<?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">000270093</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="-2.24589"
                        y3="-0.28774"
                        z3="0.24819"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.75711"
                        y3="-1.68696"
                        z3="-0.50743"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.17971"
                        y3="0.44293"
                        z3="-0.88515"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.94956"
                        y3="-0.4099"
                        z3="1.53494"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.76045"
                        y3="2.55481"
                        z3="-0.90748"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.67108"
                        y3="2.70043"
                        z3="1.34958"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.54165"
                        y3="0.52853"
                        z3="0.22747"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.25153"
                        y3="-0.0835"
                        z3="1.38854"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.7329"
                        y3="-0.01318"
                        z3="1.11107"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.36152"
                        y3="-0.99086"
                        z3="0.26123"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.66598"
                        y3="2.00893"
                        z3="0.36113"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.76064"
                        y3="-0.89757"
                        z3="0.03444"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.48142"
                        y3="0.99573"
                        z3="1.67463"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.6357"
                        y3="-2.05274"
                        z3="-0.36873"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.51013"
                        y3="0.1591"
                        z3="0.64341"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.88265"
                        y3="1.08176"
                        z3="1.44034"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.60985"
                        y3="-2.8532"
                        z3="-0.35109"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.65951"
                        y3="0.52877"
                        z3="-2.24797"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.40496"
                        y3="-1.86258"
                        z3="-0.80489"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.27705"
                        y3="-2.96351"
                        z3="-1.17046"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.68151"
                        y3="-2.86943"
                        z3="-1.3917"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.04929"
                        y3="3.98567"
                        z3="-1.01434"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.49043"
                        y3="-3.44519"
                        z3="1.03959"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.90707"
                        y3="0.66933"
                        z3="-3.09917"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.51357"
                        y3="4.22431"
                        z3="-0.7128"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.04257"
                        y3="0.2726"
                        z3="-0.74995"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.03172"
                        y3="-1.14346"
                        z3="1.58224"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.00986"
                        y3="0.45198"
                        z3="2.33997"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.0116"
                        y3="1.74975"
                        z3="2.30865"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.55689"
                        y3="-2.13276"
                        z3="-0.20766"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.58161"
                        y3="0.21341"
                        z3="0.4597"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.44056"
                        y3="1.89261"
                        z3="1.90706"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.18572"
                        y3="-3.52435"
                        z3="-1.12681"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.65258"
                        y3="-2.59856"
                        z3="-0.61833"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.07819"
                        y3="-0.3753"
                        z3="-2.50956"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.01799"
                        y3="1.43614"
                        z3="-2.28787"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.47863"
                        y3="-1.77857"
                        z3="-0.96551"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.72477"
                        y3="-3.77027"
                        z3="-1.64895"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.16329"
                        y3="-3.6074"
                        z3="-2.03063"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.37557"
                        y3="4.53156"
                        z3="-0.33001"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.77858"
                        y3="4.17591"
                        z3="-2.06823"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.44222"
                        y3="-3.56008"
                        z3="1.34413"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.9603"
                        y3="-4.43439"
                        z3="1.09243"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.97836"
                        y3="-2.81757"
                        z3="1.80705"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.49186"
                        y3="-0.25902"
                        z3="-3.11764"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.57149"
                        y3="1.4440"
                        z3="-2.6867"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.6632"
                        y3="0.94396"
                        z3="-4.13105"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.15739"
                        y3="3.50165"
                        z3="-1.23388"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.72399"
                        y3="4.11181"
                        z3="0.36248"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.82957"
                        y3="5.2315"
                        z3="-1.00587"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
               </bondArray>
               <formula concise="C19H25O5P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">339.17406099999977</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/C19H25O5P/c1-4-22-19(20)18(25(21,23-5-2)24-6-3)14-16-12-9-11-15-10-7-8-13-17(15)16/h7-13,18H,4-6,14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,22,17,18,21,20,16,19,15,13,14,8,12,9,10,7,11,6,4,5,2,3,1/E:(2,3)(5,6)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.3,20.1,21.1,25.4/rA:50P4OOO1OO1CCC3C3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s8;s9;s5s6s7;s10;s9;s10;s12;s13s15;s2;s3;s12;s14;s19s20;s5;s17;s18;s22;s7;s8;s8;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/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-29469.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=000270093.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">000270093</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">31 16 16 16 16 16 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="50">30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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="50">1 0 0 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="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 1 1 2 3 5 5 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 3 4 7 17 18 11 22 11 8 11 26 9 27 28 10 13 12 14 15 19 16 29 20 30 16 31 32 23 33 34 24 35 36 21 37 21 38 39 25 40 41 42 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.6636 1.6402 1.4717 1.8897 1.4532 1.4612 1.3843 1.4636 1.2063 1.5336 1.4916 1.1269 1.5088 1.1141 1.1182 1.4399 1.3769 1.4205 1.4322 1.4315 1.4321 1.4233 1.0914 1.3724 1.0937 1.3712 1.0885 1.0893 1.5162 1.11 1.1061 1.5168 1.1062 1.112 1.3717 1.0889 1.4249 1.0885 1.0886 1.5139 1.1046 1.1046 1.0976 1.0964 1.105 1.0973 1.1008 1.0953 1.0992 1.1014 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">2 2 2 3 3 4 1 1 11 1 1 1 8 8 11 7 7 7 9 9 27 8 8 10 9 9 12 5 5 6 10 10 15 9 9 16 10 10 20 12 12 16 13 13 15 2 2 2 23 23 33 3 3 3 24 24 35 12 12 21 14 14 21 19 19 20 5 5 5 25 25 40 17 17 17 42 42 43 18 18 18 45 45 46 22 22 22 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 1 1 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">3 4 7 4 7 7 17 18 22 8 11 26 11 26 26 9 27 28 27 28 28 10 13 13 12 14 14 6 7 7 15 19 19 16 29 29 20 30 30 16 31 31 15 32 32 23 33 34 33 34 34 24 35 36 35 36 36 21 37 37 21 38 38 20 39 39 25 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">103.185 117.891 95.3565 111.6479 108.2668 118.467 116.9828 117.8988 117.7677 106.6041 110.6428 108.1083 111.7992 109.6932 109.8789 110.4866 112.3224 109.9562 109.0221 110.265 104.6384 120.3677 119.5144 120.1178 118.6636 122.8056 118.5307 121.6396 108.3574 129.993 119.7536 119.5044 120.7419 120.8056 120.6617 118.5323 120.8068 119.2975 119.8956 120.289 118.7139 120.9971 120.3666 118.6 121.0334 111.4582 100.7108 110.0248 112.014 112.6896 109.3023 103.652 111.0769 106.6657 112.0402 112.2564 110.8072 120.5344 118.5624 120.9032 120.497 120.7665 118.7365 120.1261 121.017 118.8569 109.2952 108.5134 100.9334 112.8678 113.5731 110.8845 111.7521 111.2676 112.3648 107.5464 106.7659 106.8429 111.6763 110.5724 111.6418 106.261 108.3555 108.1166 111.6201 111.2923 111.7545 106.4838 107.9787 107.4547</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="118">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">3 4 7 2 4 7 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 22 22 11 11 11 1 1 1 11 11 11 26 26 26 1 1 8 8 26 26 7 7 27 27 28 28 8 8 13 13 8 8 10 10 9 9 14 14 9 9 12 12 10 10 19 19 10 10 15 15 9 9 29 29 10 10 30 30 12 12 31 31 2 2 2 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 12 12 37 37 14 14 38 38 5 5 5 40 40 40 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 17 17 17 18 18 18 11 11 22 22 22 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 16 16 16 16 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">17 17 17 18 18 18 8 11 26 8 11 26 8 11 26 23 33 34 24 35 36 6 7 25 40 41 9 27 28 9 27 28 9 27 28 5 6 5 6 5 6 10 13 10 13 10 13 12 14 12 14 16 29 16 29 15 19 15 19 20 30 20 30 16 31 16 31 21 37 21 37 15 32 15 32 21 38 21 38 13 32 13 32 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 20 39 20 39 19 39 19 39 48 49 50 48 49 50 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">-89.6215 33.9295 160.178 -47.1207 -174.7027 53.1498 -79.7116 158.5234 38.1594 174.4931 52.728 -67.6359 46.1128 -75.6523 163.9838 -73.824 167.2134 51.9362 156.3809 35.8858 -84.9621 -8.1087 172.9368 -75.5557 47.91 164.4983 154.1093 32.1358 -83.9508 -84.8614 153.1651 37.0785 37.2876 -84.6859 159.2275 -90.5041 90.6578 150.8396 -27.9986 28.7971 -150.0411 -80.9585 98.9071 42.9376 -137.1968 157.2836 -22.8508 -179.4234 0.733 0.7118 -179.1318 179.4746 -0.7438 -0.6595 179.1222 -0.2949 179.8346 179.5555 -0.3151 -179.9401 0.2166 0.2162 -179.6271 -0.1776 179.8849 179.6913 -0.2462 0.1996 -179.7922 -179.6697 0.3385 0.1772 -179.7805 -179.609 0.4333 0.0051 -179.9978 179.8475 -0.1554 0.2464 -179.7969 -179.8175 0.1392 -47.6672 -167.9067 72.3335 64.3151 -55.9245 -175.6843 -171.94 67.8205 -51.9393 -69.8624 48.2386 168.6522 49.9779 168.0788 -71.5075 175.4115 -66.4876 53.9261 0.0242 -179.9672 -179.9842 0.0244 -0.1282 179.8634 179.8746 -0.1338 -45.5669 73.2518 -166.6071 -166.416 -47.5973 72.5439 66.2728 -174.9085 -54.7673</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">269</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</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">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 20910 NPrTT= 104795 LenC2= 18222 LenP2D= 55176.