<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000217918</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.27736"
                        y3="0.56459"
                        z3="-0.94793"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.24026"
                        y3="0.11886"
                        z3="1.25437"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.44878"
                        y3="-0.95193"
                        z3="1.08233"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.76134"
                        y3="-0.13723"
                        z3="0.07855"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.50796"
                        y3="0.75463"
                        z3="-0.1954"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.44339"
                        y3="-0.40755"
                        z3="-0.57597"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.82842"
                        y3="0.25941"
                        z3="-0.06282"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.68559"
                        y3="0.58769"
                        z3="-0.85588"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.38484"
                        y3="-1.40614"
                        z3="0.58176"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.06558"
                        y3="0.74067"
                        z3="1.27561"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.99086"
                        y3="0.94165"
                        z3="-0.12406"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.68766"
                        y3="-1.08192"
                        z3="1.33196"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.66747"
                        y3="-0.31629"
                        z3="0.4344"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.80208"
                        y3="1.42547"
                        z3="-0.07617"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.46261"
                        y3="-1.05245"
                        z3="-0.43759"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.88374"
                        y3="1.41187"
                        z3="0.82286"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.65158"
                        y3="-1.5391"
                        z3="0.13119"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.02785"
                        y3="0.25609"
                        z3="1.77055"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.64851"
                        y3="2.48571"
                        z3="-0.97243"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.8412"
                        y3="-1.83979"
                        z3="-1.42752"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.80141"
                        y3="2.46742"
                        z3="0.82118"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.2073"
                        y3="-2.77907"
                        z3="-0.2724"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.56717"
                        y3="3.54117"
                        z3="-0.96856"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.37647"
                        y3="-3.05717"
                        z3="-1.83154"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.63931"
                        y3="3.53228"
                        z3="-0.07269"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.56621"
                        y3="-3.52606"
                        z3="-1.24762"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.89463"
                        y3="1.73701"
                        z3="-0.53269"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.99937"
                        y3="-1.36327"
                        z3="-0.21916"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.4920"
                        y3="-0.49538"
                        z3="-1.6821"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.91362"
                        y3="0.0021"
                        z3="-1.77267"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.17764"
                        y3="1.52003"
                        z3="-1.18374"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.66431"
                        y3="-1.8852"
                        z3="1.28036"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.58805"
                        y3="-2.13575"
                        z3="-0.23117"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.95632"
                        y3="1.7464"
                        z3="1.71019"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.6768"
                        y3="0.09756"
                        z3="1.93112"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.6706"
                        y3="1.47472"
                        z3="-0.81296"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.76928"
                        y3="1.64361"
                        z3="0.70481"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.45338"
                        y3="-0.47453"
                        z3="2.22929"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.14712"
                        y3="-2.0176"
                        z3="1.69861"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.57242"
                        y3="-0.04035"
                        z3="1.00658"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.01272"
                        y3="-0.96378"
                        z3="-0.39355"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.86249"
                        y3="0.37061"
                        z3="2.48924"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.08443"
                        y3="0.04275"
                        z3="2.31932"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.81057"
                        y3="2.47864"
                        z3="-1.67368"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.07691"
                        y3="-1.46339"
                        z3="-1.88917"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.64548"
                        y3="2.46101"
                        z3="1.50864"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.13071"
                        y3="-3.11491"
                        z3="0.19482"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.44632"
                        y3="4.36697"
                        z3="-1.66736"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.88246"
                        y3="-3.64579"
                        z3="-2.59929"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.35527"
                        y3="4.35287"
                        z3="-0.07128"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.9850"
                        y3="-4.48114"
                        z3="-1.56514"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
               </bondArray>
               <formula concise="C22H25NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.24029999999976</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/C22H25NO3/c1-6-12-23(13-7-1)14-18-16-25-22(26-18)19-9-3-2-8-17(19)15-24-21-11-5-4-10-20(21)22/h2-5,8-11,18H,1,6-7,12-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,25,23,24,26,11,12,21,19,20,22,8,9,6,18,10,16,5,14,15,17,7,4,3,2,1/E:(6,7)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3/rA:51OOONCCCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s1s2;s4;s4;s2s5;s8;s9;s11s12;s7;s7;s14;s3s15;s3s16;s14;s15;s16;s17;s19;s20;s21s23;s22s24;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;/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-1697.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=000217918.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">000217918</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">16 16 16 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">0 0 0 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">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="55">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 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">5 7 7 10 17 18 6 8 9 6 10 27 28 29 14 15 11 30 31 12 32 33 34 35 13 36 37 13 38 39 40 41 16 19 17 20 18 21 22 42 43 23 44 24 45 25 46 26 47 25 48 26 49 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.4549 1.4489 1.4494 1.4465 1.3729 1.4526 1.4962 1.501 1.5007 1.5396 1.5362 1.1083 1.1126 1.1107 1.5192 1.5045 1.5377 1.1115 1.1112 1.5379 1.1121 1.1111 1.101 1.1031 1.5336 1.1049 1.1085 1.5336 1.1086 1.105 1.1057 1.1063 1.4066 1.3968 1.405 1.4093 1.5016 1.3987 1.4175 1.1074 1.1121 1.3993 1.0927 1.3899 1.0944 1.3997 1.0886 1.3857 1.088 1.3972 1.0885 1.4058 1.0863 1.089 1.0901</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">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 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">5 7 17 6 6 8 1 1 1 6 6 10 4 4 4 5 5 28 1 1 1 2 2 14 4 4 4 11 11 30 4 4 4 12 12 32 2 2 2 5 5 34 8 8 8 13 13 36 9 9 9 13 13 38 11 11 11 12 12 40 7 7 16 7 7 17 14 14 18 3 3 15 3 3 3 16 16 42 14 14 23 15 15 24 16 16 25 17 17 26 19 19 25 20 20 26 21 21 23 22 22 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">7 10 18 8 9 9 6 10 27 10 27 27 5 28 29 28 29 29 2 14 15 14 15 15 11 30 31 30 31 31 12 32 33 32 33 33 5 34 35 34 35 35 13 36 37 36 37 37 13 38 39 38 39 39 12 40 41 40 41 41 16 19 19 17 20 20 18 21 21 15 22 22 16 42 43 42 43 43 23 44 44 24 45 45 25 46 46 26 47 47 25 48 48 26 49 49 23 50 50 24 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">110.9201 109.7556 121.0391 110.937 111.0945 111.1796 106.7052 104.5087 104.6825 113.8787 112.4499 113.5749 106.899 111.4972 114.2938 109.0665 109.4176 105.5999 105.4199 108.7897 110.6823 110.0298 108.2328 113.3857 109.7294 112.6669 107.9046 109.857 109.5915 107.0052 109.7102 107.8005 112.6991 109.4658 109.9012 107.173 104.4672 107.9914 104.9703 113.4679 114.5049 110.6688 111.0378 109.6657 109.3864 110.5698 109.5912 106.4786 111.1609 109.349 109.6077 109.5861 110.5657 106.4527 109.9219 110.1716 110.1954 110.16 110.1942 106.1367 118.6745 121.185 120.1334 123.9101 118.4411 117.6452 118.9888 119.7677 121.2435 128.5861 110.1038 121.2998 111.6476 100.0832 108.6678 113.7252 112.1909 109.8146 119.9076 119.42 120.672 121.5831 118.2991 120.1126 119.9283 120.2322 119.8383 119.3783 118.7176 121.904 120.05 119.8399 120.1097 119.823 120.3267 119.8497 120.211 119.7545 120.0338 120.2705 119.9705 119.759</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="155">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="155">7 7 7 5 5 5 10 10 10 7 7 7 18 18 17 17 17 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 1 1 1 10 10 10 27 27 27 1 1 1 6 6 6 27 27 27 1 1 2 2 15 15 1 1 2 2 14 14 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 7 7 19 19 7 7 16 16 7 7 20 20 7 7 17 17 14 14 14 21 21 21 14 14 18 18 3 3 15 15 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 47 19 19 48 48 20 20 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="155">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="155">5 5 5 7 7 7 7 7 7 10 10 10 17 17 