<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000245984</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.79659"
                        y3="2.31468"
                        z3="-0.8164"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.99916"
                        y3="-2.56808"
                        z3="0.00142"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.28074"
                        y3="2.41036"
                        z3="1.42842"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.4104"
                        y3="-1.09072"
                        z3="0.77103"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.35739"
                        y3="2.29725"
                        z3="-0.26455"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.07296"
                        y3="-2.78041"
                        z3="-0.79423"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.23109"
                        y3="1.96912"
                        z3="-0.63266"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.11982"
                        y3="-1.91138"
                        z3="0.73839"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.88848"
                        y3="2.94642"
                        z3="0.32752"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.73316"
                        y3="2.08807"
                        z3="-2.07034"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.2909"
                        y3="-2.78524"
                        z3="0.29941"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.82894"
                        y3="-1.96572"
                        z3="2.22964"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.26766"
                        y3="0.59329"
                        z3="-0.14939"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.22933"
                        y3="-0.54324"
                        z3="0.24944"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.93619"
                        y3="2.32654"
                        z3="0.27256"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.72855"
                        y3="-2.02791"
                        z3="0.07498"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.56271"
                        y3="2.27196"
                        z3="0.50455"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.46429"
                        y3="-2.5381"
                        z3="-1.02914"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.78023"
                        y3="2.25653"
                        z3="-0.20762"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.12997"
                        y3="-3.41431"
                        z3="-1.91112"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.55549"
                        y3="2.2682"
                        z3="1.91057"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.15152"
                        y3="-1.47241"
                        z3="-0.42307"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.98202"
                        y3="2.24455"
                        z3="0.50171"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.48505"
                        y3="-3.2103"
                        z3="-2.17558"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.77004"
                        y3="2.25265"
                        z3="2.59568"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.50572"
                        y3="-1.29013"
                        z3="-0.70399"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.98431"
                        y3="2.24221"
                        z3="1.89979"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.17711"
                        y3="-2.15244"
                        z3="-1.5774"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.46029"
                        y3="2.85808"
                        z3="1.34346"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.72945"
                        y3="3.98534"
                        z3="0.01339"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.96689"
                        y3="2.7748"
                        z3="0.40755"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.79295"
                        y3="1.8200"
                        z3="-2.14381"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.60998"
                        y3="3.1119"
                        z3="-2.4473"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.16772"
                        y3="1.4303"
                        z3="-2.74512"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.14797"
                        y3="-3.82689"
                        z3="0.61572"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.2344"
                        y3="-2.42515"
                        z3="0.72608"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.39416"
                        y3="-2.79448"
                        z3="-0.79442"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.67814"
                        y3="-1.60569"
                        z3="2.82157"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.96231"
                        y3="-1.32875"
                        z3="2.4887"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.5896"
                        y3="-2.98343"
                        z3="2.55865"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.44187"
                        y3="2.21072"
                        z3="-1.2822"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.3679"
                        y3="-3.55675"
                        z3="-1.29529"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.79189"
                        y3="2.25575"
                        z3="-1.29415"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.6049"
                        y3="-4.24073"
                        z3="-2.38154"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.60864"
                        y3="2.26965"
                        z3="2.46087"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.63848"
                        y3="-0.79162"
                        z3="0.26638"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.92572"
                        y3="2.24004"
                        z3="-0.04295"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.0058"
                        y3="-3.8846"
                        z3="-2.85511"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.7689"
                        y3="2.24751"
                        z3="3.68594"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.03952"
                        y3="-0.46245"
                        z3="-0.23285"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.92459"
                        y3="2.23285"
                        z3="2.44463"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.23264"
                        y3="-2.00245"
                        z3="-1.78852"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a41" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a42" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
               </bondArray>
               <formula concise="C22H24N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">356.2463999999997</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/C22H24N2O4/c1-21(2,27-19(25)23-17-11-7-5-8-12-17)15-16-22(3,4)28-20(26)24-18-13-9-6-10-14-18/h5-14,23-24H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,27,28,23,25,24,26,19,21,20,22,13,14,17,18,15,16,7,8,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.3,18.3,19.3,20.3,25.1,26.1/rA:52OOO1O1NNCCCCCCC2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s7;s8;s8;s7;s8s13;s1s3s5;s2s4s6;s5;s6;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s5;s6;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/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-28990.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=000245984.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">000245984</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">16 16 16 16 14 14 12 12 12 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 0 0 0 2 2 0 0 0 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">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 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="53">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 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">7 15 8 16 15 16 15 17 41 16 18 42 9 10 13 11 12 14 29 30 31 32 33 34 35 36 37 38 39 40 14 19 21 20 22 23 43 24 44 25 45 26 46 27 47 28 48 27 49 28 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.4869 1.3879 1.4934 1.3826 1.209 1.21 1.401 1.43 1.0248 1.4015 1.4317 1.0238 1.5196 1.5275 1.4587 1.5257 1.5203 1.457 1.106 1.097 1.0949 1.0956 1.0979 1.099 1.098 1.0963 1.0987 1.096 1.1063 1.096 1.2051 1.4106 1.406 1.4102 1.4055 1.3956 1.0866 1.3956 1.0863 1.3945 1.0951 1.395 1.0964 1.3981 1.0896 1.3985 1.0898 1.3996 1.0903 1.399 1.0918 1.0868 1.0868</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">7 8 15 15 17 16 16 18 1 1 1 9 9 10 2 2 2 11 11 12 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 35 35 36 8 8 8 38 38 39 1 1 3 2 2 4 5 5 19 6 6 20 17 17 23 18 18 24 17 17 25 18 18 26 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">15 16 17 41 41 18 42 42 9 10 13 10 13 13 11 12 14 12 14 14 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 3 5 5 4 6 6 19 21 21 20 22 22 23 43 43 24 44 44 25 45 45 26 46 46 27 47 47 28 48 48 27 49 49 28 50 50 25 51 51 26 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">120.2056 119.443 124.9207 117.2962 117.5867 124.5183 117.6731 117.8086 110.2409 100.527 106.5181 113.7312 112.7309 112.1504 100.4944 108.9506 107.6808 114.1169 112.5556 112.1548 111.1955 111.4343 111.8058 106.4128 107.5572 108.1902 111.2232 111.0321 111.2356 108.2789 108.0634 106.8338 111.1358 111.1291 111.3084 108.1515 106.9214 108.0187 111.7018 111.0378 111.6792 106.9401 108.1865 107.054 125.0316 105.7489 129.1326 125.0891 106.4273 128.483 117.1401 122.2441 120.6153 117.1419 122.1925 120.6642 119.128 120.9383 119.9335 119.0783 121.022 119.8996 119.1322 120.459 120.4071 119.1379 120.8777 119.9838 120.6435 119.4592 119.897 120.6635 119.4507 119.8858 120.7588 119.3679 119.8732 120.7338 119.1301 120.1361 119.7214 120.1829 120.0957 119.7223 120.1259 120.1517</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A87 A88 A89 A90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">7 8 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">13 14 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">14 13 14 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">17 4 17 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">176.8367</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">177.4912</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.8141</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0539</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="119">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">15 15 15 7 7 16 16 16 8 8 17 17 41 41 15 15 41 41 18 18 42 42 16 16 42 42 1 1 1 9 9 9 10 10 10 1 1 1 10 10 10 13 13 13 1 1 1 9 9 9 13 13 13 2 2 2 12 12 12 14 14 14 2 2 2 11 11 11 14 14 14 5 5 21 21 5 5 19 19 6 6 22 22 6 6 20 20 17 17 43 43 18 18 44 44 17 17 45 45 18 18 46 46 19 19 47 47 20 20 48 48 21 21 49 49 22 22 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">7 7 7 15 15 8 8 8 16 16 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">9 10 13 3 5 11 12 14 4 6 1 3 1 3 19 21 19 21 2 4 2 4 20 22 20 22 2 11 12 2 11 12 2 11 12 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 23 43 23 43 25 45 25 45 24 44 24 44 26 46 26 46 27 47 27 47 28 48 28 48 27 49 27 49 28 50 28 50 25 51 25 51 26 52 26 52 23 51 23 51 24 52 24 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">59.8607 -179.8212 -62.7492 -19.817 163.3128 176.7841 -63.0192 58.8474 5.1107 -175.1482 -178.754 4.5502 -3.9856 179.3186 -179.4311 0.296 5.8143 -174.4586 179.1648 -1.1059 -0.8357 178.8936 178.402 -2.0307 -1.5975 177.9698 -37.1496 -147.0293 81.0594 -156.9583 93.1621 -38.7493 70.8126 -39.0671 -170.9785 -65.2295 53.3132 174.5303 -177.2424 -58.6997 62.5174 53.6541 172.1968 -66.5861 177.4991 -61.8506 56.9841 -64.7203 55.93 174.7646 64.6767 -174.673 -55.8383 61.4453 -178.0594 -57.6156 -54.9647 65.5307 -174.0255 175.7383 -63.7663 56.6775 -173.0707 67.6499 -51.7586 -61.6809 179.0397 59.6312 67.8168 -51.4626 -170.8711 179.3965 -0.4898 -0.3353 179.7784 -179.545 0.9232 0.1729 -179.3589 179.6082 -0.5211 0.0339 179.9045 -179.5858 0.7042 -0.0334 -179.7434 0.2637 -179.5512 -179.8488 0.3363 -0.0477 179.9149 -179.9198 0.0428 0.0638 -179.869 179.5958 -0.337 0.0468 -179.9796 179.7595 -0.2669 -0.0321 179.9998 179.7821 -0.186 0.0611 179.9184 -179.9013 -0.044 -0.1349 179.8332 179.7976 -0.2343 -0.0607 -179.9179 179.9659 0.1087</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">272</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</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">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 23436 NPrTT= 119976 LenC2= 19907 LenP2D= 59976.