</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= 308 RedAO= T EigKep= 3.88D-04 NBF= 308</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308</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 16 out of a maximum of 269</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="144">0.00243 0.00320 0.00405 0.00508 0.00559 0.00591 0.00671 0.00821 0.00899 0.00928 0.01241 0.01439 0.01698 0.01705 0.01823 0.01937 0.01970 0.01979 0.01993 0.02027 0.02098 0.02103 0.02134 0.02163 0.02249 0.02271 0.02334 0.02855 0.04070 0.04298 0.04791 0.05157 0.05282 0.05399 0.05476 0.05534 0.05625 0.05662 0.05687 0.05702 0.05714 0.05767 0.05832 0.05867 0.06090 0.06154 0.07080 0.09058 0.09675 0.10959 0.11625 0.11780 0.13134 0.13375 0.13647 0.13784 0.13936 0.15577 0.15828 0.15872 0.15965 0.15993 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16011 0.16028 0.16049 0.16071 0.16135 0.16975 0.18581 0.19777 0.21384 0.21629 0.22006 0.22041 0.22107 0.22127 0.22273 0.22378 0.22701 0.23127 0.23593 0.24559 0.24924 0.24962 0.25201 0.26515 0.27156 0.28013 0.29937 0.30670 0.30835 0.31100 0.31199 0.31587 0.32237 0.32514 0.32581 0.32771 0.32999 0.33111 0.33169 0.33281 0.33345 0.33543 0.33703 0.33820 0.33934 0.34037 0.34074 0.34198 0.34208 0.34448 0.34622 0.34777 0.34912 0.34955 0.34984 0.34987 0.35064 0.35615 0.36991 0.37251 0.37492 0.38348 0.38829 0.38954 0.39772 0.41057 0.41232 0.42377 0.43017 0.48194 0.48572 0.48661 0.49811 0.50097 0.65834 0.99964</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.31475198D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00175332 0.00000162 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000105 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="259">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000062 0.000008 0.009832 0.001754</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">-7.664477e-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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 1 1 2 3 5 5 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 3 4 7 17 18 11 22 11 8 11 26 9 27 28 10 13 12 14 15 19 16 29 20 30 16 31 32 23 33 34 24 35 36 21 37 21 38 39 25 40 41 42 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.7517 1.7361 1.5879 1.9067 1.4966 1.496 1.3944 1.5001 1.25 1.5548 1.5228 1.1032 1.5225 1.105 1.1028 1.4474 1.401 1.4514 1.438 1.4342 1.4345 1.4294 1.0958 1.3977 1.096 1.3947 1.0967 1.0954 1.5302 1.1033 1.1065 1.5262 1.1064 1.106 1.3959 1.0968 1.4302 1.0958 1.0956 1.5306 1.1039 1.1015 1.1043 1.1066 1.1033 1.1031 1.1035 1.1061 1.1036 1.1025 1.1058</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">2 2 2 3 3 4 1 1 11 1 1 1 8 8 11 7 7 7 9 9 27 8 8 10 9 9 12 5 5 6 10 10 15 9 9 16 10 10 20 12 12 16 13 13 15 2 2 2 23 23 33 3 3 3 24 24 35 12 12 21 14 14 21 19 19 20 5 5 5 25 25 40 17 17 17 42 42 43 18 18 18 45 45 46 22 22 22 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 1 1 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">3 4 7 4 7 7 17 18 22 8 11 26 11 26 26 9 27 28 27 28 28 10 13 13 12 14 14 6 7 7 15 19 19 16 29 29 20 30 30 16 31 31 15 32 32 23 33 34 33 34 34 24 35 36 35 36 36 21 37 37 21 38 38 20 39 39 25 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">105.0168 115.5265 97.0034 111.0517 109.0064 117.8093 118.1036 120.4096 116.3468 108.9295 111.191 104.1 111.9321 111.7765 108.6541 111.5031 109.0128 107.872 110.5417 110.3535 107.43 120.8591 119.7225 119.4174 119.0009 122.7351 118.2639 124.0184 110.169 125.8082 119.5552 119.3867 121.058 121.4199 119.0264 119.5508 120.952 120.0446 119.0028 120.4362 118.9263 120.6375 120.1703 119.4245 120.4052 110.9173 103.6505 109.6393 112.0824 111.1241 109.1601 105.8994 109.04 108.697 111.8718 111.5855 109.612 120.9558 118.6294 120.4147 120.606 119.8503 119.5436 119.8354 120.3786 119.7858 110.5797 108.1741 103.421 111.5959 112.4569 110.239 110.7428 109.8664 110.5377 108.1078 109.2174 108.2993 110.7515 110.5917 109.962 108.2678 108.6688 108.5351 111.0292 110.956 109.543 108.5825 108.3958 108.2535</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="117">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">3 4 7 2 4 7 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 22 22 11 11 11 1 1 1 11 11 11 26 26 26 1 1 8 8 26 26 7 7 27 27 28 28 8 8 13 13 8 8 10 10 9 9 14 14 9 9 12 12 10 10 19 19 10 10 15 15 9 9 29 29 10 10 30 30 12 12 31 31 2 2 2 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 12 12 37 37 14 14 38 38 5 5 5 40 40 40 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 17 17 17 18 18 18 11 11 22 22 22 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 16 16 16 16 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">17 17 17 18 18 18 8 11 26 8 11 26 8 11 26 23 33 34 24 35 36 6 7 25 40 41 9 27 28 9 27 28 9 27 28 5 6 5 6 5 6 10 13 10 13 10 13 12 14 12 14 16 29 16 29 15 19 15 19 20 30 20 30 16 31 16 31 21 37 21 37 15 32 15 32 21 38 21 38 13 32 13 32 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 20 39 20 39 19 39 19 39 48 49 50 48 49 50 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">-93.6782 29.0223 154.4409 -43.2178 -168.7618 59.8392 -74.6109 161.5778 44.7642 176.8219 53.0106 -63.803 49.1448 -74.6666 168.5199 -89.3191 150.2177 33.7767 172.1266 51.5911 -67.858 -4.1675 176.5552 -83.8077 38.6754 155.5898 161.41 39.0895 -77.2698 -75.2196 162.4599 46.1006 46.932 -75.3885 168.2523 -86.9629 93.7758 150.9518 -28.3096 27.0317 -152.2297 -76.4253 103.1944 45.0112 -135.3691 163.709 -16.6713 179.472 -0.6382 -0.1488 179.741 -179.524 -0.1466 0.1011 179.4786 0.0821 179.9413 -179.8126 0.0466 -179.9467 -0.2231 -0.0562 179.6674 0.0351 179.9516 -179.8217 0.0948 0.0556 -179.8615 179.9127 -0.0045 0.0174 -179.9765 -179.3568 0.6493 -0.0353 179.8668 -179.7617 0.1403 -0.0861 179.9078 179.9989 -0.0073 -55.089 -174.4443 66.0918 60.2334 -59.1219 -178.5858 -177.3243 63.3204 -56.1435 -60.2987 59.7302 179.5817 58.3775 178.4065 -61.7421 -178.4076 -58.3787 61.4728 -0.1481 -179.9749 179.7676 -0.0592 0.1387 179.9665 -179.7637 0.0642 -55.8744 64.978 -175.5594 -176.3352 -55.4829 63.9797 59.1791 -179.9686</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="P"
                                 id="a1"
                                 x3="-2.245886"
                                 y3="-0.28774"
                                 z3="0.24819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.757112"
                                 y3="-1.686958"
                                 z3="-0.507433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.17971"
                                 y3="0.442927"
                                 z3="-0.88515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.949555"
                                 y3="-0.409904"
                                 z3="1.534939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.760445"
                                 y3="2.554811"
                                 z3="-0.907479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.67108"
                                 y3="2.700432"
                                 z3="1.349576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.541648"
                                 y3="0.528526"
                                 z3="0.227465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.251534"
                                 y3="-0.083495"
                                 z3="1.388541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.732901"
                                 y3="-0.013181"
                                 z3="1.111071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.361515"
                                 y3="-0.990855"
                                 z3="0.261232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.665984"
                                 y3="2.008931"
                                 z3="0.361126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.760639"
                                 y3="-0.897574"
                                 z3="0.034444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.481424"
                                 y3="0.995728"
                                 z3="1.674632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.635702"
                                 y3="-2.052737"
                                 z3="-0.368729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.510127"
                                 y3="0.159098"
                                 z3="0.643407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.882652"
                                 y3="1.081755"
                                 z3="1.440339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.609846"
                                 y3="-2.853198"
                                 z3="-0.351093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.659513"
                                 y3="0.528765"
                                 z3="-2.247965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.404965"
                                 y3="-1.862576"
                                 z3="-0.804888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.277049"
                                 y3="-2.963505"
                                 z3="-1.170458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.681505"
                                 y3="-2.869426"
                                 z3="-1.391702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.049288"
                                 y3="3.985665"
                                 z3="-1.014343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.490425"
                                 y3="-3.445194"
                                 z3="1.039594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.907065"
                                 y3="0.669333"
                                 z3="-3.09917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.513566"
                                 y3="4.224308"
                                 z3="-0.712804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.042574"
                                 y3="0.272604"
                                 z3="-0.749949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.031721"
                                 y3="-1.143463"
                                 z3="1.582241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.009862"
                                 y3="0.45198"
                                 z3="2.339971">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.011601"
                                 y3="1.749753"
                                 z3="2.308645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.556894"
                                 y3="-2.132757"
                                 z3="-0.207657">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.581606"
                                 y3="0.213405"
                                 z3="0.459703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.440557"
                                 y3="1.892613"
                                 z3="1.907064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.185719"
                                 y3="-3.524347"
                                 z3="-1.126807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.652583"
                                 y3="-2.598557"
                                 z3="-0.618333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.078188"
                                 y3="-0.375296"
                                 z3="-2.509559">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.017991"
                                 y3="1.43614"
                                 z3="-2.28787">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.47863"
                                 y3="-1.778573"
                                 z3="-0.965512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.72477"
                                 y3="-3.770273"
                                 z3="-1.648945">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.163292"
                                 y3="-3.607396"
                                 z3="-2.030631">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.37557"
                                 y3="4.531561"
                                 z3="-0.330006">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.778576"
                                 y3="4.175909"
                                 z3="-2.068233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.442222"
                                 y3="-3.560079"
                                 z3="1.344128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.9603"
                                 y3="-4.434392"
                                 z3="1.092426">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.978362"
                                 y3="-2.817569"
                                 z3="1.807046">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.491861"
                                 y3="-0.259022"
                                 z3="-3.117642">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.571488"
                                 y3="1.444004"
                                 z3="-2.686703">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.663198"
                                 y3="0.943956"
                                 z3="-4.131052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.157386"
                                 y3="3.501646"
                                 z3="-1.23388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.72399"
                                 y3="4.111813"
                                 z3="0.362481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.829574"
                                 y3="5.231504"