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="155">6 10 27 2 14 15 1 14 15 5 34 35 15 22 16 42 43 5 28 29 5 28 29 11 30 31 11 30 31 12 32 33 12 32 33 4 28 29 4 28 29 4 28 29 2 34 35 2 34 35 2 34 35 16 19 16 19 16 19 17 20 17 20 17 20 13 36 37 13 36 37 13 36 37 13 38 39 13 38 39 13 38 39 12 40 41 12 40 41 12 40 41 11 40 41 11 40 41 11 40 41 18 21 18 21 23 44 23 44 3 22 3 22 24 45 24 45 3 42 43 3 42 43 25 46 25 46 26 47 26 47 25 48 25 48 26 49 26 49 23 50 23 50 24 51 24 51 21 50 21 50 22 51 22 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="155">-113.2424 7.7032 127.3646 5.9703 -112.0081 122.7811 -18.4902 98.651 -136.9539 23.0218 -98.0565 143.8451 8.1024 -173.0722 -63.6093 175.7102 60.6548 93.8217 -147.0618 -27.3997 -141.9695 -22.853 96.8092 -175.8942 61.3652 -56.5392 59.9454 -62.7952 179.3005 176.1336 57.0026 -61.0604 -59.7953 -178.9263 63.0106 -173.9866 65.3345 -49.7225 71.2477 -49.4313 -164.4883 -59.7607 179.5603 64.5033 -18.3174 99.0547 -132.572 97.7399 -144.888 -16.5147 -131.8066 -14.4345 113.9388 173.2453 -7.7256 58.223 -122.748 -63.1413 115.8878 172.1036 -7.1929 -72.8349 107.8686 49.5322 -129.7643 -57.4761 -179.9701 63.6009 66.9126 -55.5814 -172.0104 -175.7911 61.7149 -54.7141 57.2694 -63.8557 179.8009 175.3711 54.2461 -62.0974 -67.1771 171.6979 55.3544 55.1817 176.761 -66.4556 177.1505 -61.2702 55.5131 -65.7747 55.8046 172.5879 -55.1157 -176.7019 66.5224 65.8702 -55.7161 -172.4917 -177.0921 61.3217 -55.4539 -0.6611 179.3767 -179.7007 0.3371 -179.5013 0.2723 -0.4862 179.2874 -0.7202 -179.4293 178.5814 -0.1277 179.4678 0.3005 0.1269 -179.0404 72.0378 -175.6171 -50.2254 -108.0006 4.3445 129.7362 0.0702 -179.5435 -179.8911 0.4952 -178.8867 0.9738 0.0388 179.8993 0.2283 -179.9866 -179.5425 0.2427 -0.0368 -179.763 179.1156 -0.6106 -0.3283 179.9746 179.287 -0.4101 0.0557 -179.9882 -179.8002 0.1559 0.1795 179.8758 -179.605 0.0912 -0.0571 179.9867 179.6704 -0.2858</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="155">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">306</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">306</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">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 21321 NPrTT= 108501 LenC2= 18059 LenP2D= 55720.</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= 310 RedAO= T EigKep= 4.99D-04 NBF= 310</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310</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 13 out of a maximum of 306</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=""
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                     <array cmlx:templateRef="junk"
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                        <array dataType="xsd:double" dictRef="cc:newval" size="312">2.82049 2.79027 2.83553 2.79946 2.65770 2.81036 2.79941 2.80915 2.81052 2.91343 2.91347 2.08773 2.08988 2.10996 2.90580 2.89282 2.91450 2.12151 2.08980 2.91435 2.08955 2.12077 2.09125 2.07832 2.92096 2.09203 2.09243 2.92121 2.09267 2.09182 2.09052 2.09747 2.69053 2.66881 2.70178 2.68579 2.85480 2.67022 2.68384 2.08069 2.08710 2.67190 2.06666 2.65792 2.06483 2.67156 2.07239 2.65343 2.06811 2.66895 2.07061 2.67497 2.06910 2.07038 2.07053 1.90397 1.82450 2.10624 1.96536 1.97564 1.94565 1.89642 1.81497 1.87472 1.97817 1.93772 1.95404 1.93635 1.90708 1.96610 1.88296 1.89684 1.87164 1.81798 1.90722 1.92294 1.92342 1.89480 1.98969 1.94150 1.92949 1.90064 1.90492 1.91935 1.86647 1.93601 1.88957 1.94052 1.92240 1.90168 1.87268 1.79779 1.92861 1.87980 1.95616 1.96406 1.93163 1.92988 1.90897 1.89967 1.93230 1.91254 1.87952 1.93390 1.89791 1.90834 1.91110 1.93189 1.87957 1.92163 1.92971 1.90733 1.92911 1.90796 1.86714 2.08362 2.11226 2.08725 2.17581 2.05689 2.05040 2.08481 2.08551 2.11259 2.23468 1.95279 2.09570 1.94914 1.79961 1.89509 1.94419 1.94702 1.92303 2.10361 2.06992 2.10959 2.13701 2.04476 2.10108 2.10859 2.08035 2.09423 2.11359 2.04755 2.12202 2.09499 2.09169 2.09650 2.08245 2.09543 2.10527 2.08618 2.09648 2.10048 2.08717 2.09017 2.10584 -1.97697 0.13492 2.20867 0.28040 -1.77469 2.30962 -0.60478 1.43911 -2.65357 0.68517 -1.40721 2.76414 0.17324 -2.97440 -1.14329 3.05055 1.01075 1.46140 -2.74788 -0.66956 -2.59502 -0.52111 1.55720 -3.01466 1.14915 -0.89657 1.02601 -1.09336 -3.13909 3.02178 0.91059 -1.14235 -1.02439 -3.13557 1.09467 -2.99923 1.19557 -0.82839 1.27574 -0.81265 -2.83660 -0.94124 -3.02963 1.22960 -0.50223 1.57104 -2.52167 1.55397 -2.65594 -0.46546 -2.52083 -0.44756 1.74292 3.02759 -0.12540 1.03993 -2.11306 -1.09560 2.03459 2.94911 -0.17899 -1.35352 1.80156 0.79763 -2.33047 -0.98387 -3.11616 1.11785 1.14980 -0.98250 -3.03168 -3.09098 1.05991 -0.98927 0.98592 -1.11539 3.11992 3.07761 0.97631 -1.07157 -1.15580 3.02608 0.97821 0.94221 3.07888 -1.15361 3.06076 -1.08575 0.96494 -1.15180 0.98487 3.03556 -0.94601 -3.08304 1.14943 1.14743 -0.98960 -3.04031 -3.06622 1.07994 -0.97077 0.03150 -3.13506 -3.09886 0.01777 3.13124 -0.02237 -0.02178 3.10780 0.01610 -3.11901 -3.13894 0.00914 3.12351 0.00957 -0.00557 -3.11952 1.23036 -3.05093 -0.89398 -1.88587 0.11603 2.27298 -0.00008 -3.13626 3.11614 -0.02004 3.14074 0.00571 -0.00636 -3.14139 0.00795 -3.13874 -3.12135 0.01515 -0.00102 -3.13374 3.11205 -0.02066 -0.01374 3.13767 3.12239 -0.00938 -0.00043 -3.14118 3.13432 -0.00643 0.00982 3.14157 -3.12666 0.00509 0.00410 -3.13834 3.13677 -0.00568</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">0.000059 0.000007 0.008638 0.001621</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">-9.837843e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">5 7 7 10 17 18 6 8 9 6 10 27 28 29 14 15 11 30 31 12 32 33 34 35 13 36 37 13 38 39 40 41 16 19 17 20 18 21 22 42 43 23 44 24 45 25 46 26 47 25 48 26 49 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.4925 1.4766 1.5004 1.4814 1.4065 1.4872 1.4814 1.4865 1.4872 1.5417 1.5417 1.1048 1.1059 1.1165 1.5377 1.5309 1.5423 1.1227 1.1059 1.5422 1.1057 1.1223 1.1066 1.0998 1.5457 1.107 1.1073 1.5459 1.1074 1.1069 1.1062 1.1099 1.4238 1.4123 1.4297 1.4212 1.5107 1.413 1.4202 1.1011 1.1044 1.4139 1.0936 1.4065 1.0927 1.4137 1.0967 1.4042 1.0944 1.4123 1.0957 1.4155 1.0949 1.0956 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">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 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">5 7 17 6 6 8 1 1 1 6 6 10 4 4 4 5 5 28 1 1 1 2 2 14 4 4 4 11 11 30 4 4 4 12 12 32 2 2 2 5 5 34 8 8 8 13 13 36 9 9 9 13 13 38 11 11 11 12 12 40 7 7 16 7 7 17 14 14 18 3 3 15 3 3 3 16 16 42 14 14 23 15 15 24 16 16 25 17 17 26 19 19 25 20 20 26 21 21 23 22 22 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">7 10 18 8 9 9 6 10 27 10 27 27 5 28 29 28 29 29 2 14 15 14 15 15 11 30 31 30 31 31 12 32 33 32 33 33 5 34 35 34 35 35 13 36 37 36 37 37 13 38 39 38 39 39 12 40 41 40 41 41 16 19 19 17 20 20 18 21 21 15 22 22 16 42 43 42 43 43 23 44 44 24 45 45 25 46 46 26 47 47 25 48 48 26 49 49 23 50 50 24 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">109.0899 104.542 120.6596 112.6115 113.2016 111.4763 108.6713 103.9849 107.4087 113.3372 111.0214 111.9593 110.94 109.2634 112.6474 107.8928 108.682 107.2405 104.1686 109.2719 110.172 110.2059 108.55 114.0143 111.2389 110.5516 108.9015 109.1421 109.9726 106.9391 110.9259 108.2671 111.1839 110.1454 108.9553 107.2952 103.0004 110.4991 107.7108 112.0839 112.5282 110.6758 110.5724 109.3755 108.843 110.7102 109.5804 107.6926 110.803 108.7416 109.3409 109.498 110.687 107.6953 110.1024 110.5645 109.28 110.5285 109.316 106.983 119.3792 121.028 119.5897 124.6722 117.8449 117.4788 119.4505 119.4915 121.0421 128.0323 111.8922 120.0745 111.6676 103.1147 108.5836 111.3911 111.5576 110.1856 120.5279 118.5973 120.8712 122.4431 117.156 120.3817 120.8141 119.1944 119.9907 121.1021 117.3157 121.5811 120.035 119.8438 120.1206 119.3156 120.0569 120.6256 119.5279 120.1196 120.3501 119.584 119.756 120.66</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="154">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="154">7 7 7 5 5 5 10 10 10 7 7 7 18 18 17 17 17 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 1 1 1 10 10 10 27 27 27 1 1 1 6 6 6 27 27 27 1 1 2 2 15 15 1 1 2 2 14 14 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 7 7 19 19 7 7 16 16 7 7 20 20 7 7 17 17 14 14 14 21 21 21 14 14 18 18 3 3 15 15 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 47 19 19 48 48 20 20 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="154">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="154">5 5 5 7 7 7 7 7 7 10 10 10 17 17 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="154">6 10 27 2 14 15 1 14 15 5 34 35 15 22 16 42 43 5 28 29 5 28 29 11 30 31 11 30 31 12 32 33 12 32 33 4 28 29 4 28 29 4 28 29 2 34 35 2 34 35 2 34 35 16 19 16 19 16 19 17 20 17 20 17 20 13 36 37 13 36 37 13 36 37 13 38 39 13 38 39 13 38 39 12 40 41 12 40 41 12 40 41 11 40 41 11 40 41 11 40 41 18 21 18 21 23 44 23 44 3 22 3 22 24 45 24 45 3 42 43 3 42 43 25 46 25 46 26 47 26 47 25 48 25 48 26 49 26 49 23 50 23 50 24 51 24 51 21 50 21 50 22 51 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="154">-113.1885 7.8143 126.6277 15.9858 -101.7663 132.2366 -34.6086 82.4978 -151.987 39.2657 -80.6189 158.3772 10.0373 -170.3303 -65.5943 174.7008 57.8208 83.7106 -157.4598 -38.3813 -148.6982 -29.8686 89.2098 -172.7105 65.8611 -51.3497 58.7923 -62.636 -179.8468 173.1204 52.1559 -65.4692 -58.6976 -179.6622 62.7127 -171.8413 68.5062 -47.466 73.0959 -46.5566 -162.5289 -53.9248 -173.5773 70.4504 -28.8298 89.9558 -144.537 88.9945 -152.2199 -26.7127 -144.479 -25.6934 99.8138 173.4772 -7.1618 59.5863 -121.0527 -62.7637 116.5973 168.9518 -10.292 -77.5737 103.1825 45.68 -133.5638 -56.3742 -178.5419 64.0444 65.8735 -56.2942 -173.7079 -177.1072 60.7251 -56.6886 56.4883 -63.9061 178.7545 176.3378 55.9435 -61.396 -66.2221 173.3835 56.0441 53.9833 176.405 -66.0956 175.3649 -62.2134 55.286 -65.9938 56.428 173.9274 -54.1987 -176.6417 65.8583 65.7445 -56.6985 -174.1984 -175.6763 61.8807 -55.6193 1.8277 -179.6091 -177.5426 1.0206 179.3931 -1.2926 -1.2472 178.067 0.8768 -178.729 -179.8768 0.5173 178.9816 0.5744 -0.3174 -178.7247 70.5018 -174.7998 -51.2115 -108.0385 6.6599 130.2482 -0.0077 -179.697 178.532 -1.1573 179.9757 0.349 -0.3589 -179.9857 0.4529 -179.8388 -178.8457 0.8627 -0.0552 -179.5479 178.302 -1.1906 -0.7868 179.7751 178.9 -0.5381 -0.025 -179.9745 179.5858 -0.3638 0.565 180.0018 -179.1425 0.2943 0.2308 -179.8201 179.7204</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="154">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.277357"
                                 y3="0.564592"
                                 z3="-0.947926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.240256"
                                 y3="0.118861"
                                 z3="1.254371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.448775"
                                 y3="-0.95193"
                                 z3="1.082332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.761342"
                                 y3="-0.137229"
                                 z3="0.078551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.507961"
                                 y3="0.754629"