</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= 328 RedAO= T EigKep= 6.30D-04 NBF= 328</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328</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 17 out of a maximum of 272</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="150">0.00250 0.00389 0.00421 0.00483 0.00499 0.00734 0.01119 0.01287 0.01313 0.01435 0.01478 0.01519 0.01722 0.01772 0.01811 0.01994 0.01998 0.02049 0.02052 0.02086 0.02097 0.02103 0.02106 0.02110 0.02114 0.02119 0.02123 0.02129 0.02130 0.02137 0.02151 0.02626 0.02734 0.02908 0.03283 0.04226 0.04421 0.04944 0.05199 0.05681 0.05700 0.05715 0.05723 0.05767 0.05786 0.05853 0.05918 0.06276 0.06684 0.06999 0.08317 0.08448 0.09640 0.15225 0.15872 0.15939 0.15950 0.15989 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16012 0.16022 0.16025 0.16084 0.16395 0.16783 0.17378 0.17856 0.21374 0.21987 0.22000 0.22001 0.22057 0.22438 0.23049 0.23578 0.23674 0.24961 0.24996 0.25186 0.25552 0.25855 0.28252 0.29686 0.29815 0.30167 0.30832 0.32418 0.33028 0.33123 0.33737 0.33798 0.33828 0.33910 0.33948 0.34031 0.34110 0.34112 0.34148 0.34200 0.34242 0.34356 0.34603 0.34658 0.34797 0.34849 0.34909 0.35099 0.35187 0.35236 0.35267 0.35523 0.37080 0.37403 0.40738 0.41048 0.41065 0.41520 0.41693 0.42770 0.43532 0.43778 0.44034 0.44623 0.44909 0.45323 0.45628 0.45897 0.45959 0.46358 0.46495 0.47301 0.48093 0.50155 0.52418 0.88993 1.00218 1.03702</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.51939483D-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">0.00181546 0.00000087</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000025 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="262">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 R51 R52 R53 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 A88 A89 A90 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</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="262">2.87737 2.68437 2.88201 2.67169 2.36715 2.36856 2.61759 2.68183 1.93129 2.62255 2.68902 1.93177 2.91974 2.91540 2.79025 2.91379 2.92096 2.78874 2.07772 2.08648 2.08762 2.08537 2.08498 2.08254 2.08497 2.08477 2.08281 2.08654 2.07874 2.08679 2.32826 2.68666 2.68407 2.68609 2.68478 2.66384 2.07445 2.66348 2.07443 2.66691 2.06299 2.66775 2.06308 2.67335 2.07122 2.67348 2.07062 2.67220 2.07110 2.67154 2.07121 2.06951 2.06947 2.07261 2.06535 2.23500 1.99881 2.04743 2.22659 2.00699 2.04961 1.92601 1.78437 1.88185 1.94973 1.96671 1.94543 1.78564 1.90709 1.91249 1.95725 1.94651 1.94763 1.93265 1.90640 1.91148 1.90762 1.90857 1.89674 1.91698 1.91206 1.93056 1.90258 1.89968 1.90165 1.91415 1.91628 1.93011 1.90183 1.90204 1.89908 1.90914 1.93171 1.91115 1.89540 1.89865 1.91739 2.19395 1.85840 2.23041 2.19364 1.86918 2.22037 2.04740 2.14666 2.08913 2.04645 2.14721 2.08952 2.09904 2.09129 2.09286 2.09865 2.09234 2.09219 2.08168 2.08551 2.11593 2.08146 2.09354 2.10817 2.10032 2.08469 2.09816 2.10062 2.08427 2.09829 2.11729 2.07505 2.09084 2.11682 2.06797 2.09839 2.07891 2.10132 2.10295 2.07930 2.10026 2.10363 3.03414 3.11944 3.18343 3.18693 1.17921 -3.02774 -0.97553 -0.34367 2.82712 3.04027 -1.16581 0.97312 0.05678 -3.08180 3.11025 -0.00134 -0.10080 3.07079 3.13105 -0.00836 0.06058 -3.07883 -3.12187 0.02279 0.01924 -3.11928 -3.12478 0.01768 0.01729 -3.12343 -0.77110 -2.75511 1.30701 -2.86651 1.43266 -0.78839 1.14540 -0.83861 -3.05967 -1.14144 0.96023 3.03561 -3.11399 -1.01232 1.06306 0.96322 3.06488 -1.14291 3.14003 -1.05386 1.04273 -1.08374 1.00556 3.10215 1.13381 -3.06008 -0.96349 1.04956 3.13880 -1.04857 -0.99186 1.09737 -3.08999 3.09246 -1.10149 0.99433 -3.01627 1.17921 -0.93710 -1.04910 -3.13681 1.03007 1.14916 -0.93855 -3.05486 -3.14122 -0.00045 -0.00174 3.13904 -3.14066 0.01196 0.00316 -3.12740 -3.14023 0.00074 0.00052 3.14150 3.13956 0.00274 -0.00114 -3.13796 -0.00113 -3.13580 3.14128 0.00661 0.00006 3.14051 -3.14091 -0.00047 -0.00178 -3.13955 3.12858 -0.00919 0.00121 -3.13578 3.13799 0.00100 0.00251 -3.14012 3.13713 -0.00550 -0.00001 3.13902 -3.14045 -0.00142 -0.00105 3.14158 3.13668 -0.00388 -0.00063 -3.13965 3.13628 -0.00275</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000196 0.000029 0.009269 0.001816</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.755582e-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="53">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 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">7 15 8 16 15 16 15 17 41 16 18 42 9 10 13 11 12 14 29 30 31 32 33 34 35 36 37 38 39 40 14 19 21 20 22 23 43 24 44 25 45 26 46 27 47 28 48 27 49 28 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.5227 1.4205 1.5251 1.4137 1.2526 1.2533 1.3852 1.4192 1.022 1.3878 1.423 1.0223 1.545 1.5427 1.4765 1.5418 1.5457 1.4757 1.0995 1.1041 1.1047 1.1035 1.1033 1.102 1.1033 1.1032 1.1022 1.1041 1.1 1.1043 1.232 1.4217 1.4203 1.4214 1.4207 1.4096 1.0977 1.4094 1.0977 1.4112 1.0917 1.4117 1.0917 1.4146 1.096 1.4147 1.0957 1.414 1.096 1.4137 1.096 1.0951 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0002|-DE/DX =    0.0|-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 =    0.0001|-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 =    0.0001|-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="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">7 8 15 15 17 16 16 18 1 1 1 9 9 10 2 2 2 11 11 12 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 35 35 36 8 8 8 38 38 39 1 1 3 2 2 4 5 5 19 6 6 20 17 17 23 18 18 24 17 17 25 18 18 26 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">15 16 17 41 41 18 42 42 9 10 13 10 13 13 11 12 14 12 14 14 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 3 5 5 4 6 6 19 21 21 20 22 22 23 43 43 24 44 44 25 45 45 26 46 46 27 47 47 28 48 48 27 49 49 28 50 50 25 51 51 26 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">118.7575 118.3572 128.0538 114.529 117.3067 127.5696 114.9921 117.4383 110.346 102.2291 107.8399 111.7132 112.6755 111.4685 102.2962 109.2625 109.5975 112.1445 111.5253 111.5897 110.7301 109.2343 109.5349 109.2893 109.3468 108.6726 109.8345 109.5542 110.6163 109.0095 108.8433 108.953 109.6752 109.7945 110.5899 108.9655 108.9766 108.8081 109.3971 110.6773 109.5066 108.5897 108.7835 109.8532 125.702 106.4793 127.7966 125.6914 107.0947 127.2139 117.3035 122.9982 119.6982 117.2512 123.0264 119.7224 120.2654 119.8247 119.9099 120.2414 119.886 119.8726 119.2717 119.4961 121.229 119.2597 119.9567 120.7831 120.3398 119.4438 120.2152 120.3579 119.419 120.2231 121.3116 118.8923 119.7957 121.2822 118.4854 120.2319 119.1129 120.3973 120.4897 119.1364 120.3358 120.5276</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">7 8 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">13 14 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">14 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">17 4 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">173.8357</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.7219</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">182.392</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="118">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">15 15 15 7 7 16 16 16 8 8 17 17 41 41 15 15 41 41 18 18 42 42 16 16 42 42 1 1 1 9 9 9 10 10 10 1 1 1 10 10 10 13 13 13 1 1 1 9 9 9 13 13 13 2 2 2 12 12 12 14 14 14 2 2 2 11 11 11 14 14 14 5 5 21 21 5 5 19 19 6 6 22 22 6 6 20 20 17 17 43 43 18 18 44 44 17 17 45 45 18 18 46 46 19 19 47 47 20 20 48 48 21 21 49 49 22 22 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">7 7 7 15 15 8 8 8 16 16 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">9 10 13 3 5 11 12 14 4 6 1 3 1 3 19 21 19 21 2 4 2 4 20 22 20 22 2 11 12 2 11 12 2 11 12 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 23 43 23 43 25 45 25 45 24 44 24 44 26 46 26 46 27 47 27 47 28 48 28 48 27 49 27 49 28 50 28 50 25 51 25 51 26 52 26 52 23 51 23 51 24 52 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">67.5771 -173.4685 -55.8775 -19.6727 161.9327 174.1962 -66.8016 55.7573 3.2888 -176.6136 178.2034 -0.1467 -5.7603 175.8896 179.4056 -0.4773 3.4639 -176.419 -178.8043 1.2952 1.1324 -178.7681 -179.0459 1.0085 1.0187 -178.9269 -44.2198 -157.894 74.8462 -164.2726 82.0532 -45.2067 65.5879 -48.0863 -175.3461 -65.3945 55.0124 173.9327 -178.4012 -57.9943 60.926 55.2059 175.6128 -65.4669 179.9346 -60.3577 59.7664 -62.0804 57.6273 177.7514 64.9686 -175.3237 -55.1996 60.1187 179.8224 -60.0957 -56.8327 62.871 -177.0472 177.1832 -63.1131 56.9688 -172.8103 67.5774 -53.6742 -60.1182 -179.7305 59.0179 65.8308 -53.7815 -175.0331 -179.9925 -0.0416 -0.1055 179.8454 -179.9292 0.715 0.1905 -179.1652 -179.9133 0.0498 0.0341 179.9973 179.8793 0.1395 -0.065 -179.8048 -0.0661 -179.6629 179.9831 0.3862 -0.0033 179.938 -179.9665 -0.0252 -0.1076 -179.8863 179.2366 -0.5421 0.0666 -179.6688 179.8042 0.0688 0.1492 -179.912 179.7429 -0.3183 0.0039 179.856 -179.937 -0.0848 -0.0622 179.9992 179.7145 -0.2241 -0.036 -179.8879 179.6948</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.796592"
                                 y3="2.314681"
                                 z3="-0.816399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.999157"
                                 y3="-2.568083"
                                 z3="0.001424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.280743"
                                 y3="2.410364"
                                 z3="1.42842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.410404"
                                 y3="-1.090716"
                                 z3="0.771032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.357389"
                                 y3="2.297248"
                                 z3="-0.26455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.072962"
                                 y3="-2.780409"
                                 z3="-0.79423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.231093"
                                 y3="1.969122"
                                 z3="-0.632662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.119817"
                                 y3="-1.911378"
                                 z3="0.738388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.888482"
                                 y3="2.946417"
                                 z3="0.32752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.733155"
                                 y3="2.088068"
                                 z3="-2.070339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.290898"
                                 y3="-2.785242"
                                 z3="0.299412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.828941"
                                 y3="-1.965719"
                                 z3="2.229644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.267661"
                                 y3="0.593287"