                                 z3="-1.005872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                        </bondArray>
                        <formula concise="C19H25O5P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">339.17406099999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H25O5P/c1-4-22-19(20)18(25(21,23-5-2)24-6-3)14-16-12-9-11-15-10-7-8-13-17(15)16/h7-13,18H,4-6,14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,22,17,18,21,20,16,19,15,13,14,8,12,9,10,7,11,6,4,5,2,3,1/E:(2,3)(5,6)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.3,20.1,21.1,25.4/rA:50P4OOO1OO1CCC3C3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s8;s9;s5s6s7;s10;s9;s10;s12;s13s15;s2;s3;s12;s14;s19s20;s5;s17;s18;s22;s7;s8;s8;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2662732 0.1575879 0.1231303</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                                 y3="5.476865"
                                 z3="-1.036302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                        </bondArray>
                        <formula concise="C19H25O5P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">339.17406099999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H25O5P/c1-4-22-19(20)18(25(21,23-5-2)24-6-3)14-16-12-9-11-15-10-7-8-13-17(15)16/h7-13,18H,4-6,14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,22,17,18,21,20,16,19,15,13,14,8,12,9,10,7,11,6,4,5,2,3,1/E:(2,3)(5,6)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.3,20.1,21.1,25.4/rA:50P4OOO1OO1CCC3C3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s8;s9;s5s6s7;s10;s9;s10;s12;s13s15;s2;s3;s12;s14;s19s20;s5;s17;s18;s22;s7;s8;s8;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 1.751669 0.000000 1.736148 2.767398 0.000000 1.587925 2.826149 2.741589 0.000000 3.446503 4.566424 3.259990 4.509641 0.000000 3.617848 5.031078 4.218967 3.930810 2.336078 0.000000 1.906685 2.741940 2.967457 2.996991 2.393254 2.471599 0.000000 2.824207 3.273728 4.305543 3.371572 3.711161 2.927425 1.554774 0.000000 4.190790 4.395971 5.490904 4.888121 4.131667 3.493347 2.543735 1.522475 0.000000 4.822838 4.537811 6.008895 5.770899 4.777003 4.719620 3.290668 2.583281 1.447363 0.000000 2.837866 4.105537 3.322914 3.627795 1.394433 1.249999 1.522803 2.550470 3.189366 4.153940 0.000000 6.229048 5.946844 7.319079 7.181883 5.673941 5.643503 4.587132 3.903093 2.497708 1.451443 5.193052 0.000000 5.205171 5.682400 6.425945 5.705111 4.543056 3.446664 3.484749 2.528964 1.400968 2.459565 3.577747 2.839593 0.000000 4.508676 3.735859 5.622468 5.610360 5.082159 5.423041 3.410967 3.007507 2.532537 1.438019 4.611914 2.480183 3.793521 0.000000 6.941639 6.955112 8.034637 7.742023 5.965866 5.583420 5.158671 4.382785 2.860673 2.493472 5.419660 1.434241 2.447868 3.792873 0.000000 6.515062 6.846251 7.651011 7.113341 5.471087 4.623880 4.717302 3.857097 2.468562 2.857319 4.735839 2.455343 1.429406 4.294424 1.394657 0.000000 2.788905 1.496597 3.645058 3.217661 5.974796 6.267092 4.130780 4.415139 5.595146 5.705867 5.459088 7.103773 6.876964 4.787087 8.155073 8.059358 0.000000 2.807387 3.167279 1.495963 4.122854 3.344594 4.986795 3.503755 4.954113 5.857943 6.066818 3.880113 7.251994 6.864372 5.517774 8.085832 7.918762 4.141109 0.000000 7.120456 6.548542 8.108262 8.195333 6.641095 6.929982 5.619547 5.074743 3.806810 2.491521 6.339935 1.434459 4.273997 2.836334 2.497504 3.769628 7.614986 7.831586 0.000000 5.674816 4.647820 6.618383 6.853106 6.127543 6.725426 4.696549 4.405234 3.805133 2.467608 5.853425 2.845325 4.926722 1.397735 4.279549 5.125338 5.536454 6.268434 2.445519 0.000000 6.895938 6.017701 7.812948 8.062595 6.841028 7.394151 5.670361 5.279776 4.312425 2.865504 6.621961 2.462961 5.126527 2.456571 3.774938 4.918246 6.954074 7.408491 1.395907 1.430213 0.000000 4.717623 5.994805 4.277824 5.546237 1.500106 2.777993 3.790770 4.966570 5.272682 6.005615 2.459971 6.720262 5.360497 6.470369 6.768575 6.145246 7.352497 4.361953 7.717410 7.480942 8.057825 0.000000 3.550195 2.493310 4.818639 3.506569 6.784409 6.602381 4.619608 4.377825 5.514688 5.686182 5.997748 7.049742 6.725961 4.885700 8.034569 7.897258 1.530215 5.502810 7.607665 5.676250 7.028279 8.169147 0.000000 4.068218 4.526669 2.412058 5.111890 4.266702 5.997299 4.906340 6.391607 7.314441 7.555735 5.008101 8.694730 8.239957 7.016869 9.483468 9.282710 5.243924 1.526174 9.243803 7.695490 8.803024 4.882612 6.676994 0.000000 4.839332 6.318885 4.074365 5.391769 2.491462 3.342233 4.476479 5.723084 6.339406 7.186411 3.207517 8.048945 6.481248 7.535301 8.136025 7.417921 7.503874 4.386087 9.075446 8.604954 9.326877 1.530636 8.386391 4.533482 0.000000 2.424298 2.689486 3.130629 3.816706 2.433366 3.285045 1.103155 2.215148 2.726738 2.978249 2.147212 4.207410 3.813019 2.840687 4.982343 4.825181 4.180401 3.171267 5.034319 3.958943 4.941056 3.922881 4.851750 4.639535 4.784867 0.000000 2.799467 2.744988 4.445410 3.248913 4.546204 3.930383 2.181253 1.105037 2.172487 2.798745 3.474096 4.195791 3.335860 2.793692 4.895726 4.560109 3.649138 5.102537 5.186951 4.126429 5.167190 5.891180 3.396559 6.571033 6.551164 2.646148 0.000000 3.135146 3.948594 4.623469 3.187104 4.018020 2.567479 2.164701 1.102815 2.168429 3.477523 2.665029 4.656203 2.627258 4.064848 4.863249 4.049959 4.932148 5.515216 5.933252 5.458766 6.266705 5.062503 4.746819 6.851123 5.655744 3.091593 1.779713 0.000000 5.194112 5.960832 6.398667 5.443567 4.525335 2.913143 3.614787 2.712032 2.157106 3.451318 3.413849 3.935272 1.095755 4.683914 3.434207 2.188342 7.109350 7.026943 5.369700 5.906184 6.198490 5.163215 6.929118 8.324104 6.123210 4.203231 3.609681 2.360419 0.000000 3.607882 2.666177 4.780241 4.706947 4.824994 5.177430 2.894781 2.653878 2.782446 2.201672 4.299212 3.480057 4.172267 1.096014 4.688318 4.958885 3.694935 4.784206 3.932088 2.154167 3.443157 6.293806 3.875945 6.295294 7.177094 2.408549 2.198072 3.716377 4.882937 0.000000 8.016120 7.989087 9.059503 8.837328 6.858318 6.542826 6.218550 5.479428 3.957320 3.482078 6.409573 2.186605 3.447981 4.664365 1.096655 2.169460 9.181972 9.033774 2.718064 4.907863 4.109277 7.554763 9.052949 10.403003 8.973589 5.984827 5.973255 5.938482 4.346563 5.634933 0.000000 7.344492 7.818613 8.441664 7.830108 6.071366 5.019436 5.552798 4.715362 3.449552 3.952532 5.347416 3.452101 2.186661 5.389787 2.165937 1.095380 9.029253 8.764067 4.660277 6.196022 5.895364 6.526799 8.833485 10.072638 7.774460 5.748751 5.474874 4.714803 2.507984 6.037220 2.507903 0.000000 3.616641 2.058281 4.196445 4.267322 6.502398 7.075417 4.791791 5.141961 6.149274 6.013811 6.153776 7.331614 7.498472 4.891881 8.505492 8.576955 1.103330 4.331182 7.642822 5.376444 6.804891 7.906919 2.197344 5.358144 8.123535 4.602496 4.363753 5.798828 7.852543 3.851818 9.480464 9.596094 0.000000 2.837668 2.139487 3.354132 2.963543 6.130343 6.413870 4.530291 4.992126 6.307577 6.577033 5.667665 8.002235 7.512783 5.753585 8.980993 8.771209 1.106536 4.034769 8.589266 6.560900 7.973552 7.392569 2.187791 4.892718 7.315850 4.704608 4.351051 5.348977 7.615387 4.658237 10.031938 9.693000 1.800879 0.000000 2.978930 2.684009 2.131178 4.352853 4.115307 5.658491 3.767622 5.044352 5.911741 5.911088 4.500680 7.111423 7.068033 5.120995 8.103943 8.086033 3.513996 1.106396 7.539572 5.718003 6.938822 5.286985 4.953620 2.193490 5.448741 3.272484 4.979913 5.740756 7.355968 4.325745 9.042245 9.013861 3.473242 3.552827 0.000000 3.099377 3.551302 2.126482 4.535342 2.524889 4.487590 3.140064 4.649892 5.323064 5.494308 3.313796 6.558855 6.237244 5.099453 7.320570 7.182232 4.775917 1.106004 7.149048 5.843433 6.842768 3.566902 6.018267 2.189616 3.901873 2.638418 4.984943 5.269253 6.454070 4.549870 8.221640 7.999583 4.976627 4.850261 1.807985 0.000000 8.169311 7.640894 9.123982 9.232302 7.446961 7.711891 6.601271 6.040380 4.678539 3.478810 7.196133 2.183673 4.901021 3.933138 2.712992 4.102174 8.710292 8.809329 1.096828 3.445437 2.168366 8.406842 8.679393 10.187485 9.824746 6.027126 6.210489 6.832399 5.978166 5.028910 2.470970 4.808535 8.722631 9.686008 8.545451 8.070918 0.000000 5.839054 4.550888 6.670148 7.045561 6.635448 7.403656 5.182223 5.040366 4.692452 3.459118 6.441431 3.941085 5.905985 2.163126 5.375317 6.197226 5.238230 6.213372 3.433084 1.095793 2.189022 8.034902 5.467830 7.574209 9.059600 4.391402 4.603676 6.109901 6.836425 2.474570 5.985159 7.275147 4.872630 6.276921 5.498365 5.928765 4.345442 0.000000 7.814931 6.811568 8.648028 9.019173 7.763711 8.449151 6.677670 6.347011 5.408001 3.961013 7.637240 3.457781 6.196236 3.442985 4.662010 5.893152 7.653434 8.124737 2.166946 2.191475 1.095581 8.960488 7.752595 9.459623 10.237395 5.885735 6.180013 7.346447 7.275586 4.336928 4.811174 6.819953 7.371887 8.689136 7.575998 7.578155 2.505230 2.514774 0.000000 5.222907 6.540483 5.079023 5.894173 2.121810 2.459409 4.052346 4.940397 5.070877 5.932547 2.585136 6.517422 4.874101 6.628329 6.338941 5.568350 7.912179 5.312301 7.619596 7.689166 8.142187 1.103947 8.562192 5.938635 2.192121 4.319466 5.967044 4.891914 4.558687 6.565157 7.077617 5.795692 8.535169 8.010605 6.183843 4.512244 8.232819 8.364471 9.085192 0.000000 5.402740 6.481170 4.800223 6.408392 2.056851 3.766760 4.431302 5.656120 5.789601 6.304174 3.284279 6.880028 5.911048 6.703134 6.968138 6.518258 7.873942 4.539447 7.726879 7.552680 8.032933 1.101490 8.791236 4.932388 2.200949 4.301984 6.550072 5.902746 5.865123 6.617093 7.659604 6.910757 8.302487 7.959016 5.421069 3.616605 8.348948 8.075115 8.850899 1.809224 0.000000 3.962451 2.720038 5.348584 4.150824 6.873543 6.690530 4.597949 4.124304 5.015530 4.993447 6.064007 6.275201 6.260190 4.136673 7.316164 7.310050 2.181312 5.876308 6.739278 4.830029 6.134348 8.313368 1.104334 7.177330 8.722310 4.709605 3.049028 4.632673 6.603237 3.232217 8.289289 8.279984 2.553612 3.105574 5.267188 6.229865 7.789195 4.640668 6.832781 8.639342 8.882440 0.000000 4.517466 3.448169 5.631233 4.317360 7.828988 7.649848 5.710662 5.465878 6.582079 6.703463 7.066708 8.029146 7.779333 5.839518 9.039393 8.931527 2.171841 6.294470 8.506201 6.498479 7.845205 9.197097 1.106565 7.342585 9.334016 5.925816 4.467190 5.781726 7.970115 4.855493 10.036619 9.861964 2.534457 2.548932 5.678893 6.912465 9.563419 6.170842 8.488335 9.617970 9.816741 1.789877 0.000000 3.300583 2.803792 4.729554 2.831552 6.560660 6.039907 4.374525 4.002183 5.272023 5.714595 5.617936 7.101404 6.343357 5.171891 7.923270 7.601031 2.177902 5.668667 7.843129 6.156469 7.447895 7.862801 1.103253 6.835062 8.005789 4.851032 3.101695 4.125945 6.387026 4.203122 8.972918 8.457244 3.108536 2.511700 5.321423 6.145827 8.901993 6.123572 8.269713 8.165155 8.596069 1.799660 1.791168 0.000000 4.277480 4.631041 2.660341 5.094029 5.148396 6.635994 5.471429 6.866852 7.928515 8.194934 5.707241 9.413738 8.912138 7.562904 10.252002 10.030079 5.037702 2.176898 9.959329 8.243377 9.441336 5.797772 6.489255 1.103054 5.293881 5.304117 6.910737 7.273531 8.959615 6.733546 11.207721 10.841203 5.129167 4.497736 2.536265 3.105314 10.943617 8.028871 10.084764 6.821868 5.948384 7.120589 7.016178 6.669511 0.000000 4.356117 5.171461 2.653352 5.244124 4.003560 5.676868 5.058659 6.579335 7.498274 7.896704 4.832011 9.002131 8.269687 7.542654 9.645417 9.318644 5.972677 2.175251 9.664580 8.324514 9.366333 4.304607 7.320425 1.103548 3.703049 4.936896 6.907939 6.905184 8.237206 6.872314 10.558124 10.016982 6.231003 5.565282 3.107153 2.529567 10.575662 8.321322 10.081276 5.368371 4.386417 7.846181 8.032002 7.331646 1.788205 0.000000 4.939867 5.162899 3.390450 6.111163 4.775746 6.744399 5.573184 7.065109 7.834302 7.907347 5.687396 8.941877 8.777186 7.298259 9.780662 9.707958 5.895341 2.169176 9.348417 7.803868 8.838240 5.331704 7.373361 1.106111 5.131925 5.116216 7.245446 7.628901 8.959102 6.665510 10.635600 10.515640 5.830384 5.647691 2.547161 2.540977 10.244045 7.616240 9.394887 6.417873 5.154377 7.785659 8.020363 7.646020 1.794801 1.793699 0.000000 4.633656 6.002791 3.514702 5.297459 2.726177 4.020189 4.598458 6.001461 6.731686 7.452053 3.602695 8.397852 7.076894 7.593984 8.656704 8.057109 7.110282 3.658817 9.321680 8.591965 9.412556 2.184715 8.147206 3.548708 1.103562 4.777411 6.700478 6.056172 6.818176 7.137825 9.520856 8.522324 7.644775 6.842950 4.758578 3.317292 10.123205 8.919718 10.271738 3.109281 2.555989 8.552536 9.039456 7.866473 4.300485 2.643348 4.137406 0.000000 4.481585 6.116647 3.942159 4.731081 2.796898 2.872789 4.277516 5.374077 6.152361 7.163113 3.018551 8.117106 6.257611 7.554952 8.167302 7.320752 7.206726 4.619290 9.243987 8.734329 9.520917 2.182977 7.955627 4.881381 1.102484 4.825884 6.177446 5.122391 5.756827 7.123840 9.062638 7.652205 7.946181 6.960938 5.648419 4.302779 10.033920 9.206948 10.487192 2.520058 3.113621 8.351302 8.880430 7.452789 5.482085 4.097940 5.653560 1.791297 0.000000 5.937525 7.423004 5.124203 6.416932 3.445416 4.150147 5.530053 6.717922 7.238378 8.095095 4.185935 8.855639 7.238402 8.519926 8.828291 8.073139 8.599121 5.364356 9.882286 9.562449 10.204438 2.167496 9.481364 5.324754 1.105804 5.820227 7.590445 6.594671 6.826515 8.219792 9.596838 8.315611 9.211831 8.380662 6.442813 4.861902 10.564868 10.046335 11.099665 2.553954 2.542852 9.821968 10.422054 9.076937 6.077966 4.389467 5.826194 1.791889 1.789410 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2477961 0.1490435 0.1193702</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= 296 296 297 297 298 MxSgAt= 50 MxSgA2= 50.