                                 z3="-0.195402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.443389"
                                 y3="-0.407545"
                                 z3="-0.57597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.828422"
                                 y3="0.259409"
                                 z3="-0.062816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.68559"
                                 y3="0.587693"
                                 z3="-0.855875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.384836"
                                 y3="-1.406141"
                                 z3="0.581762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.065581"
                                 y3="0.740668"
                                 z3="1.275609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.990856"
                                 y3="0.941648"
                                 z3="-0.124057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.687656"
                                 y3="-1.081917"
                                 z3="1.33196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.66747"
                                 y3="-0.316288"
                                 z3="0.434396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.80208"
                                 y3="1.425466"
                                 z3="-0.076169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.462608"
                                 y3="-1.052445"
                                 z3="-0.437585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.883742"
                                 y3="1.411872"
                                 z3="0.822855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.651577"
                                 y3="-1.539104"
                                 z3="0.131189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.027848"
                                 y3="0.256092"
                                 z3="1.770548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.648513"
                                 y3="2.485705"
                                 z3="-0.972434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.841203"
                                 y3="-1.839792"
                                 z3="-1.427515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.801411"
                                 y3="2.467424"
                                 z3="0.821178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.207303"
                                 y3="-2.779072"
                                 z3="-0.272397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.567172"
                                 y3="3.541175"
                                 z3="-0.968562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.376474"
                                 y3="-3.057175"
                                 z3="-1.831544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.639312"
                                 y3="3.532275"
                                 z3="-0.07269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.566206"
                                 y3="-3.526062"
                                 z3="-1.247618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.89463"
                                 y3="1.737008"
                                 z3="-0.53269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.999369"
                                 y3="-1.363267"
                                 z3="-0.219163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.491996"
                                 y3="-0.495381"
                                 z3="-1.682099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.913622"
                                 y3="0.002099"
                                 z3="-1.772672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.177636"
                                 y3="1.520027"
                                 z3="-1.183739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.664312"
                                 y3="-1.885198"
                                 z3="1.280363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.588054"
                                 y3="-2.135747"
                                 z3="-0.231174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.956321"
                                 y3="1.746398"
                                 z3="1.710186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.676795"
                                 y3="0.097563"
                                 z3="1.931118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.6706"
                                 y3="1.474722"
                                 z3="-0.812964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.769279"
                                 y3="1.643607"
                                 z3="0.70481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.453385"
                                 y3="-0.47453"
                                 z3="2.229289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.147125"
                                 y3="-2.017601"
                                 z3="1.698612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.572423"
                                 y3="-0.040351"
                                 z3="1.00658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.012725"
                                 y3="-0.963784"
                                 z3="-0.393551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.862488"
                                 y3="0.370607"
                                 z3="2.489242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.084433"
                                 y3="0.042753"
                                 z3="2.319324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.810568"
                                 y3="2.478641"
                                 z3="-1.673684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.076912"
                                 y3="-1.463393"
                                 z3="-1.889172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.645482"
                                 y3="2.461011"
                                 z3="1.508636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.130707"
                                 y3="-3.114907"
                                 z3="0.194818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.446317"
                                 y3="4.366972"
                                 z3="-1.667355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.882458"
                                 y3="-3.645789"
                                 z3="-2.599285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.355268"
                                 y3="4.352868"
                                 z3="-0.07128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.985001"
                                 y3="-4.48114"
                                 z3="-1.565142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                        </bondArray>
                        <formula concise="C22H25NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.24029999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H25NO3/c1-6-12-23(13-7-1)14-18-16-25-22(26-18)19-9-3-2-8-17(19)15-24-21-11-5-4-10-20(21)22/h2-5,8-11,18H,1,6-7,12-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,25,23,24,26,11,12,21,19,20,22,8,9,6,18,10,16,5,14,15,17,7,4,3,2,1/E:(6,7)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3/rA:51OOONCCCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s1s2;s4;s4;s2s5;s8;s9;s11s12;s7;s7;s14;s3s15;s3s16;s14;s15;s16;s17;s19;s20;s21s23;s22s24;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3432088 0.1209764 0.1012278</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="216">-0.04856 -0.03757 -0.02125 -0.01567 0.04559 0.06266 0.07788 0.08372 0.08568 0.09336 0.09574 0.09916 0.10140 0.10468 0.10880 0.11002 0.11706 0.12037 0.12742 0.12942 0.12993 0.13523 0.13803 0.14677 0.15140 0.15479 0.15634 0.15758 0.16172 0.16264 0.17182 0.17521 0.18362 0.18961 0.19076 0.19182 0.19549 0.20100 0.20374 0.20680 0.21249 0.21465 0.21827 0.22311 0.22646 0.23035 0.23430 0.24539 0.24871 0.24890 0.25399 0.25874 0.26216 0.26831 0.27916 0.28060 0.28526 0.28927 0.29310 0.29585 0.29886 0.30487 0.30890 0.31612 0.31692 0.32302 0.33048 0.33573 0.34449 0.35033 0.35466 0.35700 0.35848 0.36015 0.36450 0.36848 0.37331 0.37557 0.38177 0.38328 0.38772 0.39149 0.39786 0.40275 0.40727 0.41039 0.41320 0.42380 0.42538 0.43001 0.43683 0.43962 0.44025 0.45331 0.45824 0.46791 0.47092 0.47923 0.48465 0.49116 0.50108 0.50530 0.50931 0.51196 0.51956 0.53798 0.54002 0.54563 0.55373 0.55840 0.57715 0.58890 0.60027 0.61607 0.62167 0.63190 0.64844 0.65762 0.66290 0.67310 0.68559 0.68932 0.70233 0.71823 0.73106 0.75806 0.76538 0.79198 0.80076 0.81712 0.83490 0.84300 0.85554 0.87035 0.88425 0.89765 0.90872 0.92169 0.92229 0.93956 0.94365 0.95179 0.95820 0.96173 0.97265 0.98270 0.99026 0.99826 1.00952 1.01753 1.03397 1.03877 1.04159 1.06777 1.07168 1.08424 1.09852 1.10351 1.11224 1.12651 1.13934 1.14583 1.14746 1.15289 1.15856 1.16347 1.16698 1.17880 1.18958 1.20543 1.21354 1.23500 1.24535 1.25096 1.26456 1.28225 1.28811 1.33149 1.34889 1.38146 1.41101 1.42607 1.44745 1.49501 1.49762 1.52924 1.59154 1.79049 1.87409 1.89690 22.27737 22.41480 22.47588 22.50778 22.53345 22.58075 22.58350 22.58719 22.59036 22.59688 22.60924 22.62892 22.65039 22.66983 22.67435 22.68142 22.69571 22.70304 22.72358 22.73919 22.81094 22.82484 31.55167 41.57302 41.59600 41.62644</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="310">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</array>
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.526018"
                                 y3="2.422423"
                                 z3="-0.947937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.022499"
                                 y3="-2.038574"
                                 z3="-1.487552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.617999"
                                 y3="2.556698"
                                 z3="0.933571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.48883"
                                 y3="-2.788226"
                                 z3="-0.40094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.340124"
                                 y3="3.57643"
                                 z3="-0.879876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.638938"
                                 y3="-3.224394"
                                 z3="-1.925906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.38593"
                                 y3="3.648961"
                                 z3="0.066553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.888071"
                                 y3="-3.600256"
                                 z3="-1.376318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.901827"
                                 y3="1.578761"