                                 z3="-0.149388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.229329"
                                 y3="-0.543239"
                                 z3="0.249439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.93619"
                                 y3="2.326541"
                                 z3="0.272564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.72855"
                                 y3="-2.027911"
                                 z3="0.074983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.562714"
                                 y3="2.271963"
                                 z3="0.504545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.464291"
                                 y3="-2.538102"
                                 z3="-1.029142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.780228"
                                 y3="2.256531"
                                 z3="-0.207622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.129972"
                                 y3="-3.414312"
                                 z3="-1.911119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.555487"
                                 y3="2.268202"
                                 z3="1.910569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.151518"
                                 y3="-1.47241"
                                 z3="-0.423065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.982019"
                                 y3="2.244552"
                                 z3="0.501705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.485051"
                                 y3="-3.210303"
                                 z3="-2.175576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.770039"
                                 y3="2.252648"
                                 z3="2.595683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.505724"
                                 y3="-1.290125"
                                 z3="-0.703986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.984305"
                                 y3="2.24221"
                                 z3="1.899793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.177106"
                                 y3="-2.152438"
                                 z3="-1.577402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.460285"
                                 y3="2.858082"
                                 z3="1.343464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.729451"
                                 y3="3.985338"
                                 z3="0.013388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.966886"
                                 y3="2.774796"
                                 z3="0.407548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.792949"
                                 y3="1.8200"
                                 z3="-2.143811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.609982"
                                 y3="3.111895"
                                 z3="-2.447298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.167721"
                                 y3="1.430303"
                                 z3="-2.745121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.147967"
                                 y3="-3.826892"
                                 z3="0.615716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.234399"
                                 y3="-2.425146"
                                 z3="0.726082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.394159"
                                 y3="-2.794476"
                                 z3="-0.794419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.678142"
                                 y3="-1.60569"
                                 z3="2.821565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.962307"
                                 y3="-1.328749"
                                 z3="2.488701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.589603"
                                 y3="-2.98343"
                                 z3="2.558649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.441867"
                                 y3="2.210721"
                                 z3="-1.2822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.367895"
                                 y3="-3.55675"
                                 z3="-1.29529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.791891"
                                 y3="2.255745"
                                 z3="-1.294147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.604895"
                                 y3="-4.240725"
                                 z3="-2.381544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.608644"
                                 y3="2.269649"
                                 z3="2.460869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.638484"
                                 y3="-0.791623"
                                 z3="0.266377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.925719"
                                 y3="2.240039"
                                 z3="-0.042954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.005804"
                                 y3="-3.884598"
                                 z3="-2.855113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.768897"
                                 y3="2.247509"
                                 z3="3.685942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.039524"
                                 y3="-0.462449"
                                 z3="-0.23285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.924587"
                                 y3="2.232852"
                                 z3="2.444627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.232644"
                                 y3="-2.002449"
                                 z3="-1.788523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a41" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a42" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                        </bondArray>
                        <formula concise="C22H24N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.2463999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H24N2O4/c1-21(2,27-19(25)23-17-11-7-5-8-12-17)15-16-22(3,4)28-20(26)24-18-13-9-6-10-14-18/h5-14,23-24H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,27,28,23,25,24,26,19,21,20,22,13,14,17,18,15,16,7,8,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.3,18.3,19.3,20.3,25.1,26.1/rA:52OOO1O1NNCCCCCCC2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s7;s8;s8;s7;s8s13;s1s3s5;s2s4s6;s5;s6;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s5;s6;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1969104 0.1476631 0.1018180</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="96">-14.03312 -10.04717 -10.04274 -9.99512 -9.99231 -9.95026 -9.94686 -9.90660 -9.90447 -9.90293 -9.90149 -9.90016 -9.89961 -9.89557 -9.89465 -9.89460 -9.89306 -9.89211 -9.89125 -9.88941 -9.88878 -9.88535 -9.88256 -1.02790 -1.02144 -0.94800 -0.94323 -0.86640 -0.86141 -0.77564 -0.77288 -0.75402 -0.74325 -0.67890 -0.67762 -0.67502 -0.67147 -0.66756 -0.63752 -0.63459 -0.59621 -0.59197 -0.57164 -0.56058 -0.55622 -0.54231 -0.52633 -0.51409 -0.50328 -0.49626 -0.47649 -0.47367 -0.43604 -0.43454 -0.43315 -0.43169 -0.40962 -0.40746 -0.40616 -0.39940 -0.39745 -0.39484 -0.38747 -0.38446 -0.38334 -0.38300 -0.36906 -0.36700 -0.35910 -0.35565 -0.35100 -0.34820 -0.34338 -0.34024 -0.33314 -0.32987 -0.32009 -0.31744 -0.31725 -0.31283 -0.31016 -0.30630 -0.30067 -0.29814 -0.27469 -0.27081 -0.26027 -0.25740 -0.24505 -0.24025 -0.22662 -0.22566 -0.22092 -0.22013 -0.19150 -0.18785</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="227">-0.03576 -0.03516 -0.02995 -0.02836 -0.01827 0.00972 0.01555 0.01888 0.06311 0.06813 0.07869 0.08920 0.09258 0.10088 0.10297 0.11206 0.11504 0.11644 0.11697 0.11980 0.12733 0.13138 0.13545 0.13568 0.14046 0.14232 0.14623 0.15296 0.15579 0.15918 0.16182 0.16594 0.16931 0.17666 0.17772 0.18378 0.18463 0.18718 0.19110 0.19627 0.19963 0.20473 0.20699 0.21132 0.22057 0.22762 0.22923 0.23260 0.23593 0.24010 0.24919 0.26179 0.26337 0.26938 0.27270 0.27535 0.27771 0.27926 0.28240 0.28549 0.29000 0.29861 0.30161 0.30333 0.30877 0.31320 0.31627 0.31698 0.32198 0.32763 0.33208 0.33557 0.33727 0.35089 0.35417 0.36085 0.36286 0.36728 0.37150 0.37399 0.37803 0.38416 0.38840 0.39252 0.39440 0.39991 0.40243 0.40548 0.40808 0.41227 0.41498 0.42081 0.42254 0.42372 0.42937 0.44094 0.44575 0.45178 0.45973 0.46364 0.47448 0.48123 0.48984 0.49522 0.49603 0.50825 0.50921 0.53034 0.54071 0.55221 0.56657 0.57096 0.58711 0.59381 0.59599 0.60136 0.61115 0.61464 0.62321 0.63078 0.64195 0.64447 0.65338 0.66514 0.67280 0.67992 0.68668 0.69345 0.70061 0.70931 0.71097 0.73413 0.74134 0.76742 0.77813 0.79084 0.80123 0.81163 0.82876 0.84245 0.85043 0.85489 0.86469 0.87138 0.91165 0.92236 0.92437 0.92824 0.93221 0.93555 0.94507 0.94800 0.94902 0.96547 0.97060 0.97603 0.99388 1.00372 1.01308 1.02520 1.04213 1.04717 1.04962 1.07041 1.07962 1.08416 1.08717 1.09816 1.12189 1.12675 1.13397 1.13696 1.14717 1.15012 1.16049 1.17530 1.18927 1.19630 1.22156 1.22357 1.24407 1.24838 1.25710 1.30311 1.31042 1.31066 1.32974 1.36435 1.38531 1.40690 1.43392 1.46479 1.49317 1.52028 1.54020 1.74621 1.76443 1.80181 1.82939 22.29240 22.30681 22.39000 22.41180 22.41851 22.55503 22.55920 22.56107 22.56734 22.58354 22.59377 22.63319 22.63614 22.64133 22.65147 22.66187 22.68265 22.69384 22.69558 22.79627 22.80823 22.93122 31.50529 31.52664 41.55796 41.56286 41.57130 41.58546</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="328">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.473402"
                                 y3="2.349872"
                                 z3="2.119259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.291374"
                                 y3="-1.573932"
                                 z3="-0.665507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.948423"
                                 y3="2.394572"
                                 z3="0.735646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.468559"
                                 y3="-3.530198"
                                 z3="-2.347226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.694522"
                                 y3="2.344474"
                                 z3="2.826658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.648269"
                                 y3="-1.477495"
                                 z3="-1.042805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.935909"
                                 y3="2.367218"
                                 z3="2.149955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.247715"
                                 y3="-2.445374"
                                 z3="-1.880866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.706327"
                                 y3="2.965967"
                                 z3="1.18749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.929475"
                                 y3="4.021545"
                                 z3="-0.24989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.134875"
                                 y3="2.743976"
                                 z3="0.117923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.782907"
                                 y3="1.772877"
                                 z3="-2.283773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.600932"
                                 y3="3.090974"
                                 z3="-2.589919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.118573"
                                 y3="1.378037"