</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 20910 NPrTT= 104795 LenC2= 18054 LenP2D= 54265.</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= 308 RedAO= T EigKep= 4.07D-04 NBF= 308</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308</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= 298 298 299 299 299 MxSgAt= 50 MxSgA2= 50.</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">-1454.17110649008</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.02147452961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.149631960465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.50569301584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.484218486227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.68146026721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.175767251375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.83630524937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.154844982159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.84863109382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012325844442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.85230857235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003677478531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.85318137530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000872802955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.85320403601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022660711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.85304974094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000154295074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.85305448330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004742358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.85305248832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001994975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.85305905578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006567462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.85305921079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.85305922750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.85305922791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.85305922804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.85305922795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000086</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">-1454.85305923</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.450017509389e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.488660687759e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.044682671587e+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=      306938 IEndB=      306938 NGot=   939524096 MDV=   939328971</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939328971 LenY=   939233666</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">4.79303858e-01 -2.14847740e-01 -1.78732299e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">15 8 8 8 8 8 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">0.074656383 0.028070132 -0.065212156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015936894 -0.016213288 -0.010458944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023713813 0.015353077 -0.014729878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.060003303 -0.010587376 0.113297432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003690653 -0.012219421 -0.013297604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000265067 0.030113976 0.061714250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005543644 -0.014898794 -0.003355701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001993202 -0.007237108 0.020576403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009881181 -0.008507074 -0.000619208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011119304 0.000393468 0.002461688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004193538 -0.017292937 -0.049062887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017385249 0.001260691 -0.003462392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009580732 0.011322508 0.006278141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013108560 0.009866438 0.010900844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006824081 -0.010954403 -0.009227528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003712970 0.013543170 0.009622290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001070610 -0.020882242 -0.012961975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003760103 0.012885588 -0.017461064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007554310 0.012077374 0.007495373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006212294 -0.011531477 -0.009710825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006017572 -0.013463478 -0.008709580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006277499 0.005252914 -0.007026272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005365305 -0.001772746 0.013911043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004765619 0.001089230 -0.005447670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010197268 0.002523576 0.006547654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012346411 0.003959282 0.010678786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001611056 0.004993379 -0.003976849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000676556 -0.001451971 -0.009213705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003068541 0.000574304 0.002023248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000725142 -0.000317713 -0.001330043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005406113 0.000282680 -0.000865027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003244349 0.002797177 0.001401718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007057615 -0.002828181 0.003550313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001527379 -0.000970264 0.000671540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000497353 0.000905634 0.000399077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001298760 -0.007294096 -0.003674563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005203409 0.000346055 -0.000793030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003388493 -0.003345728 -0.001682782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003106027 -0.002874565 -0.002781515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001186503 0.002490382 -0.001092705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001570174 0.006417826 0.002259081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005561884 -0.001374376 -0.001998338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002403406 -0.006170782 -0.002330482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000109684 0.001338967 -0.003144412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000858745 -0.004891889 0.000028018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000984072 0.003323819 0.001221546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002185730 0.001111278 -0.006538862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000355517 -0.001652749 -0.004097547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001288528 0.000353555 0.001512166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000185756 0.006086177 -0.002287069</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.113297432</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016852273</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.89472716276</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.89490977236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000182609595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.89490835530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001417057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.89488582615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000022529152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.89488936264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003536488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.89488596467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003397970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.89489114578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005181118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.89489133345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000187662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.89489133638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.89489133679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.89489133688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.89489133689</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">-1454.89489134</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.448284304182e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.357716984730e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.980516575215e+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=      306938 IEndB=      306938 NGot=   939524096 MDV=   939328971</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939328971 LenY=   939233666</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">
                  <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="308">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="308">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="308">-76.490254 -18.815504 -18.791630 -18.787747 -18.771499 -18.741044 -10.042093 -9.962803 -9.960688 -9.956229 -9.950703 -9.918443 -9.918186 -9.917647 -9.916132 -9.908761 -9.908514 -9.908059 -9.906852 -9.906430 -9.905085 -9.903690 -9.896458 -9.895755 -9.891218 -6.461158 -4.678328 -4.677514 -4.675611 -1.016893 -0.959545 -0.940777 -0.923334 -0.874662 -0.797943 -0.758709 -0.741973 -0.711640 -0.699868 -0.690184 -0.686270 -0.671696 -0.658072 -0.617352 -0.596822 -0.573321 -0.566822 -0.561370 -0.554734 -0.527852 -0.523105 -0.495866 -0.476899 -0.461300 -0.460723 -0.455733 -0.448083 -0.440229 -0.432067 -0.423707 -0.415541 -0.410250 -0.406129 -0.393579 -0.389084 -0.381825 -0.375279 -0.372696 -0.370706 -0.366661 -0.362525 -0.357251 -0.352529 -0.346909 -0.346472 -0.342161 -0.340537 -0.332690 -0.329296 -0.327490 -0.324364 -0.318493 -0.302878 -0.301278 -0.294625 -0.294250 -0.289754 -0.281139 -0.265741 -0.257485 -0.252789 -0.246780 -0.239972 -0.235868 -0.232495 -0.223046 -0.194855 -0.076222 -0.069358 -0.042789 -0.031209 -0.008899 0.005004 0.033898 0.043070 0.045306 0.057462 0.067833 0.076652 0.084787 0.091109 0.092894 0.100634 0.107288 0.110016 0.113270 0.118415 0.123196 0.125393 0.129779 0.132512 0.135027 0.140152 0.144937 0.147505 0.150508 0.154302 0.158050 0.162569 0.167877 0.169984 0.176373 0.177798 0.182634 0.185819 0.189139 0.189392 0.190330 0.197864 0.202814 0.203921 0.211683 0.213772 0.220996 0.232612 0.237604 0.239005 0.245368 0.248050 0.249496 0.257047 0.262034 0.271595 0.273300 0.279709 0.284474 0.290150 0.297052 0.299078 0.305433 0.306704 0.311970 0.317333 0.321972 0.323398 0.333128 0.335953 0.344440 0.349146 0.354063 0.356843 0.364281 0.367093 0.373018 0.376199 0.383194 0.386392 0.389396 0.399502 0.401965 0.404772 0.411490 0.414969 0.416839 0.423987 0.429571 0.435021 0.441869 0.450322 0.452995 0.462051 0.471526 0.474774 0.495970 0.504184 0.509504 0.525220 0.529236 0.546520 0.558917 0.574610 0.579032 0.583082 0.597966 0.599628 0.615250 0.621773 0.637943 0.642127 0.661822 0.676993 0.685607 0.695650 0.720240 0.728525 0.741605 0.757693 0.773558 0.777966 0.797924 0.802855 0.806073 0.815625 0.825438 0.839717 0.849368 0.866334 0.876282 0.880622 0.887670 0.905157 0.924860 0.925774 0.931577 0.946719 0.954057 0.966944 0.968788 0.982058 0.993289 1.001872 1.007886 1.017618 1.021734 1.028041 1.049978 1.061708 1.069831 1.071300 1.085976 1.093541 1.099880 1.105480 1.111612 1.123979 1.126728 1.144738 1.162660 1.180735 1.193656 1.198612 1.211271 1.223933 1.238474 1.258692 1.266443 1.277978 1.290688 1.298064 1.339282 1.380178 1.447690 1.465420 1.497667 1.534342 1.599456 1.686263 1.753470 1.773721 4.694296 4.752142 4.801248 6.330703 22.302149 22.434493 22.469138 22.478040 22.483802 22.501302 22.569969 22.574891 22.608273 22.613936 22.621473 22.626638 22.640054 22.669654 22.680647 22.704918 22.729106 22.771865 22.799086 41.447789 41.503776 41.510080 41.541665 41.556894 166.706051</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="308">106.132710 29.115602 29.118139 29.117681 29.116696 29.118664 15.956345 15.959593 15.960704 15.960041 15.954055 15.953880 15.953787 15.953464 15.955827 15.955347 15.955251 15.954862 15.954646 15.955011 15.953784 15.954375 15.956659 15.956575 15.956759 15.606816 14.673107 14.670125 14.674993 2.485330 2.484771 2.813677 2.654254 2.817886 1.467891 1.501252 1.522960 1.556790 1.589062 1.566856 1.565741 1.640459 1.627007 1.572853 1.783531 1.575521 1.533570 1.470979 1.493544 1.695788 1.449080 1.714468 1.356293 1.229357 1.496712 