2564 0.3216 0.3332 0.3528 0.5420 0.5381 0.4171 0.4165 0.5016 0.2045 0.6591 0.7731 0.8060 0.7983 0.5207 0.3571 0.5184 0.3899 0.3369 0.3419 0.5779 0.7527 0.8777 1.2188 0.7790 0.8127 1.0180 1.3392 1.4309 1.2234 0.6390 1.4056 2.1751 1.2126 1.5441 0.7363 2.0922 0.7205 2.7309 2.0934 2.3776 1.7568 1.2896 1.7005 2.1310 2.0076 1.4358 1.6528 2.2055 2.5624 1.3513 3.5171 1.6649 0.8897 0.9706 0.9382 0.9979 1.1088 1.2363 1.2785 1.5969 1.1708 1.3736 1.2453 1.3267 1.5591 1.3455 1.3038 1.4780 1.6820 1.4368 1.3703 1.4836 1.4952 1.5961 1.3563 1.8050 1.4295 1.4302 1.7277 4.2078 4.4178 1.4733 1.3841 3.6027 1.7741 3.9832 10.3483 9.7178 11.3914 13.4150 5.1971 5.4767 5.5964 5.5179 5.9088 5.9059 5.9962 5.9793 6.0474 6.1240 6.2268 6.2839 6.3752 6.4759 7.1920 7.4508 7.5049 7.5202 7.6898 7.7282 7.9480 8.1073</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="138">1.2607 1.2032 0.9897 0.8393 6.0052 2.1289 3.3519 3.1115 0.6074 1.7102 12.2671 5.0869 3.1647 2.2551 162.2790 0.8484 132.2984 7.3332 2.0649 35.4371 7.0800 31.3505 69.8246 13.8802 7.8983 3.8353 5.4295 23.1144 7.1805 3.7307 1.6977 9.3372 5.2994 1.4669 67.1899 21.3556 9.0810 29.0999 10.2589 30.0134 33.5399 4.9973 93.5917 70.1663 232.3701 22.5012 66.0950 62.8814 64.9867 22.9435 61.2397 25.2078 5.8670 38.4183 27.4884 0.2439 6.9724 72.2854 47.6886 11.8283 8.2917 20.2426 0.1681 88.7864 15.6295 139.4929 84.2651 10.7097 16.9523 56.7866 64.1566 104.5181 39.1242 26.3070 11.7381 5.5893 57.4229 13.0746 5.8419 2.7815 88.7570 6.8262 21.5615 26.8977 18.9975 22.5721 8.4963 21.5608 26.7691 29.5671 40.0233 16.2770 9.1674 10.9431 47.2818 82.2014 4.7615 6.1522 21.6490 28.6840 10.3568 9.0948 36.7131 57.6638 15.2033 12.8688 11.6181 6.7315 2.5097 23.8468 14.6111 2.2457 1.5077 3.5031 1.6668 228.5498 119.3011 54.8683 35.0980 26.6119 11.6410 5.3532 49.5874 7.3348 1.2742 6.6313 1.3100 3.3529 35.5120 37.6744 282.6525 3.8195 18.1162 35.5479 30.7740 5.6012 5.9371 103.0916</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="48">8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                             units="nonsi:hartree">-1295.068315</scalar>
                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">-1295.067371</scalar>
                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">-1295.148134</scalar>
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               </property>
               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.959</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.910</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.886</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.626</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.877</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.414</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.822</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.647</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.811</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.796</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.881</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.736</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.701</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.650</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.642</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.615</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.258</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.747</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.521</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.319</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.699</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.863</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.640</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.576</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">36</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.901</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.438</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.446198</scalar>
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               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7174</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-183.7424 -141.8754 -151.4297</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.8055 -3.6913 4.9920</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-24.7265 17.1404 7.5861 -1.8055 -3.6913 4.9920</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">153.7627 -54.2260 -6.2092 -54.1473 -5.6047 9.0039 -32.5421 -5.1582 23.4374 24.6188</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12388.8857 -2809.3850 -831.9483 -141.9395 486.5722 -94.1464 147.8472 -106.3090 6.0083 -1919.7816 -2056.0653 -651.3639 -40.7266 -48.8354 9.2592</array>
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                  <atom elementType="C"
                        id="a18"
                        x3="-3.130092"
                        y3="1.027347"
                        z3="-0.307317"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.50689"
                        y3="1.491217"
                        z3="0.305115"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.403242"
                        y3="0.163438"
                        z3="-0.168583"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.61071"
                        y3="-2.974659"
                        z3="-0.453175"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.626792"
                        y3="-0.218335"
                        z3="-1.078327"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.59381"
                        y3="2.381535"
                        z3="0.171066"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.369743"
                        y3="0.295988"
                        z3="-1.368204"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.712592"
                        y3="0.669066"
                        z3="-1.215825"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.696147"
                        y3="1.955164"
                        z3="-0.598785"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.114718"
                        y3="0.369224"
                        z3="2.459925"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.590861"
                        y3="1.583283"
                        z3="-0.253464"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.309427"
                        y3="-0.933975"
                        z3="-1.04231"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.903324"
                        y3="-1.975344"
                        z3="-1.470222"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.989843"
                        y3="-2.610282"
                        z3="0.186354"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.070427"
                        y3="-1.757558"
                        z3="1.796714"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.392108"
                        y3="0.059603"
                        z3="1.488731"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.914864"
                        y3="2.482534"
                        z3="1.415714"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.416243"
                        y3="2.069507"
                        z3="-0.582419"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.93338"
                        y3="0.446084"
                        z3="0.758924"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.958543"
                        y3="2.663776"
                        z3="2.353187"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.65388"
                        y3="-1.205213"
                        z3="-1.554546"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.587094"
                        y3="3.369412"
                        z3="0.645061"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.024945"
                        y3="2.872371"
                        z3="1.542917"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.815321"
                        y3="0.185496"
                        z3="-2.333559"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.870909"
                        y3="1.280348"
                        z3="-1.364864"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.723316"
                        y3="0.468263"
                        z3="-2.222404"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.587303"
                        y3="0.370557"
                        z3="-1.804554"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.556332"
                        y3="2.622358"
                        z3="-0.724396"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.202444"
                        y3="-1.47065"
                        z3="-0.481007"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.316153"
                        y3="-3.744299"
                        z3="-1.081361"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.969745"
                        y3="-1.523108"
                        z3="-0.905645"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a46" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a47" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a48" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.1910999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H22N2O7/c20-6-11(21)14(22)16(24)15(23)13-12-8(5-10(19-13)17(25)26)7-3-1-2-4-9(7)18-12/h1-4,10-11,13-16,18-25H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,22,23,15,24,17,13,19,14,20,12,10,18,11,16,21,9,8,7,4,3,1,2,5,6/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.3,17.3,26.1/rA:48OOOOOO1ONNCCC3C3CCCC3CC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s1s10;s9s10;s12;s8;s13s14;s2s11;s13;s3s16;s9s17;s4s18;s5s6s14;s17;s19;s7s20;s22;s23s25;s10;s11;s14;s15;s15;s8;s16;s9;s18;s20;s1;s22;s23;s2;s24;s24;s3;s25;s26;s4;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