                                 z3="-2.823977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.096899"
                                 y3="-3.77387"
                                 z3="0.903516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.158005"
                                 y3="-2.3282"
                                 z3="1.001246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.461117"
                                 y3="-2.823192"
                                 z3="-0.575179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.548681"
                                 y3="-1.399237"
                                 z3="2.851947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.814244"
                                 y3="-1.179534"
                                 z3="2.468521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.492736"
                                 y3="-2.839425"
                                 z3="2.666095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.429397"
                                 y3="2.356338"
                                 z3="-1.105144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.328955"
                                 y3="-3.670046"
                                 z3="-1.178566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.756174"
                                 y3="2.42376"
                                 z3="-1.084477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.515431"
                                 y3="-4.488253"
                                 z3="-2.34617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.515893"
                                 y3="2.319857"
                                 z3="2.642757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.837544"
                                 y3="-0.823502"
                                 z3="-0.015302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.90032"
                                 y3="2.416724"
                                 z3="0.192796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.915353"
                                 y3="-4.291115"
                                 z3="-2.996811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.6718"
                                 y3="2.318447"
                                 z3="3.922077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.236505"
                                 y3="-0.632426"
                                 z3="-0.667139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.875527"
                                 y3="2.362712"
                                 z3="2.712429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.301976"
                                 y3="-2.359405"
                                 z3="-2.164382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a41" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a42" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                        </bondArray>
                        <formula concise="C22H24N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.2463999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H24N2O4/c1-21(2,27-19(25)23-17-11-7-5-8-12-17)15-16-22(3,4)28-20(26)24-18-13-9-6-10-14-18/h5-14,23-24H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,27,28,23,25,24,26,19,21,20,22,13,14,17,18,15,16,7,8,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.3,18.3,19.3,20.3,25.1,26.1/rA:52OOO1O1NNCCCCCCC2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s7;s8;s8;s7;s8s13;s1s3s5;s2s4s6;s5;s6;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s5;s6;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1825112 0.1434338 0.0979298</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= 318 318 318 318 318 MxSgAt= 52 MxSgA2= 52.</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 23436 NPrTT= 119976 LenC2= 19701 LenP2D= 59075.</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= 328 RedAO= T EigKep= 6.82D-04 NBF= 328</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328</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= 317 317 317 317 317 MxSgAt= 52 MxSgA2= 52.</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">-1260.84638605380</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.79058759977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.055798454033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.25266114250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.462073542727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.22399425635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.028666886147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.42085403557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.196859779216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.47903389360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058179858034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.48025907059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001225176987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.48046638365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000207313066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.48048748240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021098752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.48059686901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109386604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.48061004714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013178133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.48060263956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007407578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.48061131468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008675120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.48061158608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000271399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.48061159309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.48061159331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.48061159341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.48061159349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</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">-1261.48061159</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">1.256551589466e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.189926009901e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.048458928152e+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=      345342 IEndB=      345342 NGot=   939524096 MDV=   939303307</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939303307 LenY=   939195282</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">-6.06563469e-01 -7.76927085e-01 -1.03689317e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">8 8 8 8 7 7 6 6 6 6 6 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006654229 0.004738478 -0.018995858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005283669 -0.017816457 -0.009432939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011388068 0.000818815 0.063534124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020466600 0.050585239 0.034261443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003345589 -0.001812936 0.012988037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008498093 0.008220413 0.004278683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001624478 0.002741685 -0.005558283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000835366 -0.006183955 -0.002526094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004338087 0.008052083 0.017595077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006404172 -0.000593315 -0.008732329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011009332 -0.003323169 -0.000999728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007913584 0.006088872 0.016398550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007919253 0.035758317 -0.012204423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003146540 -0.034753767 0.013635353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028732966 -0.000635529 -0.056930957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004550416 -0.049004151 -0.038713425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014981267 0.002183363 -0.015509793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019821332 -0.007526055 0.000482127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002090874 0.001164432 0.000295015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001036756 0.000634722 0.000858523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012316624 -0.000296793 0.008687671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005606062 0.010977004 0.010116358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009104894 -0.000037079 -0.006463258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004668772 -0.007663402 -0.007554543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002388634 -0.000121986 0.008137831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007566584 0.005971138 0.002552863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009074307 0.000152835 0.007202544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010553824 0.002404632 -0.001194403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001685775 -0.001824915 -0.004431207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000727986 0.003585000 -0.005517497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006447771 -0.002484527 -0.002817479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005482779 -0.001434247 0.000947636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000528201 0.004723183 0.002123943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001804128 -0.003339915 0.000754382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002859309 -0.002399404 0.003554365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003757004 0.002528365 0.002638477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001064927 0.002679659 -0.002736490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006306740 0.001155850 0.000534847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003271083 -0.000851792 -0.002567138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001336032 -0.006873546 -0.001342888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003507000 -0.000023153 0.003833917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001366836 0.003256334 0.002611086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001238859 -0.000092243 -0.006744166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004653161 -0.005074240 -0.002456232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002260237 0.000128891 -0.002862645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001185949 -0.003549200 -0.002903875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003894136 0.000093745 -0.002357409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001931193 -0.002703250 -0.002694966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000194220 -0.000100148 0.003661525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000382230 0.001360568 0.001121267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005311981 -0.000020696 0.002720372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005761514 0.000536247 -0.001277992</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063534124</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012477608</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">-1261.50002026085</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.50005801770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037756847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.50005700171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001015991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.50005824468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001242974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.50005825281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.50005826617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.50005826662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.50005826673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.50005826680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</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">-1261.50005827</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.255215595534e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.099180907900e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.003957167596e+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=      345342 IEndB=      345342 NGot=   939524096 MDV=   939303307</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939303307 LenY=   939195282</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="328">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328</array>