1.460946 1.335041 1.225412 1.343406 1.130383 1.377897 1.466196 1.613391 1.437003 1.434223 1.523434 1.370837 1.440084 1.405016 1.410178 1.427630 1.418193 1.301884 1.223464 1.347853 1.199828 1.433820 1.316833 1.228608 1.368071 1.339157 1.573042 1.751060 1.824567 1.635498 1.498841 1.102485 1.876335 2.317601 1.758347 1.847958 1.906628 2.376767 2.273680 2.232754 1.178108 1.238566 1.983223 2.038378 1.431804 2.688709 1.665166 2.519917 2.154191 2.154188 1.636440 2.039783 1.213848 1.676727 1.485068 1.272396 1.242429 1.299064 1.499513 1.229017 1.288210 1.429364 1.356989 1.485998 1.410490 1.344695 1.357754 1.359225 1.221958 1.186609 1.142727 1.235050 1.311885 1.320660 1.167728 1.308064 1.186028 1.430327 1.156628 1.213748 1.319734 1.653336 1.399501 1.369607 1.282409 1.416383 1.490773 1.335579 1.108501 1.227388 1.276769 1.602716 1.126484 1.198535 1.386533 1.347098 1.449089 1.451545 1.347167 1.452920 1.650561 1.475509 1.549209 1.587904 1.583133 1.422581 1.652341 1.746420 1.679076 1.902011 2.040239 1.853509 1.856802 1.501173 1.763881 1.843918 2.045576 1.875609 1.798157 1.792796 1.722092 1.735992 1.592953 2.296588 1.770170 2.111458 2.090692 2.096683 1.882894 2.051263 2.117579 2.300213 2.152543 2.199309 2.109954 2.095624 2.350713 2.412277 2.050931 2.158674 1.835291 2.356896 2.216443 2.190758 1.753462 1.862522 2.397223 2.450338 2.249787 2.361145 2.226852 2.116636 2.535551 3.421624 2.327120 2.398354 2.542309 2.807757 2.559394 2.630716 2.672872 2.626631 2.481381 2.161610 2.537985 2.574513 2.536879 2.576260 2.657931 2.773858 2.801829 2.816274 2.702572 2.867037 2.746366 2.892332 2.913820 2.794360 2.815713 2.796006 2.986279 2.913611 2.858713 2.886290 2.967456 2.919951 2.909672 2.952120 2.858543 2.868265 2.855786 2.712674 2.678330 2.625635 2.680942 2.863896 2.787948 2.732266 2.760510 2.837824 2.720808 2.759396 2.852083 2.660844 2.947545 2.878526 2.934849 2.793280 2.989359 2.925760 2.793161 2.742129 2.857026 2.762977 2.853403 3.173159 2.946202 2.919410 3.064461 4.795142 4.930366 5.085549 5.385820 5.268065 11.503488 11.469282 11.506548 25.491212 57.409897 57.404042 57.405833 57.406367 57.405650 57.404281 57.408933 57.398665 57.381541 57.384459 57.404766 57.384132 57.406426 57.393419 57.394643 57.400599 57.400464 57.390656 57.378523 105.850809 105.848168 105.847524 105.842374 105.840057 431.542611</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.448284304182D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13253.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-17T14:21:58.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">P O O O O O 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="50">1.336976 -0.539431 -0.503420 -0.602127 -0.278291 -0.184299 -0.638157 -0.646015 0.452194 0.151503 0.299613 0.390655 -0.463589 -0.383919 -0.466867 -0.245208 -0.253300 -0.253021 -0.442999 -0.291013 -0.247407 -0.266935 -0.680583 -0.683281 -0.690659 0.349911 0.250316 0.283061 0.261159 0.288118 0.242858 0.230791 0.219224 0.224384 0.238171 0.262047 0.241668 0.229889 0.231431 0.236790 0.217877 0.224068 0.219815 0.282161 0.224470 0.235157 0.209307 0.241120 0.261126 0.224662</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="92">-18.74104 -10.04209 -9.96280 -9.96069 -9.95623 -9.95070 -9.91844 -9.91819 -9.91765 -9.91613 -9.90876 -9.90851 -9.90806 -9.90685 -9.90643 -9.90508 -9.90369 -9.89646 -9.89576 -9.89122 -6.46116 -4.67833 -4.67751 -4.67561 -1.01689 -0.95955 -0.94078 -0.92333 -0.87466 -0.79794 -0.75871 -0.74197 -0.71164 -0.69987 -0.69018 -0.68627 -0.67170 -0.65807 -0.61735 -0.59682 -0.57332 -0.56682 -0.56137 -0.55473 -0.52785 -0.52310 -0.49587 -0.47690 -0.46130 -0.46072 -0.45573 -0.44808 -0.44023 -0.43207 -0.42371 -0.41554 -0.41025 -0.40613 -0.39358 -0.38908 -0.38182 -0.37528 -0.37270 -0.37071 -0.36666 -0.36252 -0.35725 -0.35253 -0.34691 -0.34647 -0.34216 -0.34054 -0.33269 -0.32930 -0.32749 -0.32436 -0.31849 -0.30288 -0.30128 -0.29463 -0.29425 -0.28975 -0.28114 -0.26574 -0.25749 -0.25279 -0.24678 -0.23997 -0.23587 -0.23249 -0.22305 -0.19485</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="211">-0.07622 -0.06936 -0.04279 -0.03121 -0.00890 0.00500 0.03390 0.04307 0.04531 0.05746 0.06783 0.07665 0.08479 0.09111 0.09289 0.10063 0.10729 0.11002 0.11327 0.11842 0.12320 0.12539 0.12978 0.13251 0.13503 0.14015 0.14494 0.14750 0.15051 0.15430 0.15805 0.16257 0.16788 0.16998 0.17637 0.17780 0.18263 0.18582 0.18914 0.18939 0.19033 0.19786 0.20281 0.20392 0.21168 0.21377 0.22100 0.23261 0.23760 0.23900 0.24537 0.24805 0.24950 0.25705 0.26203 0.27160 0.27330 0.27971 0.28447 0.29015 0.29705 0.29908 0.30543 0.30670 0.31197 0.31733 0.32197 0.32340 0.33313 0.33595 0.34444 0.34915 0.35406 0.35684 0.36428 0.36709 0.37302 0.37620 0.38319 0.38639 0.38940 0.39950 0.40197 0.40477 0.41149 0.41497 0.41684 0.42399 0.42957 0.43502 0.44187 0.45032 0.45299 0.46205 0.47153 0.47477 0.49597 0.50418 0.50950 0.52522 0.52924 0.54652 0.55892 0.57461 0.57903 0.58308 0.59797 0.59963 0.61525 0.62177 0.63794 0.64213 0.66182 0.67699 0.68561 0.69565 0.72024 0.72852 0.74160 0.75769 0.77356 0.77797 0.79792 0.80286 0.80607 0.81562 0.82544 0.83972 0.84937 0.86633 0.87628 0.88062 0.88767 0.90516 0.92486 0.92577 0.93158 0.94672 0.95406 0.96694 0.96879 0.98206 0.99329 1.00187 1.00789 1.01762 1.02173 1.02804 1.04998 1.06171 1.06983 1.07130 1.08598 1.09354 1.09988 1.10548 1.11161 1.12398 1.12673 1.14474 1.16266 1.18074 1.19366 1.19861 1.21127 1.22393 1.23847 1.25869 1.26644 1.27798 1.29069 1.29806 1.33928 1.38018 1.44769 1.46542 1.49767 1.53434 1.59946 1.68626 1.75347 1.77372 4.69430 4.75214 4.80125 6.33070 22.30215 22.43449 22.46914 22.47804 22.48380 22.50130 22.56997 22.57489 22.60827 22.61394 22.62147 22.62664 22.64005 22.66965 22.68065 22.70492 22.72911 22.77187 22.79909 41.44779 41.50378 41.51008 41.54166 41.55689 166.70605</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="308">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="308">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="308">1   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="308">0.74231 1.22721 0.95558 1.02496 1.03620 0.31962 1.83077 1.82725 1.83024 0.16509 0.16644 0.16462 0.57510 0.52256 0.57106 0.29482 0.32687 0.12947 1.13244 0.85938 0.93543 0.96176 1.17028 0.97270 1.24876 0.45150 0.29201 0.51129 1.13248 0.85931 0.94012 0.96924 1.18003 1.24357 0.96157 0.47013 0.49079 0.25068 1.13273 0.85902 0.96662 1.01529 1.14136 1.18008 0.98894 0.45677 0.48910 0.37425 1.13242 0.85926 0.95086 0.90445 1.24868 1.04698 1.11549 0.47346 0.24527 0.29490 1.13254 0.85913 0.97715 0.85894 1.01515 1.23559 1.12374 0.37376 0.35395 0.29051 1.17429 0.81389 0.70316 0.81260 0.84400 0.86013 0.94258 0.16421 0.11525 0.24322 1.17423 0.81408 0.71532 0.74004 0.86037 0.93793 0.88505 0.06956 0.25874 0.14656 1.17438 0.81385 0.75238 0.40241 0.88753 0.85676 0.83789 -0.14835 -0.00348 0.00332 1.17435 0.81372 0.74901 0.50823 0.90667 0.85668 0.84188 -0.18392 0.06036 0.10465 1.17462 0.81385 0.80119 0.24066 0.73087 0.90353 0.80169 0.15433 0.03222 0.02491 1.17435 0.81380 0.75491 0.44667 0.90899 0.85705 0.83991 -0.30868 0.04593 0.06773 1.17439 0.81401 0.75322 0.56964 0.91510 0.85598 0.84123 0.10587 0.18246 0.23103 1.17436 0.81394 0.75014 0.57520 0.94403 0.84495 0.83009 0.19858 0.11599 0.15339 1.17438 0.81399 0.75181 0.57317 0.93119 0.84789 0.83434 0.18336 0.16368 0.18818 1.17440 0.81412 0.75354 0.52737 0.91174 0.85973 0.83732 0.02359 0.18216 0.16321 1.17447 0.81425 0.75131 0.59534 0.86190 0.77022 0.92993 0.13598 0.07959 0.12918 1.17445 0.81422 0.74889 0.61532 0.93325 0.96919 0.66791 0.12681 0.16228 0.01519 1.17438 0.81399 0.75233 0.56125 0.93117 0.85074 0.82928 0.18547 0.16503 0.17512 1.17441 0.81410 0.75325 0.53945 0.90888 0.85941 0.83674 0.01393 0.19147 0.18572 1.17441 0.81414 0.75372 0.53475 0.90952 0.85691 0.84015 0.02196 0.14696 0.19229 1.17445 0.81418 0.75180 0.60700 0.93464 0.65472 0.98147 0.10105 0.05956 0.18314 1.17423 0.81440 0.72822 0.67586 0.91960 0.91610 0.88213 0.20359 0.19857 0.14078 1.17423 0.81434 0.72709 0.68097 0.89088 0.92264 0.90161 0.15942 0.21695 0.17423 1.17422 0.81439 0.72744 0.68103 0.85890 0.91925 0.94196 0.10942 0.19468 0.23761 0.50333 0.14828 0.51056 0.23838 0.50801 0.20727 0.51427 0.22633 0.51463 0.20933 0.51580 0.24506 0.51599 0.25579 0.51555 0.26217 0.51344 0.25742 0.51388 0.25985 0.51333 0.25153 0.51593 0.24639 0.51642 0.25658 0.51612 0.25570 0.51020 0.25048 0.51602 0.26068 0.50862 0.27020 0.50662 0.27944 0.50619 0.23399 0.50837 0.25792 0.50897 0.26336 0.50689 0.28591 0.50899 0.26376 0.50759 0.23382 0.50672 0.27572</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">P O O O O O 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="50">1.289848 -0.535570 -0.497907 -0.604149 -0.271771 -0.220448 -0.673334 -0.601889 0.423316 0.168386 0.322116 0.399335 -0.442931 -0.400663 -0.462005 -0.247181 -0.242154 -0.227506 -0.438783 -0.277358 -0.244798 -0.262017 -0.653483 -0.662351 -0.658911 0.348384 0.251055 0.284724 0.259402 0.276041 0.239144 0.228226 0.222278 0.229143 0.226269 0.235138 0.237687 0.227004 0.228177 0.239317 0.223299 0.221182 0.213937 0.259818 0.233715 0.227670 0.207201 0.227250 0.258582 0.217562</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">6.14527561e-01 -2.36452666e-01 -1.90846833e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.5620 -0.6010 -4.8508</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1314</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-155.5569 -136.5474 -155.5323</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.5783 12.4117 -2.7299</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.3447 12.6648 -6.3201 6.5783 12.4117 -2.7299</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">147.9141 36.5600 18.7422 -26.7515 -11.7599 -37.3332 14.3898 4.5382 -19.9366 32.1350</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6888.7089 -3793.1393 -1860.4054 531.6630 -323.0548 456.9596 6.0008 -325.0765 84.0688 -1766.7330 -1513.3209 -972.1692 117.0940 -157.3699 139.1442</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1454.8948913</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.923E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.549E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.717132,9.415991,-4.698859,4.8908093,9.2277731,-2.0295994</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H25O5P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6145276 -0.2364527 -1.9084683</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="-2.37499803"
                        y3="-0.31750082"
                        z3="0.25966193">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000049316 -0.000004730 0.000082696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000012937 0.000003303 -0.000048509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000041880 0.000036806 0.000003125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000031163 -0.000012249 -0.000053500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000011054 0.000034999 -0.000027514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000004701 0.000026260 0.000026244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000023208 0.000005596 0.000001874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000022610 0.000009628 0.000010931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000016694 -0.000013717 -0.000007498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000202 0.000002668 -0.000001094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000017589 -0.000044727 0.000002256</array>
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                     <property dictRef="cc:force">
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               <formula convention="iupac:inchi"
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               </parameter>
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                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
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               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
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               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000270093</scalar>
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                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
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               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
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               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
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               <parameter dictRef="cc:frameworkgroup">
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               <parameter dictRef="cc:method">
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               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
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               <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>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
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            </parameterList>