                                 z3="-0.666888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.099346"
                                 y3="-1.42006"
                                 z3="0.02915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.570733"
                                 y3="-0.759453"
                                 z3="-1.565542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.950046"
                                 y3="0.030211"
                                 z3="-1.706999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.075462"
                                 y3="1.493982"
                                 z3="-1.159943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.883999"
                                 y3="-1.925381"
                                 z3="1.306457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.841667"
                                 y3="-2.060471"
                                 z3="-0.205045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.702534"
                                 y3="1.798107"
                                 z3="1.416982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.722957"
                                 y3="0.378616"
                                 z3="1.904273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.560959"
                                 y3="1.695741"
                                 z3="-0.809729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.657928"
                                 y3="1.801563"
                                 z3="0.729743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.537621"
                                 y3="-0.350949"
                                 z3="2.274879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.370392"
                                 y3="-1.83788"
                                 z3="1.734209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.624661"
                                 y3="0.279252"
                                 z3="1.038667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.118535"
                                 y3="-0.6980"
                                 z3="-0.361987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.857737"
                                 y3="0.441788"
                                 z3="2.513258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.150677"
                                 y3="-0.113189"
                                 z3="2.291248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.724513"
                                 y3="2.343966"
                                 z3="-1.687827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.071733"
                                 y3="-1.717528"
                                 z3="-1.919871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.439363"
                                 y3="2.597594"
                                 z3="1.659079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.450481"
                                 y3="-3.050985"
                                 z3="0.050609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.160605"
                                 y3="4.411616"
                                 z3="-1.56605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.15736"
                                 y3="-3.842502"
                                 z3="-2.690679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.019876"
                                 y3="4.540678"
                                 z3="0.123806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.389221"
                                 y3="-4.517888"
                                 z3="-1.703878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                        </bondArray>
                        <formula concise="C22H25NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.24029999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H25NO3/c1-6-12-23(13-7-1)14-18-16-25-22(26-18)19-9-3-2-8-17(19)15-24-21-11-5-4-10-20(21)22/h2-5,8-11,18H,1,6-7,12-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,25,23,24,26,11,12,21,19,20,22,8,9,6,18,10,16,5,14,15,17,7,4,3,2,1/E:(6,7)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3/rA:51OOONCCCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s1s2;s4;s4;s2s5;s8;s9;s11s12;s7;s7;s14;s3s15;s3s16;s14;s15;s16;s17;s19;s20;s21s23;s22s24;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3281186 0.1187381 0.0982293</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= 293 294 294 294 294 MxSgAt= 51 MxSgA2= 51.</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 21321 NPrTT= 108501 LenC2= 17951 LenP2D= 55269.</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= 310 RedAO= T EigKep= 5.36D-04 NBF= 310</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310</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= 293 293 294 294 294 MxSgAt= 51 MxSgA2= 51.</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">-1131.83768469003</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.95157170524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113887015211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.18515517202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.233583466780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.19908867660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013933504575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.22414906223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025060385631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.22552596944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001376907215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.22558228828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056318833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.22559729383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015005557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.22535030200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000246991838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.22536070375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010401757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.22535616655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004537206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.22536165634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005489793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.22536178733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.22536178803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.22536178826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.22536178820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.22536178818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1132.22536179</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.127544141174e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.381335325495e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.750144821418e+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=      310672 IEndB=      310672 NGot=   939524096 MDV=   939326475</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939326475 LenY=   939229934</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">-1.26562929e+00 5.30749031e-01 3.76207538e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="51">8 8 8 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011123222 0.001086199 -0.015703920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004952086 -0.017033628 0.018679306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011206722 -0.002540459 0.005784233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002077577 -0.015754893 -0.013612397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007293095 -0.002272809 -0.007160479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003466406 0.007298162 0.010214501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003736028 0.009158948 -0.008177875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005014602 0.008169018 0.010166182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002992263 0.007082507 0.010030872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007339940 0.005306243 0.009889229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001650042 0.006535796 -0.002453189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000316893 -0.005159743 0.004977142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005800887 0.000732228 0.002166065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002720433 -0.002808151 -0.001759834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002031116 -0.001402141 -0.005750842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002991221 -0.003186765 0.010587776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011074310 -0.014863894 -0.003436459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003597629 0.002026402 0.018510644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007440706 0.001307584 -0.007777591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008990001 0.002986368 -0.003357204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003890190 0.000826590 0.002284587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002857633 0.002878535 -0.000261540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001766543 0.006656472 -0.005785660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001947415 -0.007021060 -0.005554010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008637718 0.008764863 0.000456195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001729250 -0.012007712 -0.006346117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006068407 -0.003374329 0.005368338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002639079 0.004599752 0.002879740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003091623 0.001921573 -0.001506551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000065719 -0.004985351 -0.002431411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000870953 -0.002557561 0.000179830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001520298 0.001519581 -0.002903231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001140025 -0.001450166 -0.005022268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005521063 0.004853915 -0.000134672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005331886 0.004946738 -0.002831385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000784716 0.000333440 -0.002062993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001479344 -0.001343668 -0.000276358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001297611 0.000549945 -0.001564228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000389164 -0.002066579 -0.000181396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000683483 0.000347507 0.000577585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000790258 -0.001428245 -0.002185454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004854438 0.008147469 -0.000598934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004459840 0.003078635 -0.001974039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000142044 -0.001190465 -0.000000939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002150737 0.000730419 0.000366635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003309649 -0.000871635 0.003798583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002909059 0.000331472 0.002533446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000377880 0.003931453 -0.003003822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003104161 -0.002906959 -0.004406811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003032387 0.003705681 -0.000144824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001909498 -0.003587284 -0.001084460</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.018679306</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005743502</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">-1132.24121649972</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.24123436312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017863400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.24123395814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000404982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.24123452705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000568906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.24123453969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.24123454390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.24123454402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.24123454406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.24123454408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-1132.24123454</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">1.126540008121e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.325429232585e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.722792045552e+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=      310672 IEndB=      310672 NGot=   939524096 MDV=   939326475</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939326475 LenY=   939229934</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="310">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="310">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="310">-18.782309 -18.775215 -18.774075 -13.992119 -10.015778 -9.961499 -9.958644 -9.946652 -9.946198 -9.920284 -9.919834 -9.918604 -9.918073 -9.917624 -9.912973 -9.911002 -9.910644 -9.910207 -9.906255 -9.900447 -9.895657 -9.893996 -9.893164 -9.893052 -9.892491 -9.891918 -0.987578 -0.955541 -0.899255 -0.843906 -0.787351 -0.771411 -0.734899 -0.717328 -0.704190 -0.681409 -0.679642 -0.671871 -0.667152 -0.624998 -0.615406 -0.590934 -0.572820 -0.561918 -0.551102 -0.539664 -0.530873 -0.522616 -0.517767 -0.492062 -0.469814 -0.462613 -0.449679 -0.442666 -0.439362 -0.431774 -0.420807 -0.414979 -0.411029 -0.403597 -0.400833 -0.396532 -0.390734 -0.383963 -0.381140 -0.373938 -0.371373 -0.366945 -0.361560 -0.353299 -0.343998 -0.340003 -0.336275 -0.329988 -0.323916 -0.319626 -0.313014 -0.309932 -0.304915 -0.303846 -0.292323 -0.283576 -0.279724 -0.276147 -0.274326 -0.272401 -0.266440 -0.232595 -0.225976 -0.224109 -0.220719 -0.214207 -0.184205 -0.168883 -0.056811 -0.043609 -0.027737 -0.021430 0.036906 0.052509 0.065579 0.081964 0.084401 0.091112 0.092207 0.097261 0.098953 0.104179 0.104614 0.111031 0.112335 0.119760 0.123216 0.127436 0.129049 0.131240 0.136202 0.143068 0.144289 0.150210 0.153385 0.155564 0.157766 0.159170 0.166802 0.169672 0.172247 0.180478 0.186064 0.188932 0.193369 0.197074 0.199395 0.200977 0.206656 0.209091 0.211322 0.215728 0.221908 0.225202 0.229915 0.233502 0.244755 0.247842 0.250543 0.257155 0.262307 0.264945 0.269560 0.274293 0.280659 0.284734 0.289885 0.293576 0.296511 0.297599 0.302420 0.312598 0.315137 0.320792 0.327472 0.331370 0.342858 0.346685 0.347533 0.352346 0.354611 0.357282 0.360137 0.361543 0.367989 0.375736 0.376109 0.378855 0.382644 0.386286 0.388800 0.391704 0.397979 0.402405 0.407662 0.411447 0.422405 0.425902 0.432192 0.436631 0.438811 0.445498 0.448918 0.457922 0.464014 0.474046 0.476683 0.486769 0.488238 0.496523 0.500279 0.510377 0.515748 0.525943 0.536680 0.545287 0.549468 0.553112 0.566723 0.584904 0.596320 0.603024 0.613739 0.618916 0.631596 0.635955 0.649949 0.665421 0.676885 0.682089 0.693249 0.711161 0.721514 0.751737 0.753255 0.778308 0.803280 0.812358 0.829951 0.840169 0.853507 0.868554 0.876894 0.896008 0.904172 0.912951 0.922721 0.935889 0.937895 0.942519 0.952994 0.959755 0.978716 0.983386 0.993861 1.001294 1.004954 1.014726 1.027667 1.030020 1.037966 1.042017 1.065151 1.073978 1.095722 1.104034 1.110813 1.121951 1.126926 1.136240 1.140735 1.150426 1.154559 1.159884 1.164835 1.183397 1.184109 1.199533 1.205443 1.223913 1.245344 1.252306 1.265756 1.272900 1.284524 1.321223 1.339746 1.371630 1.393576 1.422031 1.440624 1.473781 1.492936 1.520339 1.592732 1.761495 1.843500 1.883400 22.280055 22.408047 22.472057 22.511230 22.529452 22.577092 22.580974 22.583116 22.586495 22.589195 22.610515 22.622041 22.647755 22.663595 22.668951 22.673285 22.684544 22.690258 22.707415 22.723323 22.790777 22.800120 31.550853 41.552292 41.582652 41.614300</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="310">29.115947 29.116655 29.116422 22.049213 15.959459 15.955900 15.958281 15.957121 15.956805 15.956758 15.958261 15.958557 15.953600 15.952598 15.953408 15.955310 15.954987 15.955884 15.954090 15.955857 15.954095 15.954094 15.958395 15.957909 15.955522 15.957680 2.232606 2.519641 2.762610 1.702401 1.523109 1.547353 1.481439 1.497781 1.608918 1.492766 1.593368 1.684282 1.696816 1.588974 1.683281 1.723827 1.517913 1.422373 1.524544 1.501286 1.521075 1.557677 1.578841 1.194321 1.381515 1.236841 1.120567 1.446245 1.358674 1.225414 1.225461 1.393336 1.361194 1.300365 1.157788 1.428693 1.423970 1.266762 1.243601 1.247584 1.218591 1.288309 1.390739 1.406585 1.296247 1.319619 1.349753 1.186416 1.466772 1.298519 1.401003 1.486774 1.515516 1.131331 1.641459 1.141737 2.202960 1.499067 1.606252 1.613872 1.636748 1.266735 1.501673 1.856292 2.241260 1.477147 1.743391 1.677222 1.578330 1.457790 1.501157 1.578419 2.174892 1.987834 2.106182 1.346275 1.475960 1.401861 1.544683 1.269400 1.285073 1.268267 1.236829 1.473233 1.325811 1.230111 1.370666 1.257663 1.291643 1.221823 1.326620 1.248023 1.534942 1.475946 1.197518 1.440580 1.295897 1.567847 1.767592 1.788593 1.618816 1.605000 1.530084 1.341341 1.309904 1.381916 1.439678 1.464819 1.566261 1.480117 1.413818 1.375470 1.437373 1.303371 1.445397 1.451505 1.366935 1.592151 1.459492 1.463212 1.318177 1.357250 1.743041 1.545172 1.565040 1.535495 1.500652 1.698337 1.454432 1.401442 1.609164 1.807117 1.632301 1.551146 1.683445 1.653559 1.750876 1.660971 2.024975 1.871339 1.736282 1.651943 1.813205 1.628676 1.627686 1.623804 1.737968 1.457119 1.990722 1.852623 1.893710 1.892134 2.055211 2.028851 2.201503 1.862445 1.826488 2.346669 1.730476 1.731200 2.346360 1.795047 2.167686 2.286799 2.116184 2.157068 2.273554 2.142393 2.063999 2.047866 1.868054 2.224625 1.959179 2.194711 1.943909 1.880465 1.755960 1.967353 1.960723 2.081404 2.140543 2.181702 2.068820 2.707159 3.129563 2.444234 1.893631 2.058722 2.072178 1.970753 2.314334 2.622005 2.487900 2.274998 2.233163 2.407495 2.528248 2.479079 2.521838 2.863109 2.766968 2.676857 2.837289 2.775665 2.759008 2.829015 2.874857 2.947674 2.954734 2.860331 2.912568 2.943072 2.993947 2.880077 2.899800 2.973266 2.802997 2.988917 2.828965 2.880002 2.934211 2.899093 2.927173 2.749094 2.839944 2.646078 2.690060 2.848935 2.739025 2.671579 2.746576 2.717889 2.800525 2.796591 2.796299 2.790817 2.910617 2.846067 2.818859 2.818278 2.920971 2.860625 2.814334 3.026669 3.027675 2.860400 2.876147 2.927706 3.067782 3.096942 2.932703 3.173133 2.961303 3.029954 3.988999 5.282259 5.388037 5.433538 57.410900 57.406207 57.409787 57.411124 57.412653 57.405790 57.406868 57.411580 57.404352 57.399797 57.391269 57.395678 57.394016 57.394919 57.386305 57.377880 57.398085 57.397285 57.396299 57.397043 57.384330 57.387071 80.072075 105.842800 105.841578 105.840001</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.126540008121D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10870.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-29T23:47:16.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="310">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H25N1O3)]</scalar>
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                         size="3"
                         units="nonsi:debye">-1.1917585 0.7294315 0.0948763</array>
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                        y3="-1.59316399"
                        z3="0.04490066"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.07021742"
                        y3="0.21811177"
                        z3="1.7769774"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.52601762"
                        y3="2.42242322"
                        z3="-0.9479373"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.02249878"
                        y3="-2.03857418"
                        z3="-1.48755208"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.61799945"
                        y3="2.5566979"
                        z3="0.93357102"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.48883019"
                        y3="-2.78822566"
                        z3="-0.40093988"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.34012425"
                        y3="3.57643002"
                        z3="-0.87987616"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.63893809"
                        y3="-3.22439383"
                        z3="-1.92590556"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.38593049"
                        y3="3.64896058"
                        z3="0.06655252"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.88807093"
                        y3="-3.60025568"
                        z3="-1.37631756"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.90182724"
                        y3="1.57876136"
                        z3="-0.66688776"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.09934593"
                        y3="-1.42006"
                        z3="0.02915002"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.570733"
                        y3="-0.75945293"
                        z3="-1.56554155"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.95004554"
                        y3="0.03021085"
                        z3="-1.7069985"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.07546199"
                        y3="1.49398199"
                        z3="-1.15994306"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.88399906"
                        y3="-1.92538089"
                        z3="1.30645659"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.84166728"
                        y3="-2.06047078"
                        z3="-0.2050451"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.70253354"
                        y3="1.7981075"
                        z3="1.4169818"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.72295664"