                     <array dataType="xsd:string" dictRef="x:label" size="328">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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="328">-18.799676 -18.790996 -18.749768 -18.742607 -14.045845 -14.037341 -10.049086 -10.041705 -9.998838 -9.995421 -9.957102 -9.950762 -9.911070 -9.909924 -9.909264 -9.908666 -9.904675 -9.904317 -9.903577 -9.901478 -9.899989 -9.898518 -9.897470 -9.897176 -9.895050 -9.893156 -9.888494 -9.887436 -1.005895 -0.996455 -0.928872 -0.921093 -0.871672 -0.864446 -0.772070 -0.767058 -0.748284 -0.737498 -0.679179 -0.675445 -0.673568 -0.670400 -0.663953 -0.632045 -0.629528 -0.595063 -0.589527 -0.570345 -0.560803 -0.555306 -0.539905 -0.522602 -0.512562 -0.502275 -0.493106 -0.476912 -0.471111 -0.438511 -0.433361 -0.425845 -0.422241 -0.406527 -0.404197 -0.402292 -0.394712 -0.394524 -0.391091 -0.387353 -0.383072 -0.381491 -0.376460 -0.370124 -0.365695 -0.356499 -0.353179 -0.351716 -0.348510 -0.343085 -0.340040 -0.330951 -0.326100 -0.320380 -0.319267 -0.316503 -0.315243 -0.312700 -0.306342 -0.303012 -0.298332 -0.276004 -0.269791 -0.255120 -0.249332 -0.242328 -0.235753 -0.225864 -0.222548 -0.220781 -0.215202 -0.194894 -0.188228 -0.043662 -0.039723 -0.036910 -0.032366 -0.026011 0.001229 0.006931 0.014098 0.060307 0.065850 0.069966 0.078692 0.085944 0.094904 0.099678 0.104963 0.108787 0.110426 0.113606 0.115766 0.121848 0.126246 0.131802 0.132784 0.134293 0.138436 0.140009 0.144103 0.146808 0.152956 0.160010 0.164037 0.167840 0.169699 0.172503 0.178760 0.181589 0.183549 0.185214 0.188177 0.193199 0.197545 0.203878 0.211199 0.213494 0.217952 0.223136 0.225610 0.230781 0.234309 0.249493 0.256915 0.260962 0.264897 0.268535 0.269936 0.271270 0.275901 0.280136 0.284601 0.285870 0.294986 0.297052 0.300071 0.305206 0.306535 0.309323 0.315732 0.318084 0.323630 0.323819 0.331473 0.334415 0.344010 0.350537 0.353292 0.357824 0.363213 0.363754 0.366134 0.374684 0.377497 0.382949 0.385490 0.387948 0.391222 0.391326 0.394924 0.398174 0.404735 0.406160 0.410667 0.415700 0.418341 0.426962 0.434574 0.437696 0.439171 0.444395 0.452143 0.460570 0.466301 0.475680 0.482396 0.484518 0.486920 0.496427 0.508219 0.523907 0.524102 0.539700 0.549854 0.571362 0.575954 0.582501 0.597644 0.602111 0.607367 0.609415 0.613671 0.623862 0.628812 0.633608 0.648001 0.653864 0.665383 0.672154 0.677908 0.684511 0.696975 0.700404 0.714261 0.719609 0.759603 0.767238 0.795379 0.805776 0.810689 0.823424 0.835730 0.842965 0.848264 0.858974 0.861403 0.904742 0.909002 0.914944 0.918501 0.923538 0.928843 0.931513 0.935991 0.942699 0.948611 0.962968 0.971872 0.984509 0.993729 1.000484 1.016708 1.028872 1.039384 1.041253 1.051209 1.063595 1.069260 1.080784 1.090882 1.114336 1.123298 1.131703 1.136389 1.137965 1.142492 1.146323 1.160268 1.170327 1.187639 1.201131 1.218825 1.221780 1.235200 1.251258 1.288345 1.293949 1.300880 1.310839 1.335678 1.362426 1.382219 1.418774 1.450114 1.489042 1.504183 1.542913 1.743497 1.756198 1.786066 1.804618 22.285645 22.295921 22.384874 22.396869 22.406671 22.546545 22.553348 22.558842 22.565433 22.567624 22.586278 22.627124 22.629156 22.631867 22.638812 22.646262 22.669646 22.677502 22.682489 22.776042 22.780202 22.907082 31.495570 31.523446 41.549220 41.553249 41.567249 41.574220</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.255215595534D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT15178S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-31T15:37:08.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            size="328">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S</array>
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                             dictRef="g:totaloccup"
                             rows="328">1.13233 0.85932 0.94210 0.90745 1.00416 1.27535 1.16345 0.21430 0.48187 0.34537 1.13234 0.85931 0.94306 0.90657 0.98794 1.21041 1.24239 0.17169 0.42374 0.44208 1.13242 0.85924 0.96894 0.83973 1.27693 1.06660 1.08238 0.39884 0.38914 0.22639 1.13242 0.85922 0.96831 0.84602 1.27258 1.06421 1.08813 0.40586 0.26973 0.32736 1.15910 0.83114 0.81816 0.75920 0.95390 1.18614 0.98599 0.12345 0.48509 0.18913 1.15910 0.83118 0.81814 0.75231 0.97845 1.05896 1.08993 0.16365 0.29607 0.33811 1.17446 0.81383 0.75629 0.47693 0.70485 0.88433 0.94132 -0.02035 0.02893 -0.02087 1.17447 0.81382 0.75688 0.47633 0.78097 0.86137 0.88667 -0.01038 0.02962 -0.03219 1.17418 0.81429 0.72518 0.70639 0.92282 0.89224 0.92490 0.20264 0.17718 0.21316 1.17421 0.81422 0.72839 0.70044 0.93049 0.94087 0.85646 0.22145 0.23182 0.13757 1.17421 0.81422 0.72814 0.70253 0.88894 0.90555 0.93488 0.17022 0.19236 0.23122 1.17418 0.81429 0.72498 0.70610 0.94770 0.94433 0.84716 0.23352 0.23541 0.12192 1.17445 0.81355 0.74991 0.29494 0.81483 0.94206 0.82713 0.20906 -0.01387 0.16856 1.17444 0.81357 0.74850 0.30144 0.80035 0.94738 0.83972 0.17977 -0.00453 0.18504 1.17442 0.81425 0.80024 0.12097 0.85467 0.79539 0.85327 0.07194 0.13026 0.08313 1.17441 0.81426 0.80002 0.12286 0.82901 0.84468 0.83637 0.07982 0.10747 0.11142 1.17439 0.81407 0.76781 0.29669 0.84588 0.80549 0.92388 -0.10453 0.19896 -0.20442 1.17440 0.81405 0.76707 0.29802 0.80431 0.90526 0.86509 -0.07898 -0.06285 0.05026 1.17430 0.81410 0.74792 0.52528 0.91363 0.79836 0.93407 0.07910 0.25932 0.20159 1.17430 0.81411 0.74743 0.53231 0.92225 0.87872 0.84587 0.15047 0.19861 0.20127 1.17431 0.81406 0.75020 0.55190 0.96678 0.77209 0.90532 0.10357 0.23278 0.08022 1.17431 0.81403 0.75101 0.54638 0.92282 0.87254 0.85030 0.04452 0.15547 0.21374 1.17438 0.81412 0.75584 0.50403 0.93399 0.76085 0.92792 0.10012 0.25073 -0.00338 1.17439 0.81414 0.75703 0.50075 0.91237 0.87402 0.83346 0.00318 0.12845 0.19811 1.17439 0.81408 0.75570 0.52597 0.92216 0.75022 0.94653 -0.05725 0.24552 0.14563 1.17439 0.81402 0.75704 0.52988 0.91899 0.87930 0.82139 0.02988 0.13721 0.14499 1.17436 0.81416 0.75295 0.51509 0.93622 0.77393 0.91894 0.11786 0.25025 0.01277 1.17436 0.81414 0.75223 0.52056 0.93201 0.86492 0.83300 0.16798 0.07351 0.15474 0.50143 0.21076 0.51132 0.25886 0.51244 0.26523 0.51208 0.27064 0.51115 0.25366 0.51024 0.24931 0.51112 0.25407 0.51156 0.26737 0.51022 0.24891 0.51139 0.26079 0.50223 0.21023 0.51187 0.25961 0.48836 0.18613 0.48939 0.18609 0.51961 0.24422 0.52032 0.24912 0.50511 0.19528 0.50377 0.18565 0.51954 0.24671 0.51938 0.25341 0.51865 0.25295 0.51713 0.23128 0.51997 0.24935 0.52014 0.24915</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O O N N C C C C C 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 H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="328">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="328">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S</array>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </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="52">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O O N N C C C C C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="52">-0.343082 -0.337972 -0.269630 -0.257060 -0.461429 -0.462138 0.235711 0.230576 -0.713970 -0.712930 -0.717514 -0.707210 0.013051 0.031727 0.301649 0.279593 0.480340 0.462525 -0.441658 -0.446586 -0.350580 -0.348392 -0.207037 -0.196195 -0.211479 -0.211366 -0.262052 -0.266422 0.282884 0.224248 0.213456 0.215298 0.230738 0.239722 0.230174 0.220182 0.238836 0.220934 0.285574 0.220166 0.325422 0.326522 0.224236 0.221867 0.297685 0.308436 0.225213 0.225414 0.223754 0.234620 0.226717 0.227434</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">-4.70792909e-01 -8.81246784e-01 -1.01972417e+00</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">-1.1966 -2.2399 -2.5919</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6286</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.6113 -1.2469 -1.7430</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.2541 -3.8695 -6.3846 3.6113 -1.2469 -1.7430</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">34.2338 -89.4709 2.9655 -16.5852 8.6828 -16.7484 21.5923 -14.9894 -55.3010 31.1477</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7397.4693 -5593.6671 -2048.0845 220.5587 55.3102 111.0037 -547.0977 183.7358 -578.6537 -2217.5382 -1594.1557 -1209.6710 -190.1171 -42.3384 86.5459</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">-1261.5000583</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.024E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.278E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.6236582,-2.8768815,-4.7467766,2.684903,-0.9270665,-1.2958418</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H24N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4707929 -0.8812468 -1.0197242</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="-1.80926304"
                        y3="2.42927577"
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                     </property>
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                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.4" size="3">0.000009299 0.000041827 0.000036551</array>
                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
                  </atom>
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                        id="a2"
                        x3="-1.93058016"
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                        x3="-1.4231985"
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                        x3="0.31427753"
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                        z3="-0.09021275"/>
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                        id="a6"
                        x3="0.14308511"
                        y3="-2.84368756"
                        z3="-0.80529724"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.26900189"
                        y3="2.006337"
                        z3="-0.73254505"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.03760694"
                        y3="-1.87522996"
                        z3="0.78943115"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.06058308"
                        y3="2.99964316"
                        z3="0.14716113"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.72118421"
                        y3="2.06349372"
                        z3="-2.20633725"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.26976134"
                        y3="-2.75836205"
                        z3="0.50831901"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.69255456"
                        y3="-1.81872611"
                        z3="2.29503324"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.30734755"
                        y3="0.62644593"
                        z3="-0.20866533"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.19811707"
                        y3="-0.52410691"
                        z3="0.2180555"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.00196434"
                        y3="2.36234621"
                        z3="0.34048396"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.65113474"
                        y3="-2.01887934"