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                        z3="0.80175"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.82223"
                        y3="1.08446"
                        z3="1.70014"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.88244"
                        y3="-3.04615"
                        z3="-0.01418"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.89446"
                        y3="0.32137"
                        z3="-2.42426"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.54136"
                        y3="-1.58058"
                        z3="-0.86706"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.4684"
                        y3="-2.76046"
                        z3="-1.40677"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.87437"
                        y3="-2.57186"
                        z3="-1.5889"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.84974"
                        y3="3.93699"
                        z3="-1.09269"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.43562"
                        y3="-3.71511"
                        z3="1.28751"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.03422"
                        y3="0.92337"
                        z3="-3.24143"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.29847"
                        y3="4.38433"
                        z3="-0.88317"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.20931"
                        y3="0.08157"
                        z3="-0.75411"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.06391"
                        y3="-1.29322"
                        z3="1.50219"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.09742"
                        y3="0.28247"
                        z3="2.32892"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.87644"
                        y3="1.55104"
                        z3="2.58617"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.67681"
                        y3="-2.12846"
                        z3="-0.39128"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.59841"
                        y3="0.4090"
                        z3="0.65348"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.34498"
                        y3="1.86073"
                        z3="2.26933"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.79473"
                        y3="-3.72403"
                        z3="-0.88027"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.92588"
                        y3="-2.68551"
                        z3="0.06054"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.7326"
                        y3="-0.74597"
                        z3="-2.66652"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.95153"
                        y3="0.88154"
                        z3="-2.56684"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.6201"
                        y3="-1.43023"
                        z3="-0.9965"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.95033"
                        y3="-3.54261"
                        z3="-1.9730"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.42226"
                        y3="-3.20845"
                        z3="-2.29238"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.17456"
                        y3="4.38106"
                        z3="-0.34061"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.48468"
                        y3="4.15543"
                        z3="-2.10872"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.37905"
                        y3="-4.02982"
                        z3="1.22289"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.05129"
                        y3="-4.61449"
                        z3="1.4787"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.55738"
                        y3="-3.0245"
                        z3="2.13922"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.9736"
                        y3="0.37204"
                        z3="-3.06729"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.19595"
                        y3="1.97892"
                        z3="-2.96312"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.79125"
                        y3="0.87724"
                        z3="-4.31954"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.97452"
                        y3="3.88483"
                        z3="-1.59823"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.63793"
                        y3="4.15477"
                        z3="0.14032"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.37408"
                        y3="5.47687"
                        z3="-1.0363"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
               </bondArray>
               <formula concise="C19H25O5P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">339.17406099999977</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/C19H25O5P/c1-4-22-19(20)18(25(21,23-5-2)24-6-3)14-16-12-9-11-15-10-7-8-13-17(15)16/h7-13,18H,4-6,14H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,22,17,18,21,20,16,19,15,13,14,8,12,9,10,7,11,6,4,5,2,3,1/E:(2,3)(5,6)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.3,20.1,21.1,25.4/rA:50P4OOO1OO1CCC3C3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s8;s9;s5s6s7;s10;s9;s10;s12;s13s15;s2;s3;s12;s14;s19s20;s5;s17;s18;s22;s7;s8;s8;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/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-30493.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=000270093-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">000270093</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">31 16 16 16 16 16 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="50">30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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="50">1 0 0 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="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000470 0.000070 0.096351 0.024515</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.088575e-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">2474.0212180773</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">308</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">712</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">308</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">97</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">97</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="-2.374998"
                                 y3="-0.317501"
                                 z3="0.259662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.979891"
                                 y3="-1.905277"
                                 z3="-0.365798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.310334"
                                 y3="0.439114"
                                 z3="-0.992093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.154558"
                                 y3="-0.30149"
                                 z3="1.642968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.739743"
                                 y3="2.444002"
                                 z3="-0.996692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.528066"
                                 y3="2.605599"
                                 z3="1.324157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.605509"
                                 y3="0.391952"
                                 z3="0.227538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.207386"
                                 y3="-0.226936"
                                 z3="1.399503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.706349"
                                 y3="-0.075831"
                                 z3="1.179945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.409116"
                                 y3="-0.927237"
                                 z3="0.24395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.621325"
                                 y3="1.913495"
                                 z3="0.287436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.836383"
                                 y3="-0.740519"
                                 z3="0.057584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.416396"
                                 y3="0.90429"
                                 z3="1.88557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.752676"
                                 y3="-1.958552"
                                 z3="-0.513265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
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                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
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                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
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                           <bond atomRefs2="a13 a29" order="S"/>
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                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
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                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                        </bondArray>
                        <formula concise="C19H25O5P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">339.17406099999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H25O5P/c1-4-22-19(20)18(25(21,23-5-2)24-6-3)14-16-12-9-11-15-10-7-8-13-17(15)16/h7-13,18H,4-6,14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,22,17,18,21,20,16,19,15,13,14,8,12,9,10,7,11,6,4,5,2,3,1/E:(2,3)(5,6)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.3,20.1,21.1,25.4/rA:50P4OOO1OO1CCC3C3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s8;s9;s5s6s7;s10;s9;s10;s12;s13s15;s2;s3;s12;s14;s19s20;s5;s17;s18;s22;s7;s8;s8;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.533483 0.000000 2.424298 2.689486 3.130629 3.816706 2.433366 3.285045 1.103155 2.215147 2.726738 2.978250 2.147212 4.207410 3.813018 2.840686 4.982343 4.825181 4.180401 3.171267 5.034319 3.958943 4.941056 3.922881 4.851750 4.639535 4.784868 0.000000 2.799466 2.744988 4.445409 3.248912 4.546204 3.930384 2.181252 1.105037 2.172487 2.798746 3.474096 4.195792 3.335860 2.793692 4.895726 4.560110 3.649138 5.102537 5.186951 4.126429 5.167191 5.891179 3.396559 6.571033 6.551164 2.646147 0.000000 3.135146 3.948594 4.623469 3.187104 4.018020 2.567479 2.164701 1.102815 2.168429 3.477524 2.665028 4.656204 2.627257 4.064848 4.863249 4.049959 4.932148 5.515216 5.933252 5.458767 6.266705 5.062502 4.746820 6.851123 5.655743 3.091592 1.779714 0.000000 5.194112 5.960832 6.398667 5.443568 4.525336 2.913143 3.614787 2.712032 2.157106 3.451317 3.413848 3.935272 1.095754 4.683914 3.434207 2.188342 7.109349 7.026943 5.369700 5.906184 6.198490 5.163215 6.929118 8.324105 6.123210 4.203231 3.609681 2.360419 0.000000 3.607882 2.666177 4.780241 4.706947 4.824993 5.177430 2.894781 2.653877 2.782446 2.201672 4.299211 3.480056 4.172267 1.096014 4.688317 4.958885 3.694936 4.784206 3.932088 2.154167 3.443158 6.293805 3.875945 6.295294 7.177094 2.408548 2.198072 3.716377 4.882936 0.000000 8.016120 7.989087 9.059503 8.837329 6.858318 6.542827 6.218550 5.479428 3.957321 3.482078 6.409573 2.186606 3.447982 4.664366 1.096656 2.169460 9.181973 9.033774 2.718064 4.907864 4.109277 7.554763 9.052950 10.403003 8.973589 5.984827 5.973256 5.938482 4.346563 5.634933 0.000000 7.344492 7.818613 8.441664 7.830108 6.071367 5.019437 5.552798 4.715362 3.449552 3.952532 5.347416 3.452101 2.186661 5.389787 2.165938 1.095380 9.029254 8.764068 4.660277 6.196022 5.895365 6.526799 8.833485 10.072639 7.774460 5.748751 5.474874 4.714803 2.507984 6.037220 2.507903 0.000000 3.616641 2.058281 4.196446 4.267322 6.502398 7.075417 4.791791 5.141961 6.149274 6.013812 6.153776 7.331614 7.498472 4.891881 8.505492 8.576955 1.103331 4.331183 7.642822 5.376444 6.804892 7.906918 2.197344 5.358145 8.123536 4.602496 4.363752 5.798828 7.852543 3.851818 9.480464 9.596094 0.000000 2.837668 2.139487 3.354132 2.963543 6.130343 6.413870 4.530291 4.992126 6.307577 6.577033 5.667665 8.002234 7.512783 5.753585 8.980993 8.771210 1.106535 4.034770 8.589266 6.560900 7.973552 7.392569 2.187791 4.892719 7.315851 4.704608 4.351051 5.348977 7.615387 4.658238 10.031938 9.693000 1.800879 0.000000 2.978930 2.684008 2.131177 4.352852 4.115306 5.658491 3.767622 5.044352 5.911741 5.911088 4.500679 7.111423 7.068032 5.120995 8.103942 8.086033 3.513996 1.106396 7.539572 5.718003 6.938822 5.286984 4.953620 2.193490 5.448741 3.272484 4.979913 5.740755 7.355968 4.325745 9.042245 9.013861 3.473242 3.552827 0.000000 3.099377 3.551302 2.126482 4.535342 2.524889 4.487590 3.140065 4.649892 5.323064 5.494308 3.313797 6.558855 6.237244 5.099453 7.320570 7.182233 4.775916 1.106003 7.149048 5.843433 6.842768 3.566902 6.018267 2.189616 3.901874 2.638418 4.984943 5.269252 6.454070 4.549869 8.221640 7.999583 4.976627 4.850261 1.807985 0.000000 8.169311 7.640894 