                        y3="0.37861578"
                        z3="1.90427318"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.56095852"
                        y3="1.69574137"
                        z3="-0.80972949"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.65792841"
                        y3="1.80156252"
                        z3="0.72974331"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.53762129"
                        y3="-0.35094855"
                        z3="2.27487894"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.37039232"
                        y3="-1.83788019"
                        z3="1.73420928"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.62466058"
                        y3="0.27925176"
                        z3="1.03866669"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.11853524"
                        y3="-0.69800021"
                        z3="-0.36198673"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.85773704"
                        y3="0.44178847"
                        z3="2.51325788"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.15067652"
                        y3="-0.11318935"
                        z3="2.29124796"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.72451304"
                        y3="2.34396568"
                        z3="-1.68782675"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.0717327"
                        y3="-1.71752845"
                        z3="-1.91987063"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.4393625"
                        y3="2.5975944"
                        z3="1.65907942"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.45048148"
                        y3="-3.05098461"
                        z3="0.05060942"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.16060463"
                        y3="4.41161566"
                        z3="-1.56605038"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.15736006"
                        y3="-3.8425017"
                        z3="-2.6906789"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.01987567"
                        y3="4.54067758"
                        z3="0.12380572"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.38922131"
                        y3="-4.51788754"
                        z3="-1.70387771"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.24029999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H25NO3/c1-6-12-23(13-7-1)14-18-16-25-22(26-18)19-9-3-2-8-17(19)15-24-21-11-5-4-10-20(21)22/h2-5,8-11,18H,1,6-7,12-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,25,23,24,26,11,12,21,19,20,22,8,9,6,18,10,16,5,14,15,17,7,4,3,2,1/E:(6,7)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3/rA:51OOONCCCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s1s2;s4;s4;s2s5;s8;s9;s11s12;s7;s7;s14;s3s15;s3s16;s14;s15;s16;s17;s19;s20;s21s23;s22s24;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000217918</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">147</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H25NO3)]</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="-0.26182"
                        y3="0.31765"
                        z3="-1.06008"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.18437"
                        y3="-0.13427"
                        z3="1.20112"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.63178"
                        y3="-0.93326"
                        z3="1.02149"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.81913"
                        y3="-0.18165"
                        z3="0.11454"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.49645"
                        y3="0.62646"
                        z3="-0.28046"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.50435"
                        y3="-0.52361"
                        z3="-0.47622"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.85528"
                        y3="0.0842"
                        z3="-0.12304"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.66385"
                        y3="0.62897"
                        z3="-0.80147"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.55613"
                        y3="-1.36641"
                        z3="0.62938"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.99644"
                        y3="0.75978"
                        z3="1.17182"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.94369"
                        y3="1.11919"
                        z3="-0.09411"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.83162"
                        y3="-0.93712"
                        z3="1.38254"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.74085"
                        y3="-0.07606"
                        z3="0.47616"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.74244"
                        y3="1.33893"
                        z3="-0.06833"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.60652"
                        y3="-1.19381"
                        z3="-0.50512"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.80648"
                        y3="1.40141"
                        z3="0.8756"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.86434"
                        y3="-1.59316"
                        z3="0.0449"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.07022"
                        y3="0.21811"
                        z3="1.77698"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.52602"
                        y3="2.42242"
                        z3="-0.94794"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.0225"
                        y3="-2.03857"
                        z3="-1.48755"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.6180"
                        y3="2.5567"
                        z3="0.93357"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.48883"
                        y3="-2.78823"
                        z3="-0.40094"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.34012"
                        y3="3.57643"
                        z3="-0.87988"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.63894"
                        y3="-3.22439"
                        z3="-1.92591"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.38593"
                        y3="3.64896"
                        z3="0.06655"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.88807"
                        y3="-3.60026"
                        z3="-1.37632"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.90183"
                        y3="1.57876"
                        z3="-0.66689"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.09935"
                        y3="-1.42006"
                        z3="0.02915"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.57073"
                        y3="-0.75945"
                        z3="-1.56554"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.95005"
                        y3="0.03021"
                        z3="-1.7070"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.07546"
                        y3="1.49398"
                        z3="-1.15994"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.8840"
                        y3="-1.92538"
                        z3="1.30646"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.84167"
                        y3="-2.06047"
                        z3="-0.20505"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.70253"
                        y3="1.79811"
                        z3="1.41698"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.72296"
                        y3="0.37862"
                        z3="1.90427"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.56096"
                        y3="1.69574"
                        z3="-0.80973"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.65793"
                        y3="1.80156"
                        z3="0.72974"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.53762"
                        y3="-0.35095"
                        z3="2.27488"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.37039"
                        y3="-1.83788"
                        z3="1.73421"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.62466"
                        y3="0.27925"
                        z3="1.03867"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.11853"
                        y3="-0.6980"
                        z3="-0.36199"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.85774"
                        y3="0.44179"
                        z3="2.51326"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.15068"
                        y3="-0.11319"
                        z3="2.29125"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.72451"
                        y3="2.34397"
                        z3="-1.68783"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.07173"
                        y3="-1.71753"
                        z3="-1.91987"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.43936"
                        y3="2.59759"
                        z3="1.65908"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.45048"
                        y3="-3.05098"
                        z3="0.05061"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.1606"
                        y3="4.41162"
                        z3="-1.56605"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.15736"
                        y3="-3.8425"
                        z3="-2.69068"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.01988"
                        y3="4.54068"
                        z3="0.12381"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.38922"
                        y3="-4.51789"
                        z3="-1.70388"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
               </bondArray>
               <formula concise="C22H25NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.24029999999976</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/C22H25NO3/c1-6-12-23(13-7-1)14-18-16-25-22(26-18)19-9-3-2-8-17(19)15-24-21-11-5-4-10-20(21)22/h2-5,8-11,18H,1,6-7,12-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,25,23,24,26,11,12,21,19,20,22,8,9,6,18,10,16,5,14,15,17,7,4,3,2,1/E:(6,7)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3/rA:51OOONCCCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s1s2;s4;s4;s2s5;s8;s9;s11s12;s7;s7;s14;s3s15;s3s16;s14;s15;s16;s17;s19;s20;s21s23;s22s24;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;/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-22939.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=000217918-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">000217918</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">16 16 16 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">0 0 0 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">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">0.000426 0.000108 0.084546 0.024227</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">-6.277002e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2343.8559665426</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">310</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">724</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">310</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">94</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">94</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">C22H25NO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.030255"