                        z3="-0.02109812"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.49346734"
                        y3="2.381062"
                        z3="0.69942633"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.51543243"
                        y3="-2.66651832"
                        z3="-1.13724371"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.73822856"
                        y3="2.40221129"
                        z3="0.0128915"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.11246245"
                        y3="-3.64293001"
                        z3="-1.9801672"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.47340189"
                        y3="2.34987173"
                        z3="2.11925909"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.29137442"
                        y3="-1.57393175"
                        z3="-0.66550691"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.94842301"
                        y3="2.39457186"
                        z3="0.73564593"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.46855937"
                        y3="-3.53019753"
                        z3="-2.34722624"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.6945223"
                        y3="2.3444744"
                        z3="2.82665772"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.64826853"
                        y3="-1.47749526"
                        z3="-1.04280545"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.93590861"
                        y3="2.36721788"
                        z3="2.14995452"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.24771469"
                        y3="-2.44537431"
                        z3="-1.88086597"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.70632714"
                        y3="2.96596664"
                        z3="1.18748963"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.92947547"
                        y3="4.02154485"
                        z3="-0.24989044"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.13487485"
                        y3="2.74397608"
                        z3="0.11792332"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.78290723"
                        y3="1.77287736"
                        z3="-2.28377317"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.60093232"
                        y3="3.09097425"
                        z3="-2.58991929"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.11857297"
                        y3="1.3780374"
                        z3="-2.82397715"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.09689917"
                        y3="-3.77386957"
                        z3="0.90351587"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.15800523"
                        y3="-2.32820035"
                        z3="1.00124577"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.46111657"
                        y3="-2.82319196"
                        z3="-0.57517858"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.54868094"
                        y3="-1.39923673"
                        z3="2.85194651"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.81424435"
                        y3="-1.1795338"
                        z3="2.46852057"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.49273584"
                        y3="-2.83942549"
                        z3="2.6660953"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.42939657"
                        y3="2.35633834"
                        z3="-1.10514377"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.32895478"
                        y3="-3.67004601"
                        z3="-1.17856593"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.75617363"
                        y3="2.42375959"
                        z3="-1.08447727"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.51543058"
                        y3="-4.48825342"
                        z3="-2.34616968"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.51589264"
                        y3="2.31985695"
                        z3="2.64275734"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.83754446"
                        y3="-0.82350155"
                        z3="-0.01530209"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.90032007"
                        y3="2.41672356"
                        z3="0.19279598"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.91535326"
                        y3="-4.29111468"
                        z3="-2.99681136"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.6717997"
                        y3="2.31844669"
                        z3="3.92207722"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.236505"
                        y3="-0.63242585"
                        z3="-0.66713893"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.8755268"
                        y3="2.36271163"
                        z3="2.71242885"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.30197616"
                        y3="-2.35940498"
                        z3="-2.1643818"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a41" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a42" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">356.2463999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H24N2O4/c1-21(2,27-19(25)23-17-11-7-5-8-12-17)15-16-22(3,4)28-20(26)24-18-13-9-6-10-14-18/h5-14,23-24H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,27,28,23,25,24,26,19,21,20,22,13,14,17,18,15,16,7,8,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.3,18.3,19.3,20.3,25.1,26.1/rA:52OOO1O1NNCCCCCCC2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s7;s8;s8;s7;s8s13;s1s3s5;s2s4s6;s5;s6;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s5;s6;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000245984</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H24N2O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.80926"
                        y3="2.42928"
                        z3="-0.82641"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.93058"
                        y3="-2.6164"
                        z3="0.04702"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.4232"
                        y3="2.32096"
                        z3="1.51936"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.31602"
                        y3="-0.94376"
                        z3="0.52892"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.31428"
                        y3="2.39007"
                        z3="-0.09021"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.14309"
                        y3="-2.84369"
                        z3="-0.8053"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.2690"
                        y3="2.00634"
                        z3="-0.73255"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.03761"
                        y3="-1.87523"
                        z3="0.78943"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.06058"
                        y3="2.99964"
                        z3="0.14716"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.72118"
                        y3="2.06349"
                        z3="-2.20634"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.26976"
                        y3="-2.75836"
                        z3="0.50832"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.69256"
                        y3="-1.81873"
                        z3="2.29503"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.30735"
                        y3="0.62645"
                        z3="-0.20867"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.19812"
                        y3="-0.52411"
                        z3="0.21806"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.00196"
                        y3="2.36235"
                        z3="0.34048"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.65114"
                        y3="-2.01888"
                        z3="-0.0211"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.49347"
                        y3="2.38106"
                        z3="0.69943"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.51543"
                        y3="-2.66652"
                        z3="-1.13724"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.73823"
                        y3="2.40221"
                        z3="0.01289"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.11246"
                        y3="-3.64293"
                        z3="-1.98017"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.4734"
                        y3="2.34987"
                        z3="2.11926"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.29137"
                        y3="-1.57393"
                        z3="-0.66551"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.94842"
                        y3="2.39457"
                        z3="0.73565"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.46856"
                        y3="-3.5302"
                        z3="-2.34723"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.69452"
                        y3="2.34447"
                        z3="2.82666"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.64827"
                        y3="-1.4775"
                        z3="-1.0428"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.93591"
                        y3="2.36722"
                        z3="2.14996"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.24772"
                        y3="-2.44537"
                        z3="-1.88087"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.70633"
                        y3="2.96597"
                        z3="1.18749"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.92948"
                        y3="4.02154"
                        z3="-0.24989"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.13488"
                        y3="2.74398"
                        z3="0.11792"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.78291"
                        y3="1.77288"
                        z3="-2.28377"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.60093"
                        y3="3.09097"
                        z3="-2.58992"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.11857"
                        y3="1.37804"
                        z3="-2.82398"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.0969"
                        y3="-3.77387"
                        z3="0.90352"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.15801"
                        y3="-2.3282"
                        z3="1.00125"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.46112"
                        y3="-2.82319"
                        z3="-0.57518"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.54868"
                        y3="-1.39924"
                        z3="2.85195"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.81424"
                        y3="-1.17953"
                        z3="2.46852"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.49274"
                        y3="-2.83943"
                        z3="2.6661"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.4294"
                        y3="2.35634"
                        z3="-1.10514"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.32896"
                        y3="-3.67005"
                        z3="-1.17857"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.75617"
                        y3="2.42376"
                        z3="-1.08448"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.51543"
                        y3="-4.48825"
                        z3="-2.34617"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.51589"
                        y3="2.31986"
                        z3="2.64276"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.83754"