9.123982 9.232302 7.446961 7.711891 6.601271 6.040379 4.678539 3.478809 7.196133 2.183673 4.901021 3.933139 2.712992 4.102174 8.710292 8.809329 1.096828 3.445437 2.168366 8.406842 8.679393 10.187485 9.824746 6.027126 6.210489 6.832399 5.978165 5.028910 2.470970 4.808535 8.722631 9.686008 8.545451 8.070919 0.000000 5.839053 4.550887 6.670147 7.045561 6.635447 7.403655 5.182222 5.040365 4.692452 3.459118 6.441430 3.941085 5.905984 2.163126 5.375316 6.197227 5.238230 6.213372 3.433084 1.095793 2.189022 8.034901 5.467830 7.574208 9.059600 4.391401 4.603676 6.109901 6.836424 2.474570 5.985159 7.275147 4.872630 6.276921 5.498364 5.928764 4.345442 0.000000 7.814931 6.811568 8.648028 9.019173 7.763711 8.449151 6.677670 6.347010 5.408001 3.961013 7.637240 3.457781 6.196236 3.442985 4.662009 5.893152 7.653434 8.124737 2.166946 2.191475 1.095581 8.960488 7.752595 9.459623 10.237394 5.885734 6.180013 7.346448 7.275585 4.336928 4.811174 6.819953 7.371887 8.689136 7.575998 7.578155 2.505230 2.514774 0.000000 5.222907 6.540483 5.079024 5.894174 2.121810 2.459408 4.052346 4.940397 5.070877 5.932547 2.585137 6.517422 4.874101 6.628329 6.338941 5.568350 7.912179 5.312300 7.619596 7.689166 8.142187 1.103947 8.562193 5.938636 2.192120 4.319466 5.967044 4.891913 4.558687 6.565157 7.077617 5.795693 8.535169 8.010605 6.183843 4.512245 8.232819 8.364471 9.085192 0.000000 5.402740 6.481170 4.800223 6.408392 2.056851 3.766760 4.431303 5.656120 5.789601 6.304174 3.284279 6.880028 5.911049 6.703134 6.968138 6.518259 7.873942 4.539446 7.726879 7.552680 8.032933 1.101491 8.791237 4.932388 2.200949 4.301985 6.550072 5.902745 5.865123 6.617093 7.659604 6.910758 8.302487 7.959016 5.421068 3.616605 8.348948 8.075114 8.850899 1.809224 0.000000 3.962451 2.720038 5.348584 4.150824 6.873543 6.690531 4.597950 4.124305 5.015530 4.993448 6.064008 6.275202 6.260190 4.136674 7.316165 7.310051 2.181313 5.876308 6.739279 4.830029 6.134349 8.313368 1.104333 7.177330 8.722311 4.709605 3.049028 4.632674 6.603238 3.232218 8.289290 8.279985 2.553611 3.105573 5.267188 6.229865 7.789196 4.640668 6.832782 8.639343 8.882440 0.000000 4.517466 3.448169 5.631233 4.317360 7.828988 7.649848 5.710662 5.465879 6.582079 6.703463 7.066709 8.029147 7.779333 5.839518 9.039393 8.931528 2.171841 6.294470 8.506201 6.498479 7.845206 9.197097 1.106565 7.342585 9.334016 5.925815 4.467190 5.781726 7.970115 4.855494 10.036620 9.861964 2.534456 2.548931 5.678893 6.912464 9.563420 6.170842 8.488336 9.617971 9.816741 1.789877 0.000000 3.300582 2.803792 4.729554 2.831552 6.560659 6.039907 4.374524 4.002183 5.272023 5.714596 5.617936 7.101404 6.343356 5.171891 7.923270 7.601031 2.177901 5.668667 7.843129 6.156469 7.447896 7.862800 1.103253 6.835062 8.005789 4.851031 3.101695 4.125945 6.387026 4.203123 8.972918 8.457244 3.108535 2.511699 5.321422 6.145827 8.901993 6.123572 8.269714 8.165155 8.596069 1.799660 1.791168 0.000000 4.277480 4.631041 2.660341 5.094028 5.148395 6.635993 5.471429 6.866852 7.928515 8.194934 5.707241 9.413737 8.912137 7.562903 10.252002 10.030078 5.037702 2.176897 9.959328 8.243377 9.441336 5.797771 6.489256 1.103053 5.293881 5.304117 6.910736 7.273531 8.959615 6.733546 11.207721 10.841203 5.129167 4.497736 2.536265 3.105314 10.943617 8.028870 10.084764 6.821868 5.948384 7.120590 7.016178 6.669510 0.000000 4.356117 5.171461 2.653352 5.244124 4.003559 5.676868 5.058659 6.579335 7.498274 7.896704 4.832010 9.002131 8.269687 7.542654 9.645416 9.318644 5.972677 2.175251 9.664579 8.324513 9.366333 4.304606 7.320425 1.103548 3.703050 4.936897 6.907938 6.905183 8.237205 6.872314 10.558124 10.016982 6.231003 5.565283 3.107153 2.529567 10.575662 8.321321 10.081275 5.368371 4.386416 7.846181 8.032002 7.331646 1.788205 0.000000 4.939867 5.162899 3.390449 6.111162 4.775745 6.744398 5.573184 7.065109 7.834302 7.907346 5.687396 8.941876 8.777186 7.298259 9.780661 9.707957 5.895340 2.169176 9.348417 7.803868 8.838240 5.331703 7.373361 1.106111 5.131926 5.116216 7.245445 7.628900 8.959101 6.665509 10.635600 10.515640 5.830384 5.647690 2.547161 2.540976 10.244044 7.616239 9.394887 6.417872 5.154377 7.785658 8.020362 7.646018 1.794800 1.793699 0.000000 4.633657 6.002791 3.514702 5.297459 2.726177 4.020188 4.598459 6.001461 6.731686 7.452054 3.602695 8.397851 7.076894 7.593984 8.656704 8.057109 7.110282 3.658817 9.321681 8.591965 9.412556 2.184714 8.147207 3.548708 1.103562 4.777412 6.700478 6.056171 6.818176 7.137825 9.520856 8.522324 7.644775 6.842950 4.758578 3.317293 10.123205 8.919718 10.271738 3.109281 2.555988 8.552537 9.039456 7.866473 4.300485 2.643348 4.137407 0.000000 4.481585 6.116647 3.942159 4.731081 2.796898 2.872788 4.277516 5.374077 6.152361 7.163114 3.018551 8.117106 6.257611 7.554952 8.167302 7.320753 7.206725 4.619290 9.243987 8.734330 9.520918 2.182977 7.955627 4.881381 1.102484 4.825884 6.177446 5.122391 5.756827 7.123840 9.062638 7.652206 7.946182 6.960939 5.648418 4.302779 10.033920 9.206948 10.487192 2.520058 3.113621 8.351303 8.880430 7.452789 5.482085 4.097940 5.653560 1.791296 0.000000 5.937525 7.423004 5.124203 6.416932 3.445416 4.150146 5.530053 6.717921 7.238377 8.095094 4.185934 8.855638 7.238402 8.519925 8.828291 8.073139 8.599120 5.364356 9.882285 9.562449 10.204438 2.167495 9.481364 5.324754 1.105803 5.820227 7.590445 6.594670 6.826514 8.219791 9.596837 8.315611 9.211831 8.380662 6.442812 4.861902 10.564868 10.046334 11.099665 2.553954 2.542852 9.821968 10.422054 9.076936 6.077966 4.389466 5.826194 1.791889 1.789410 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H25O5P</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="P"
                                 id="a1"
                                 x3="-1.939128"
                                 y3="0.852526"
                                 z3="-0.685257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.250609"
                                 y3="2.300722"
                                 z3="0.019733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.20896"
                                 y3="0.383038"
                                 z3="0.401628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.485534"
                                 y3="1.006552"
                                 z3="-2.168234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.260097"
                                 y3="-2.207168"
                                 z3="0.748471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.758065"
                                 y3="-2.464037"
                                 z3="-1.518519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.431841"
                                 y3="-0.281271"
                                 z3="-0.405903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.674294"
                                 y3="0.087646"
                                 z3="-1.434343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.036969"
                                 y3="-0.433808"
                                 z3="-0.99945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.78739"
                                 y3="0.230536"
                                 z3="0.04476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.823918"
                                 y3="-1.750058"
                                 z3="-0.494608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.077357"
                                 y3="-0.307869"
                                 z3="0.435647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.570942"
                                 y3="-1.575907"
                                 z3="-1.610345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.31008"
                                 y3="1.409611"
                                 z3="0.715473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.581962"
                                 y3="-1.480572"
                                 z3="-0.217949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.842209"
                                 y3="-2.102565"
                                 z3="-1.223415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.772721"
                                 y3="3.625671"
                                 z3="-0.440389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.991666"
                                 y3="0.420528"
                                 z3="1.881252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.828682"
                                 y3="0.344716"
                                 z3="1.468756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.066577"
                                 y3="2.021943"
                                 z3="1.71868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.336328"
                                 y3="1.487025"
                                 z3="2.10222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.75786"
                                 y3="-3.621322"
                                 z3="0.800606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.984868"
                                 y3="4.133137"
                                 z3="-1.650069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.353969"
                                 y3="0.143583"
                                 z3="2.511045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.225702"
                                 y3="-3.691187"
                                 z3="0.37235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.1184"
                                 y3="-0.0616"
                                 z3="0.628723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.700294"
                                 y3="1.185572"
                                 z3="-1.556775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.390117"
                                 y3="-0.346611"
                                 z3="-2.407414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.993525"
                                 y3="-2.078802"
                                 z3="-2.39416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.342385"
                                 y3="1.844038"
                                 z3="0.439637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.558114"
                                 y3="-1.878099"
                                 z3="0.08496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.228761"
                                 y3="-2.997302"
                                 z3="-1.723294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.644108"
                                 y3="4.276601"
                                 z3="0.441136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.850857"
                                 y3="3.539715"
                                 z3="-0.674176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.601865"
                                 y3="1.416719"
                                 z3="2.163688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.253038"
                                 y3="-0.35725"
                                 z3="2.150945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.802981"
                                 y3="-0.071373"
                                 z3="1.752735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.686427"
                                 y3="2.92111"
                                 z3="2.216422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.918322"
                                 y3="1.978135"
                                 z3="2.88987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.114507"
                                 y3="-4.237083"
                                 z3="0.148199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.613314"
                                 y3="-3.90452"
                                 z3="1.855209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.095651"
                                 y3="4.171146"
                                 z3="-1.425157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.31746"
                                 y3="5.155092"
                                 z3="-1.913651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.151375"
                                 y3="3.478824"
                                 z3="-2.522604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.086813"
                                 y3="0.91127"
                                 z3="2.210509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.735368"
                                 y3="-0.841973"
                                 z3="2.193192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.268192"
                                 y3="0.148446"
                                 z3="3.613815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.850398"
                                 y3="-3.022351"
                                 z3="0.989005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.34186"
                                 y3="-3.403875"