                                 y3="-0.141044"
                                 z3="-1.094331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.345251"
                                 y3="-0.056254"
                                 z3="1.222589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.771572"
                                 y3="0.845104"
                                 z3="1.278715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.629127"
                                 y3="0.071591"
                                 z3="0.03986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.274801"
                                 y3="-0.603784"
                                 z3="-0.412821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.310242"
                                 y3="0.53793"
                                 z3="-0.447616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.055526"
                                 y3="-0.037672"
                                 z3="-0.098932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.426593"
                                 y3="-0.597748"
                                 z3="-1.021168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.412873"
                                 y3="1.137303"
                                 z3="0.719491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.808106"
                                 y3="-0.961807"
                                 z3="1.012277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.709237"
                                 y3="-1.228591"
                                 z3="-0.441933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.694091"
                                 y3="0.559118"
                                 z3="1.353988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.554802"
                                 y3="-0.163122"
                                 z3="0.292286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.976909"
                                 y3="-1.262348"
                                 z3="-0.223933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.778954"
                                 y3="1.303667"
                                 z3="-0.244209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.018054"
                                 y3="-1.45322"
                                 z3="0.728262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.010372"
                                 y3="1.637682"
                                 z3="0.400905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.224561"
                                 y3="-0.428123"
                                 z3="1.818567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.814244"
                                 y3="-2.191453"
                                 z3="-1.275034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.195846"
                                 y3="2.28396"
                                 z3="-1.092077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.860891"
                                 y3="-2.58221"
                                 z3="0.620495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.61116"
                                 y3="2.904624"
                                 z3="0.175411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.659375"
                                 y3="-3.320778"
                                 z3="-1.372564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.788665"
                                 y3="3.540362"
                                 z3="-1.311941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.682526"
                                 y3="-3.522412"
                                 z3="-0.420091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.012089"
                                 y3="3.851072"
                                 z3="-0.671358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.642571"
                                 y3="-1.489194"
                                 z3="-0.96176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.944244"
                                 y3="1.348702"
                                 z3="0.209456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.355789"
                                 y3="0.947945"
                                 z3="-1.485145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.706939"
                                 y3="0.134574"
                                 z3="-1.824604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.804558"
                                 y3="-1.377474"
                                 z3="-1.498704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.774543"
                                 y3="1.593568"
                                 z3="1.498601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.697113"
                                 y3="1.951927"
                                 z3="0.001785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.49062"
                                 y3="-2.018843"
                                 z3="1.092848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.563658"
                                 y3="-0.724041"
                                 z3="1.775305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.291261"
                                 y3="-1.694523"
                                 z3="-1.260289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.424842"
                                 y3="-2.02995"
                                 z3="0.267273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.405978"
                                 y3="-0.158434"
                                 z3="2.146715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.267408"
                                 y3="1.376421"
                                 z3="1.832145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.441943"
                                 y3="-0.62748"
                                 z3="0.762536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.928947"
                                 y3="0.578755"
                                 z3="-0.443635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.999309"
                                 y3="-0.750545"
                                 z3="2.531405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.283096"
                                 y3="-0.208359"
                                 z3="2.35255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.029809"
                                 y3="-2.011978"
                                 z3="-2.01561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.266014"
                                 y3="2.015292"
                                 z3="-1.599182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.664449"
                                 y3="-2.721799"
                                 z3="1.353628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.553067"
                                 y3="3.112919"
                                 z3="0.692263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.52151"
                                 y3="-4.035926"
                                 z3="-2.191193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.308956"
                                 y3="4.263865"
                                 z3="-1.979229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.340324"
                                 y3="-4.395705"
                                 z3="-0.490712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.494648"
                                 y3="4.821994"
                                 z3="-0.829287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                        </bondArray>
                        <formula concise="C22H25NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.24029999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H25NO3/c1-6-12-23(13-7-1)14-18-16-25-22(26-18)19-9-3-2-8-17(19)15-24-21-11-5-4-10-20(21)22/h2-5,8-11,18H,1,6-7,12-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,25,23,24,26,11,12,21,19,20,22,8,9,6,18,10,16,5,14,15,17,7,4,3,2,1/E:(6,7)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3/rA:51OOONCCCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s1s2;s4;s4;s2s5;s8;s9;s11s12;s7;s7;s14;s3s15;s3s16;s14;s15;s16;s17;s19;s20;s21s23;s22s24;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3281186 0.1187381 0.0982293</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= 21321 NPrTT= 108501 LenC2= 17951 LenP2D= 55269.</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= 310 RedAO= T EigKep= 5.36D-04 NBF= 310</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310</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= 293 294 294 294 294 MxSgAt= 51 MxSgA2= 51.</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">-1131.86906880957</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.00390926334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134840453765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.19065115976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.186741896426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.21533835791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024687198146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.23926243478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023924076871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.24096735434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001704919559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.24105223151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084877171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.24106787280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015641294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.24130803636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000240163554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.24131888586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010849500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.24131441724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004468613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.24132005031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005633069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.24132015265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.24132015530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.24132015563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.24132015569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.24132015575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</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">-1132.24132016</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.126539417422e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.325428245517e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.722791541397e+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=      311188 IEndB=      311188 NGot=   939524096 MDV=   939325959</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939325959 LenY=   939229418</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=    51.