                        y3="-0.8235"
                        z3="-0.0153"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.90032"
                        y3="2.41672"
                        z3="0.1928"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.91535"
                        y3="-4.29112"
                        z3="-2.99681"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.6718"
                        y3="2.31845"
                        z3="3.92208"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.23651"
                        y3="-0.63243"
                        z3="-0.66714"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.87553"
                        y3="2.36271"
                        z3="2.71243"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.30198"
                        y3="-2.35941"
                        z3="-2.16438"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a41" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a42" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
               </bondArray>
               <formula concise="C22H24N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">356.2463999999997</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/C22H24N2O4/c1-21(2,27-19(25)23-17-11-7-5-8-12-17)15-16-22(3,4)28-20(26)24-18-13-9-6-10-14-18/h5-14,23-24H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,27,28,23,25,24,26,19,21,20,22,13,14,17,18,15,16,7,8,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.3,18.3,19.3,20.3,25.1,26.1/rA:52OOO1O1NNCCCCCCC2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s7;s8;s8;s7;s8s13;s1s3s5;s2s4s6;s5;s6;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s5;s6;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/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-30059.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=000245984-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">000245984</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">16 16 16 16 14 14 12 12 12 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 0 0 0 2 2 0 0 0 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">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 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">0.000321 0.000060 0.060892 0.023928</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">-6.107795e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2578.5080624109</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">328</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">768</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">328</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">101</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">101</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H24N2O4</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="-2.072122"
                                 y3="1.625463"
                                 z3="-1.541696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.180664"
                                 y3="-2.878319"
                                 z3="0.729352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.86123"
                                 y3="2.253867"
                                 z3="0.743916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.00536"
                                 y3="-0.815488"
                                 z3="0.741786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.05542"
                                 y3="2.274185"
                                 z3="-0.790019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.955128"
                                 y3="-2.851228"
                                 z3="0.011125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.410272"
                                 y3="0.923216"
                                 z3="-1.35534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.476531"
                                 y3="-2.234956"
                                 z3="1.211875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.4640"
                                 y3="1.911643"
                                 z3="-0.807792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.74452"
                                 y3="0.470445"
                                 z3="-2.791681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.464577"
                                 y3="-3.417937"
                                 z3="1.173507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.27345"
                                 y3="-1.691688"
                                 z3="2.644603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.194366"
                                 y3="-0.231697"
                                 z3="-0.461147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.876067"
                                 y3="-1.16524"
                                 z3="0.277078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.365448"
                                 y3="2.066092"
                                 z3="-0.390912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.057457"
                                 y3="-2.046982"
                                 z3="0.515034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.031168"
                                 y3="2.750508"
                                 z3="-0.011213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.27988"
                                 y3="-2.463686"
                                 z3="-0.334935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.293533"
                                 y3="2.866185"
                                 z3="-0.654846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.137639"
                                 y3="-3.470607"
                                 z3="-0.855228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.904435"
                                 y3="3.105153"
                                 z3="1.358264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.763679"
                                 y3="-1.136814"
                                 z3="-0.180945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.415377"
                                 y3="3.332562"
                                 z3="0.05997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.463175"
                                 y3="-3.156588"
                                 z3="-1.216873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.037668"
                                 y3="3.571914"
                                 z3="2.057903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.0943"
                                 y3="-0.840641"
                                 z3="-0.547754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.295617"
                                 y3="3.691001"
                                 z3="1.423184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.952195"
                                 y3="-1.837707"
                                 z3="-1.065775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.195347"
                                 y3="2.245473"
                                 z3="0.204778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.523172"
                                 y3="2.787858"
                                 z3="-1.477021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.45282"
                                 y3="1.419885"
                                 z3="-0.780701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.709759"
                                 y3="-0.064292"
                                 z3="-2.800636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.816534"
                                 y3="1.353082"
                                 z3="-3.449766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.961651"
                                 y3="-0.201693"
                                 z3="-3.178742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.110697"
                                 y3="-4.219405"
                                 z3="1.844131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.460895"
                                 y3="-3.083577"
                                 z3="1.508988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.5501"
                                 y3="-3.818499"
                                 z3="0.150265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.241347"
                                 y3="-1.34248"
                                 z3="3.044981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.569057"
                                 y3="-0.846747"
                                 z3="2.64342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.890279"
                                 y3="-2.498464"
                                 z3="3.294013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.14527"
                                 y3="1.991286"
                                 z3="-1.751355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.702328"
                                 y3="-3.833121"
                                 z3="-0.119252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.394403"
                                 y3="2.590251"
                                 z3="-1.712527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.766631"
                                 y3="-4.496722"
                                 z3="-0.975296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.063304"
                                 y3="3.002066"
                                 z3="1.852864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.10914"
                                 y3="-0.361143"
                                 z3="0.221284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.380887"
                                 y3="3.421729"
                                 z3="-0.451034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.113058"
                                 y3="-3.943492"
                                 z3="-1.615639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.933262"
                                 y3="3.842042"
                                 z3="3.114911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.456025"
                                 y3="0.185875"
                                 z3="-0.418496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.166228"
                                 y3="4.054796"
                                 z3="1.979034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.982907"
                                 y3="-1.594639"
                                 z3="-1.344683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a41" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a42" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                        </bondArray>
                        <formula concise="C22H24N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.2463999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H24N2O4/c1-21(2,27-19(25)23-17-11-7-5-8-12-17)15-16-22(3,4)28-20(26)24-18-13-9-6-10-14-18/h5-14,23-24H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,27,28,23,25,24,26,19,21,20,22,13,14,17,18,15,16,7,8,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.3,18.3,19.3,20.3,25.1,26.1/rA:52OOO1O1NNCCCCCCC2C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s7;s8;s8;s7;s8s13;s1s3s5;s2s4s6;s5;s6;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s5;s6;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1825112 0.1434338 0.0979298</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= 23436 NPrTT= 119976 LenC2= 19701 LenP2D= 59075.</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= 328 RedAO= T EigKep= 6.82D-04 NBF= 328</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328</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= 317 317 317 317 317 MxSgAt= 52 MxSgA2= 52.</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">-1260.87457783257</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1260.70631330852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.168264524049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.22912947677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.522816168247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.28058281823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051453341456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.47524223609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.194659417860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.49793470208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022692465990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.49974780794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001813105860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.49990948571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000161677770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.49996537743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055891720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.50006000345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094626021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.50007009917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010095720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.50006161844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008480722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.50007207126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010452817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.50007248229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000411033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.50007248943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.50007248974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.50007248975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1261.50007248978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-1261.50007249</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">1.255215549377e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.099180529477e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.003956845200e+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=      345886 IEndB=      345886 NGot=   939524096 MDV=   939302763</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939302763 LenY=   939194738</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=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11</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= 939523244 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= 710000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 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 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 6.18D+02 1.26D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 2.06D+02 3.11D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 8.83D-01 7.70D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 3.26D-04 1.24D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">100 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 6.61D-08 1.87D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 6.65D-12 2.10D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 2.35D-15 2.75D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.10D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 738 with 159 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 269.57 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">350.127 20.204 244.176 -11.657 14.048 214.403</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">589.751 37.727 439.180 -42.888 30.172 412.330</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">PT10568.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-31T16:21:33.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-18.79968 -18.79101 -18.74977 -18.74261 -14.04585 -14.03734 -10.04909 -10.04172 -9.99884 -9.99542 -9.95710 -9.95076 -9.91109 -9.90992 -9.90929 -9.90867 -9.90467 -9.90431 -9.90357 -9.90147 -9.89998 -9.89852 -9.89747 -9.89717 -9.89505 -9.89315 -9.88849 -9.88743 -1.00590 -0.99646 -0.92888 -0.92110 -0.87167 -0.86445 -0.77206 -0.76706 -0.74829 -0.73750 -0.67918 -0.67545 -0.67357 -0.67040 -0.66396 -0.63205 -0.62952 -0.59506 -0.58953 -0.57035 -0.56081 -0.55530 -0.53991 -0.52260 -0.51256 -0.50228 -0.49311 -0.47691 -0.47112 -0.43851 -0.43336 -0.42585 -0.42224 -0.40653 -0.40420 -0.40229 -0.39471 -0.39453 -0.39109 -0.38735 -0.38307 -0.38149 -0.37646 -0.37013 -0.36569 -0.35650 -0.35318 -0.35172 -0.34851 -0.34309 -0.34004 -0.33095 -0.32610 -0.32038 -0.31927 -0.31650 -0.31524 -0.31270 -0.30635 -0.30301 -0.29833 -0.27601 -0.26979 -0.25513 -0.24934 -0.24233 -0.23577 -0.22587 -0.22255 -0.22078 -0.21521 -0.19489 -0.18823</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="227">-0.04367 -0.03973 -0.03691 -0.03236 -0.02603 0.00121 0.00693 0.01409 0.06030 0.06584 0.06996 0.07868 0.08592 0.09491 0.09967 0.10496 0.10878 0.11043 0.11360 0.11576 0.12182 0.12624 0.13180 0.13278 0.13429 0.13843 0.14001 0.14410 0.14680 0.15296 0.16000 0.16404 0.16783 0.16969 0.17248 0.17876 0.18159 0.18355 0.18521 0.18818 0.19320 0.19755 0.20388 0.21120 0.21349 0.21795 0.22315 0.22560 0.23080 0.23431 0.24943 0.25692 0.26096 0.26491 0.26852 0.26995 0.27127 0.27589 0.28013 0.28457 0.28587 0.29498 0.29705 0.30010 0.30521 0.30654 0.30933 0.31573 0.31809 0.32365 0.32384 0.33148 0.33443 0.34399 0.35052 0.35328 0.35785 0.36321 0.36376 0.36613 0.37467 0.37749 0.38293 0.38552 0.38795 0.39124 0.39133 0.39492 0.39816 0.40474 0.40616 0.41070 0.41571 0.41836 0.42699 0.43458 0.43772 0.43915 0.44438 0.45212 0.46056 0.46630 0.47568 0.48240 0.48452 0.48690 0.49643 0.50823 0.52385 0.52408 0.53971 0.54986 0.57134 0.57596 0.58251 0.59764 0.60211 0.60736 0.60945 0.61367 0.62386 0.62881 0.63361 0.64803 0.65384 0.66534 0.67215 0.67788 0.68446 0.69697 0.70040 0.71426 0.71961 0.75960 0.76724 0.79536 0.80575 0.81068 0.82341 0.83573 0.84296 0.84824 0.85894 0.86141 0.90475 0.90900 0.91493 0.91849 0.92352 0.92884 0.93151 0.93598 0.94270 0.94859 0.96297 0.97189 0.98451 0.99372 1.00046 1.01672 1.02889 1.03935 1.04129 1.05119 1.06360 1.06926 1.08079 1.09088 1.11430 1.12329 1.13170 1.13639 1.13797 1.14252 1.14632 1.16026 1.17033 1.18763 1.20113 1.21883 1.22178 1.23520 1.25124 1.28832 1.29392 1.30089 1.31084 1.33567 1.36242 1.38224 1.41878 1.45012 1.48905 1.50418 1.54291 1.74349 1.75618 1.78607 1.80460 22.28564 22.29592 22.38486 22.39686 22.40666 22.54655 22.55335 22.55884 22.56544 22.56763 22.58628 22.62712 22.62916 22.63187 22.63882 22.64626 22.66964 22.67750 22.68249 22.77605 22.78020 22.90706 31.49557 31.52344 41.54921 41.55324 41.56724 41.57421</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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O O N N C C C C C 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">-0.343019 -0.337960 -0.269648 -0.257042 -0.461269 -0.462189 0.235680 0.230745 -0.713763 -0.712883 -0.717492 -0.707189 0.012923 0.031655 0.301500 0.279595 0.480310 0.462503 -0.441611 -0.446687 -0.350424 -0.348268 -0.207053 -0.196140 -0.211516 -0.211428 -0.262079 -0.266449 0.282829 0.224201 0.213415 0.215285 0.230731 0.239712 0.230170 0.220186 0.238841 0.220913 0.285541 0.220142 0.325435 0.326535 0.224245 0.221896 0.297580 0.308368 0.225197 0.225387 0.223768 0.234648 0.226727 0.227446</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O N N C C C C C 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="28">-0.343019 -0.337960 -0.269648 -0.257042 -0.135834 -0.135654 0.235680 0.230745 0.006682 -0.027155 -0.028296 0.019407 0.012923 0.031655 0.301500 0.279595 0.480310 0.462503 -0.217365 -0.224792 -0.052843 -0.039900 0.018144 0.029247 0.012252 0.023220 -0.035352 -0.039003</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">-1.87877205e-01 -1.20965441e+00 -7.34219103e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.50126737e+02 2.02039330e+01 2.44176320e+02 -1.16568296e+01 1.40476809e+01 2.14403204e+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">-4.9018 -3.0205 0.0004 0.0006 0.0008 4.7489 10.8502 17.6427 22.3211</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="150">10.3380 17.2821 22.2806 30.0269 41.0154 51.6074 63.2356 77.8562 85.3760 88.1313 96.1011 106.5833 128.5817 148.3851 166.8878 204.2270 204.9650 210.0171 217.5215 232.8572 243.0494 245.5690 250.5920 254.6523 262.5290 267.4386 322.4051 335.2447 345.1239 350.0249 360.2520 370.3950 406.9420 408.5735 434.0266 498.1296 503.0026 508.9738 510.7812 541.8803 547.5836 572.1814 596.6891 612.0820 613.4581 632.5279 636.1629 637.1867 686.9894 694.7628 695.8146 698.1619 715.4806 722.9950 742.3327 765.9884 766.4070 767.2997 838.4997 843.2336 845.1786 861.0276 864.6385 910.7125 915.6013 923.3963 928.9836 935.8208 957.3607 968.5399 969.4242 971.6678 984.5978 984.9999 995.6232 1000.8142 1004.9492 1009.1506 1010.3753 1027.1801 1027.5977 1087.5587 1089.4363 1110.6237 1121.5400 1162.4652 1166.4881 1171.0028 1171.6759 1188.0967 1189.7172 1197.5890 1198.9917 1224.4703 1256.3171 1262.9518 1288.5588 1323.6527 1324.2412 1373.3889 1373.7989 1384.3972 1386.1748 1391.5594 1391.8284 1429.8496 1432.2422 1449.0980 1450.3073 1464.4158 1465.2160 1466.7785 1468.6434 1484.7616 1485.8742 1487.5573 1489.4339 1507.2834 1515.3853 1598.8580 1599.7315 1615.3040 1617.9963 1661.8022 1672.1190 2275.2634 2996.3508 2997.2917 3001.2532 3002.4167 3090.7013 3093.4630 3105.0137 3107.0159 3111.2596 3112.8903 3113.1993 3113.5558 3127.8994 3130.1101 3131.9230 3132.0453 3140.8116 3143.8364 3162.9821 3164.3833 3190.7760 3190.9297 3542.7196 3546.2367</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">4.8668 5.4627 6.1311 4.1488 4.1610 5.7020 4.4265 5.0575 4.9044 4.8669 5.1700 5.7586 4.7896 3.4527 3.6933 1.0909 1.1317 2.6094 3.5474 3.9650 3.6325 3.8475 1.4720 1.2430 2.6668 3.6856 4.2957 5.5575 5.9978 4.7439 3.3938 2.9213 2.9356 2.9443 3.2367 4.9093 5.5905 2.8305 2.9249 6.0756 6.7023 4.6857 4.8845 6.2720 6.4009 3.1595 1.3273 1.3777 4.8812 2.1070 3.3011 2.8955 7.9448 6.8245 6.5638 1.8823 1.6822 3.4020 1.2733 3.8517 1.2784 5.6790 5.0418 1.4348 1.4194 1.9845 1.6316 1.7137 6.2967 5.7894 1.4107 1.3538 6.0752 6.1010 1.3071 1.3012 1.7749 1.3376 1.3091 2.1331 2.1154 1.5881 1.5759 2.1426 2.1427 2.8305 2.9860 1.0537 1.0511 1.1124 1.1110 3.8032 3.6570 2.6581 2.1234 2.0697 4.0030 1.4145 1.4091 1.1986 1.1978 6.9096 7.0166 1.2033 1.2058 2.3379 2.3503 1.0507 1.0501 1.0518 1.0488 1.0568 1.0566 2.1922 2.1818 1.0641 1.0532 2.2161 2.2520 5.3736 5.3130 6.0375 6.0515 8.7885 8.8532 11.9702 1.0360 1.0356 1.0349 1.0349 1.0998 1.1001 1.1002 1.1002 1.0876 1.1009 1.1010 1.0880 1.1005 1.0871 1.0870 1.1000 1.0937 1.0935 1.0995 1.0997 1.0951 1.0949 1.0761 1.0761</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="150">0.0003 0.0010 0.0018 0.0022 0.0041 0.0089 0.0104 0.0181 0.0211 0.0223 0.0281 0.0385 0.0467 0.0448 0.0606 0.0268 0.0280 0.0678 0.0989 0.1267 0.1264 0.1367 0.0545 0.0475 0.1083 0.1553 0.2631 0.3680 0.4209 0.3424 0.2595 0.2361 0.2864 0.2896 0.3592 0.7177 0.8334 0.4320 0.4496 1.0511 1.1841 0.9038 1.0246 1.3844 1.4193 0.7448 0.3165 0.3296 1.3573 0.5992 0.9417 0.8315 2.3962 2.1018 2.1311 0.6507 0.5822 1.1801 0.5275 1.6136 0.5380 2.4806 2.2208 0.7012 0.7011 0.9970 0.8296 0.8843 3.4003 3.1998 0.7811 0.7531 3.4700 3.4876 0.7634 0.7679 1.0561 0.8026 0.7874 1.3261 1.3161 1.1067 1.1020 1.5572 1.5880 2.2536 2.3939 0.8513 0.8502 0.9252 0.9265 3.2138 3.0975 2.3481 1.9746 1.9451 3.9161 1.4601 1.4559 1.3320 1.3319 7.8024 7.9435 1.3728 1.3763 2.8161 2.8405 1.2999 1.3013 1.3290 1.3266 1.3396 1.3427 2.8474 2.8381 1.3874 1.3766 2.9664 3.0470 8.0934 8.0109 9.2814 9.3341 14.2996 14.5843 36.5102 5.4802 5.4814 5.4925 5.4963 6.1900 6.2024 6.2495 6.2577 6.2031 6.2855 6.2871 6.2142 6.3439 6.2755 6.2822 6.3579 6.3568 6.3680 6.4810 6.4881 6.5691 6.5684 7.9572 7.9731</array>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