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     52 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=1</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= 939523272 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 720000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 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 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 4.26D+02 7.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 153 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 1.10D+02 1.71D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 4.67D-01 5.12D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 2.31D-04 9.60D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">98 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 2.74D-08 1.66D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 4.53D-12 1.23D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 2.37D-15 3.30D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 718 with 156 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 247.42 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">276.661 5.595 272.518 -22.577 -2.397 193.076</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">435.100 14.354 472.709 -83.434 -6.727 386.707</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">PT9735S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-30T00:28:13.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="94">-18.78234 -18.77520 -18.77407 -13.99209 -10.01578 -9.96152 -9.95865 -9.94665 -9.94620 -9.92029 -9.91984 -9.91860 -9.91809 -9.91764 -9.91298 -9.91101 -9.91065 -9.91021 -9.90626 -9.90045 -9.89568 -9.89400 -9.89317 -9.89307 -9.89250 -9.89193 -0.98758 -0.95555 -0.89925 -0.84391 -0.78736 -0.77143 -0.73491 -0.71734 -0.70419 -0.68140 -0.67964 -0.67187 -0.66715 -0.62500 -0.61541 -0.59094 -0.57282 -0.56191 -0.55111 -0.53967 -0.53087 -0.52262 -0.51777 -0.49206 -0.46983 -0.46262 -0.44969 -0.44267 -0.43936 -0.43178 -0.42082 -0.41498 -0.41103 -0.40360 -0.40084 -0.39653 -0.39074 -0.38397 -0.38114 -0.37394 -0.37137 -0.36694 -0.36156 -0.35330 -0.34399 -0.34001 -0.33628 -0.32999 -0.32391 -0.31963 -0.31302 -0.30994 -0.30492 -0.30384 -0.29232 -0.28358 -0.27972 -0.27615 -0.27433 -0.27240 -0.26645 -0.23259 -0.22597 -0.22410 -0.22071 -0.21421 -0.18421 -0.16886</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="216">-0.05681 -0.04361 -0.02774 -0.02143 0.03692 0.05251 0.06557 0.08195 0.08440 0.09110 0.09220 0.09726 0.09895 0.10417 0.10461 0.11103 0.11233 0.11976 0.12322 0.12744 0.12905 0.13123 0.13620 0.14306 0.14427 0.15020 0.15337 0.15556 0.15777 0.15917 0.16680 0.16968 0.17225 0.18048 0.18605 0.18893 0.19337 0.19709 0.19939 0.20097 0.20665 0.20910 0.21132 0.21573 0.22191 0.22520 0.22991 0.23349 0.24473 0.24784 0.25050 0.25713 0.26227 0.26494 0.26953 0.27430 0.28062 0.28473 0.28990 0.29359 0.29650 0.29759 0.30241 0.31259 0.31514 0.32082 0.32747 0.33135 0.34286 0.34667 0.34754 0.35236 0.35456 0.35724 0.36011 0.36154 0.36800 0.37567 0.37610 0.37883 0.38264 0.38627 0.38885 0.39169 0.39792 0.40238 0.40765 0.41140 0.42236 0.42588 0.43220 0.43662 0.43880 0.44545 0.44892 0.45792 0.46403 0.47400 0.47666 0.48675 0.48824 0.49650 0.50028 0.51037 0.51577 0.52594 0.53672 0.54527 0.54941 0.55311 0.56674 0.58486 0.59634 0.60301 0.61372 0.61892 0.63160 0.63595 0.64995 0.66543 0.67688 0.68208 0.69324 0.71115 0.72153 0.75173 0.75327 0.77830 0.80331 0.81232 0.82991 0.84020 0.85351 0.86856 0.87687 0.89598 0.90417 0.91294 0.92274 0.93588 0.93791 0.94251 0.95300 0.95974 0.97872 0.98339 0.99385 1.00131 1.00497 1.01472 1.02769 1.03002 1.03797 1.04201 1.06517 1.07398 1.09571 1.10403 1.11082 1.12191 1.12691 1.13624 1.14074 1.15040 1.15454 1.15988 1.16482 1.18339 1.18409 1.19954 1.20542 1.22388 1.24536 1.25231 1.26574 1.27287 1.28454 1.32125 1.33973 1.37161 1.39357 1.42204 1.44064 1.47380 1.49293 1.52036 1.59271 1.76152 1.84348 1.88347 22.28005 22.40804 22.47205 22.51123 22.52945 22.57708 22.58096 22.58312 22.58648 22.58919 22.61052 22.62204 22.64775 22.66359 22.66895 22.67328 22.68453 22.69025 22.70740 22.72332 22.79077 22.80011 31.55087 41.55230 41.58263 41.61431</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="51">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="51">-0.324863 -0.245922 -0.263138 -0.088261 -0.060119 -0.373915 0.027148 -0.355931 -0.374670 -0.377494 -0.395294 -0.387811 -0.398885 0.300748 0.287361 0.323749 0.158265 -0.526050 -0.365072 -0.343543 -0.414927 -0.359808 -0.234912 -0.265815 -0.236694 -0.225061 0.221477 0.228781 0.204431 0.176682 0.205445 0.218375 0.173709 0.217122 0.250590 0.194018 0.203255 0.202959 0.194550 0.215960 0.190531 0.221706 0.261005 0.275847 0.264197 0.237944 0.251044 0.229028 0.225076 0.229852 0.227328</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O 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="26">-0.324863 -0.245922 -0.263138 -0.088261 0.161358 0.059297 0.027148 0.026196 0.017415 0.090219 0.001978 0.009697 0.007606 0.300748 0.287361 0.323749 0.158265 -0.043339 -0.089225 -0.079346 -0.176982 -0.108763 -0.005885 -0.040739 -0.006841 0.002267</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">1.17240746e+00 -7.63864811e-01 -6.09522616e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.76661254e+02 5.59492920e+00 2.72517751e+02 -2.25772974e+01 -2.39748826e+00 1.93075570e+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">-6.5254 -3.0401 0.0006 0.0007 0.0009 9.3493 16.2959 28.2290 35.7361</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="147">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="147">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="147">14.3574 27.9293 35.6191 40.8649 77.1209 79.0461 97.5246 118.2337 146.2370 160.8251 189.3942 192.5288 238.8103 255.0422 276.3161 286.7802 297.3658 319.5432 338.2737 343.3088 357.1663 360.0269 375.8243 422.8115 428.9745 452.2759 454.1723 466.1049 487.4251 503.1153 538.0415 548.0608 554.7858 574.5802 620.3703 626.8114 654.4876 697.0857 705.9735 724.9354 752.7318 756.5882 763.7985 766.8239 774.1915 802.0970 825.0979 844.0112 851.6239 857.0283 859.2510 875.5022 890.9459 898.5589 909.2070 923.2849 928.6106 952.0297 956.2083 962.3124 965.3719 973.1285 984.3608 989.8934 993.1120 995.0976 999.1346 1038.9236 1044.6054 1046.6970 1054.4873 1075.7173 1101.9508 1104.8443 1114.6525 1118.6080 1127.6251 1147.8368 1156.4232 1162.8480 1167.9568 1170.3401 1186.5013 1194.7615 1208.3910 1215.8211 1229.3379 1236.2093 1245.3316 1259.7313 1265.1721 1273.9763 1284.0525 1286.1534 1291.7897 1320.6603 1325.0671 1329.9133 1338.1522 1345.0067 1350.0022 1358.9092 1369.8628 1377.6002 1387.6416 1389.8313 1429.4434 1439.9976 1452.0952 1458.4997 1460.5535 1463.1741 1464.7684 1469.2070 1473.3674 1474.9487 1477.4491 1479.5754 1574.7388 1592.0092 1612.3163 1615.1569 2827.3845 2836.2026 2895.6054 2968.5442 2984.9617 2985.3822 2998.8334 3022.4507 3023.5120 3026.3013 3029.5481 3037.1220 3046.0695 3046.6528 3055.1422 3101.6987 3114.0573 3121.7159 3131.6219 3134.6217 3150.2029 3155.2782 3167.0811 3170.5913 3179.5345</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="147">5.1554 3.9316 3.2340 5.0535 3.8213 4.1851 3.3796 4.3520 4.7731 4.0475 4.0303 3.9771 1.8345 4.5209 5.1033 2.4486 5.3736 4.1160 5.1999 4.3961 2.7072 3.5198 1.7591 2.1629 3.7625 2.8500 3.2896 3.8216 3.3774 3.7216 4.3620 3.6885 4.0510 2.7471 4.5772 6.5702 6.5532 4.6334 6.6812 4.1063 3.3604 4.1834 1.3882 2.3915 1.9403 1.4747 3.8539 1.8284 2.8281 1.9813 1.9960 2.1110 1.8427 2.2477 3.2670 3.7437 5.2354 4.2361 1.3314 1.4191 1.7478 2.5275 1.3326 2.0330 2.7694 2.4249 1.4972 2.1411 2.0511 2.1150 1.8503 1.6284 1.9046 1.9769 1.8494 2.1435 1.9792 1.3356 2.1357 1.2837 1.1445 1.0750 2.3592 2.2855 1.9540 2.1237 1.4169 1.8504 1.5290 1.2801 1.1912 1.7558 1.4276 1.3952 1.4045 1.2660 1.4158 1.3112 1.4346 1.4917 1.4659 1.4824 1.4108 7.3676 1.4656 5.1189 2.3229 2.3651 1.0898 1.0869 1.0853 1.9747 1.0878 1.0881 1.2997 1.5766 1.5069 1.0978 7.0269 7.0189 6.8106 6.7102 1.0717 1.0702 1.0691 1.0624 1.0626 1.0600 1.0661 1.0612 1.0862 1.0885 1.0878 1.0947 1.1014 1.0926 1.1038 1.1045 1.1007 1.0869 1.0857 1.0898 1.0912 1.0955 1.0957 1.0971 1.0961</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="147">0.0006 0.0018 0.0024 0.0050 0.0134 0.0154 0.0189 0.0358 0.0601 0.0617 0.0852 0.0869 0.0616 0.1733 0.2296 0.1186 0.2800 0.2476 0.3506 0.3053 0.2035 0.2688 0.1464 0.2278 0.4079 0.3435 0.3998 0.4892 0.4728 0.5550 0.7440 0.6528 0.7346 0.5343 1.0379 1.5209 1.6539 1.3265 1.9619 1.2714 1.1218 1.4109 0.4772 0.8285 0.6852 0.5590 1.5458 0.7674 1.2085 0.8574 0.8682 0.9534 0.8618 1.0693 1.5912 1.8803 2.6599 2.2621 0.7173 0.7743 0.9597 1.4102 0.7608 1.1737 1.6093 1.4147 0.8806 1.3616 1.3187 1.3652 1.2122 1.1102 1.3626 1.4218 1.3538 1.5803 1.4827 1.0368 1.6828 1.0227 0.9199 0.8676 1.9568 1.9222 1.6811 1.8496 1.2616 1.6661 1.3971 1.1969 1.1234 1.6790 1.3868 1.3598 1.3809 1.3010 1.4647 1.3663 1.5135 1.5900 1.5741 1.6128 1.5598 8.2380 1.6627 5.8258 2.7965 2.8894 1.3539 1.3623 1.3641 2.4908 1.3751 1.3838 1.6623 2.0208 1.9380 1.4160 10.2668 10.4812 10.4313 10.3137 5.0477 5.0720 5.2813 5.5160 5.5780 5.5660 5.6490 5.7120 5.8504 5.8733 5.8822 5.9491 6.0210 5.9754 6.0704 6.2605 6.2891 6.2405 6.2732 6.3092 6.3799 6.4261 6.4755 6.4979 6.5287</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="147">0.1196 0.1698 0.0404 0.8569 0.3533 0.4622 0.0715 2.3460 1.2985 0.4100 3.9159 3.5409 0.5794 2.4588 3.0878 4.5485 3.5399 3.0408 0.9308 12.6402 3.2606 5.1461 2.5346 5.7305 1.7297 0.1877 3.2087 0.8520 4.3974 2.1885 0.7659 4.9605 0.5564 2.6853 15.5863 14.1096 2.8672 1.2251 1.6084 2.4931 21.1495 4.1702 94.7422 57.6956 26.1794 0.0867 7.3729 19.5435 7.3218 7.7559 1.2962 15.3688 1.3552 6.8200 7.1310 34.9350 42.0526 53.6383 3.4291 8.6986 41.4148 13.9252 4.7472 27.0920 110.3932 35.2539 19.6082 7.4860 19.5127 2.7181 77.4398 14.1694 19.3775 33.5395 32.4281 2.8732 2.1792 6.9847 57.5516 28.3234 5.4008 0.1319 49.5607 63.4192 13.5006 15.4014 5.9381 38.3948 12.3704 2.9646 4.6574 80.1219 2.4580 3.9121 6.9851 5.2067 13.4035 1.5891 0.5406 1.1402 0.7299 15.8579 1.9522 10.2215 3.1240 1.1919 54.1959 4.2261 7.2442 14.6028 10.9652 14.6995 5.0358 7.9993 37.3191 2.0545 16.7245 8.2312 22.9639 1.8960 4.8691 30.3058 43.6812 140.5950 81.5540 39.4262 26.3746 35.8034 32.1743 35.1304 57.0537 47.9059 16.3703 42.5560 47.5160 33.1207 95.1435 10.4533 13.4349 3.9163 5.9111 14.6292 17.8316 26.1549 13.2078 18.0386 16.2657</array>
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      </module>
   </module>
</module>