                                 z3="-0.685681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.597453"
                                 y3="-4.725596"
                                 z3="0.493181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                        </bondArray>
                        <formula concise="C19H25O5P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">339.17406099999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H25O5P/c1-4-22-19(20)18(25(21,23-5-2)24-6-3)14-16-12-9-11-15-10-7-8-13-17(15)16/h7-13,18H,4-6,14H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,22,17,18,21,20,16,19,15,13,14,8,12,9,10,7,11,6,4,5,2,3,1/E:(2,3)(5,6)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,19.3,20.1,21.1,25.4/rA:50P4OOO1OO1CCC3C3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s8;s9;s5s6s7;s10;s9;s10;s12;s13s15;s2;s3;s12;s14;s19s20;s5;s17;s18;s22;s7;s8;s8;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2477961 0.1490435 0.1193702</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= 20910 NPrTT= 104795 LenC2= 18054 LenP2D= 54265.</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= 308 RedAO= T EigKep= 4.07D-04 NBF= 308</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308</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= 294 294 296 297 298 MxSgAt= 50 MxSgA2= 50.</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">-1454.20095014844</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.72672090357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.474229244863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.39118877662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.664467873049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.71577419967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.324585423042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.85389511170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138120912037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.89216136706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038266255361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.89410453678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001943169714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.89459546709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000490930315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.89469968416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104217069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.89470813930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008455137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.89481416560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106026304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.89481404977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000115836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.89481165009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002399671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.89482091479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009264692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.89482117604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000261250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.89482118726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.89482118823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.89482118846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.89482118847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1454.89482119</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.448284755326e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.357717766086e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.980516971494e+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=      307450 IEndB=      307450 NGot=   939524096 MDV=   939328459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939328459 LenY=   939233154</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=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 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="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= 939523284 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= 760000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 4.44D+02 1.07D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 1.27D+02 2.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 4.51D-01 6.37D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 1.20D-04 7.40D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 3.25D-08 1.33D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 2.75D-12 1.76D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 1.95D-15 3.26D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 706 with 153 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 249.05 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">267.882 -11.869 258.265 12.644 33.208 220.993</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">441.718 -42.462 469.886 58.957 121.793 472.029</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">PT9191.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-17T15:00:31.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="97">-76.49026 -18.81549 -18.79164 -18.78775 -18.77149 -18.74105 -10.04208 -9.96280 -9.96070 -9.95623 -9.95070 -9.91843 -9.91817 -9.91764 -9.91613 -9.90875 -9.90850 -9.90805 -9.90684 -9.90642 -9.90507 -9.90368 -9.89646 -9.89575 -9.89122 -6.46116 -4.67833 -4.67751 -4.67561 -1.01688 -0.95955 -0.94077 -0.92334 -0.87466 -0.79793 -0.75870 -0.74196 -0.71164 -0.69987 -0.69018 -0.68627 -0.67170 -0.65807 -0.61735 -0.59682 -0.57332 -0.56682 -0.56137 -0.55473 -0.52785 -0.52310 -0.49586 -0.47689 -0.46129 -0.46072 -0.45573 -0.44808 -0.44022 -0.43206 -0.42371 -0.41554 -0.41025 -0.40612 -0.39358 -0.38908 -0.38182 -0.37528 -0.37270 -0.37071 -0.36666 -0.36253 -0.35725 -0.35253 -0.34691 -0.34647 -0.34216 -0.34054 -0.33269 -0.32929 -0.32749 -0.32436 -0.31849 -0.30288 -0.30127 -0.29462 -0.29425 -0.28974 -0.28114 -0.26573 -0.25749 -0.25279 -0.24678 -0.23997 -0.23588 -0.23249 -0.22305 -0.19486</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="211">-0.07622 -0.06935 -0.04279 -0.03122 -0.00890 0.00498 0.03390 0.04307 0.04531 0.05746 0.06784 0.07663 0.08479 0.09110 0.09289 0.10064 0.10730 0.11001 0.11328 0.11842 0.12321 0.12539 0.12978 0.13251 0.13503 0.14016 0.14494 0.14751 0.15050 0.15430 0.15804 0.16257 0.16787 0.16998 0.17638 0.17780 0.18263 0.18582 0.18913 0.18940 0.19033 0.19786 0.20281 0.20392 0.21170 0.21377 0.22101 0.23263 0.23760 0.23902 0.24534 0.24805 0.24951 0.25706 0.26204 0.27164 0.27331 0.27971 0.28448 0.29016 0.29705 0.29911 0.30546 0.30664 0.31197 0.31735 0.32197 0.32339 0.33315 0.33597 0.34442 0.34916 0.35404 0.35684 0.36427 0.36709 0.37303 0.37619 0.38321 0.38639 0.38943 0.39951 0.40210 0.40477 0.41150 0.41496 0.41683 0.42401 0.42954 0.43501 0.44189 0.45030 0.45301 0.46204 0.47154 0.47475 0.49597 0.50420 0.50949 0.52524 0.52925 0.54650 0.55890 0.57463 0.57902 0.58312 0.59797 0.59964 0.61525 0.62176 0.63793 0.64212 0.66182 0.67699 0.68565 0.69565 0.72022 0.72851 0.74160 0.75769 0.77359 0.77795 0.79789 0.80285 0.80608 0.81563 0.82545 0.83969 0.84936 0.86635 0.87629 0.88062 0.88767 0.90516 0.92486 0.92580 0.93159 0.94670 0.95406 0.96694 0.96883 0.98211 0.99330 1.00187 1.00790 1.01761 1.02173 1.02805 1.04999 1.06171 1.06983 1.07131 1.08597 1.09353 1.09987 1.10548 1.11161 1.12399 1.12676 1.14473 1.16266 1.18075 1.19367 1.19860 1.21127 1.22392 1.23848 1.25868 1.26645 1.27798 1.29068 1.29806 1.33929 1.38018 1.44768 1.46541 1.49765 1.53432 1.59944 1.68627 1.75349 1.77373 4.69430 4.75214 4.80123 6.33070 22.30216 22.43450 22.46914 22.47805 22.48380 22.50131 22.56998 22.57490 22.60827 22.61393 22.62148 22.62664 22.64006 22.66966 22.68066 22.70493 22.72912 22.77188 22.79910 41.44778 41.50378 41.51008 41.54167 41.55690 166.70605</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="50">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">P O O O O O 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="50">1.289784 -0.535525 -0.497925 -0.604036 -0.271809 -0.220460 -0.673580 -0.601716 0.423176 0.168499 0.322294 0.399319 -0.442827 -0.400618 -0.461971 -0.247181 -0.242424 -0.227502 -0.438771 -0.277380 -0.244808 -0.261994 -0.653563 -0.662336 -0.658975 0.348418 0.251043 0.284686 0.259344 0.276000 0.239131 0.228227 0.222377 0.229205 0.226304 0.235120 0.237655 0.227017 0.228173 0.239306 0.223291 0.221203 0.213957 0.259859 0.233721 0.227667 0.207192 0.227246 0.258610 0.217573</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">P O O O O O 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="25">1.289784 -0.535525 -0.497925 -0.604036 -0.271809 -0.220460 -0.325162 -0.065987 0.423176 0.168499 0.322294 0.399319 -0.183483 -0.124618 -0.222840 -0.018954 0.209159 0.233922 -0.201116 -0.050363 -0.016635 0.200604 0.041456 0.006245 0.044454</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.67499257e-01 1.11834709e-01 1.98184695e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.67881625e+02 -1.18691129e+01 2.58265462e+02 1.26437701e+01 3.32077557e+01 2.20993206e+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">-8.5479 -5.4802 -0.0007 0.0006 0.0014 7.4341 12.3521 21.9068 30.4096</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="144">12.1206 21.8339 30.2480 32.9809 39.6357 50.3287 54.0779 54.9633 72.1973 89.3470 104.7353 113.6919 122.9298 131.2540 132.0658 165.9820 173.3400 179.9989 184.4685 204.9305 234.2905 244.1041 249.5006 260.4144 261.1141 298.0999 329.6951 338.9915 364.9389 384.2353 423.2646 429.0943 433.2956 444.7171 471.1363 481.3577 497.7959 508.9082 553.8009 568.4127 596.4743 614.3126 651.2187 666.9597 673.1416 703.3524 749.4650 774.5344 778.5643 786.3893 796.7443 801.8853 815.2179 816.9239 820.1805 852.6681 861.1386 873.1439 874.2827 887.9007 925.6114 966.5125 974.1242 988.3220 996.8872 1002.0646 1011.6949 1016.6100 1022.5837 1036.5621 1048.3520 1053.3342 1081.7819 1094.1333 1094.8395 1103.2549 1114.2399 1133.6994 1145.9393 1150.1737 1155.9053 1175.9801 1182.3968 1192.5258 1216.7465 1237.8256 1253.4101 1260.5002 1271.0961 1276.6649 1281.0585 1310.5503 1334.2681 1352.2663 1354.0015 1362.5397 1382.8451 1389.9002 1393.6475 1396.1619 1406.6724 1420.0971 1444.5095 1455.4240 1455.5651 1458.5628 1461.9680 1462.6621 1467.2992 1473.7027 1478.0090 1483.3199 1486.8080 1490.2933 1518.5484 1589.4014 1598.9108 1632.6286 1640.9354 2985.8350 2991.1152 2994.4215 2995.4166 3004.3237 3016.3664 3032.9343 3056.1725 3059.2171 3073.0921 3081.1764 3083.5015 3089.2865 3090.3693 3096.6318 3107.1290 3107.2714 3118.6476 3122.1506 3122.4369 3125.3063 3136.5946 3140.6167 3157.6431 3159.6503</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="144">4.4478 4.7624 3.9955 4.3457 3.8497 2.8658 2.8154 2.8675 4.5724 4.8643 2.0619 3.2904 4.8683 4.8141 5.2255 3.5180 3.3294 4.2974 3.8745 1.6010 2.3502 1.9160 3.0743 1.8353 1.8012 2.8130 4.0828 4.5937 3.9414 4.1380 3.8817 3.9739 3.4219 4.2697 3.2796 3.4703 5.8895 5.7742 6.9713 3.6704 5.4343 5.2220 3.6737 6.4735 5.0662 4.9758 1.2585 2.5014 3.4413 3.5827 2.1042 1.1588 1.1499 1.5069 1.8368 2.6780 3.3058 3.8056 4.0511 1.7944 1.4513 1.4998 2.0692 1.3814 1.3398 2.7151 2.8070 2.7837 3.0798 5.6754 3.3628 4.1261 2.2600 2.2102 2.2009 2.2216 2.6431 1.4209 1.5447 1.4307 1.6770 1.1769 1.1946 1.2826 1.2598 1.8366 1.7834 1.1540 1.1171 1.1200 1.7431 1.4445 1.3979 1.2346 1.2839 1.2406 1.9795 1.2306 1.2405 1.2316 3.1067 4.9820 2.2418 1.0582 2.4367 1.0810 1.0452 1.0438 1.0742 1.1195 1.0505 1.0513 1.0550 1.0864 3.5889 7.4858 5.2699 6.4106 8.9931 1.0359 1.0443 1.0476 1.0364 1.0606 1.0619 1.0595 1.1064 1.0864 1.1041 1.0979 1.0997 1.0981 1.0976 1.1031 1.1029 1.1029 1.0857 1.1059 1.0866 1.0888 1.0919 1.0951 1.0994 1.1002</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="144">0.0004 0.0013 0.0022 0.0028 0.0036 0.0043 0.0049 0.0051 0.0140 0.0229 0.0133 0.0251 0.0433 0.0489 0.0537 0.0571 0.0589 0.0820 0.0777 0.0396 0.0760 0.0673 0.1128 0.0733 0.0724 0.1473 0.2615 0.3110 0.3093 0.3599 0.4097 0.4311 0.3785 0.4975 0.4289 0.4738 0.8599 0.8811 1.2597 0.6987 1.1391 1.1611 0.9179 1.6966 1.3525 1.4503 0.4165 0.8841 1.2290 1.3054 0.7870 0.4390 0.4502 0.5925 0.7280 1.1472 1.4443 1.7094 1.8244 0.8335 0.7326 0.8255 1.1569 0.7950 0.7845 1.6063 1.6927 1.6951 1.8975 3.5928 2.1775 2.6973 1.5582 1.5589 1.5543 1.5932 1.9334 1.0760 1.1952 1.1152 1.3201 0.9590 0.9840 1.0746 1.0989 1.6580 1.6508 1.0803 1.0634 1.0756 1.6855 1.4617 1.4663 1.3302 1.3868 1.3570 2.2303 1.4006 1.4195 1.4145 3.6219 5.9196 2.7560 1.3206 3.0417 1.3550 1.3162 1.3157 1.3626 1.4325 1.3520 1.3629 1.3741 1.4217 4.8761 11.1419 7.9378 10.0675 14.2674 5.4415 5.5049 5.5346 5.4790 5.6403 5.6923 5.7423 6.0884 5.9905 6.1437 6.1409 6.1604 6.1747 6.1762 6.2322 6.2734 6.2738 6.2216 6.3515 6.2418 6.2661 6.3293 6.3641 6.4586 6.4714</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="144">0.2560 0.7003 1.5917 0.5632 0.8515 0.2971 0.1138 0.4207 0.3325 1.3914 3.5045 3.5203 1.5482 0.3436 2.5607 3.5717 6.2614 5.5588 2.6671 3.1593 0.5010 3.1001 1.1867 4.6338 6.6593 3.7511 4.9253 22.0409 5.6419 9.3467 21.5516 18.7825 19.5123 13.9606 0.7202 9.7972 1.4987 0.6996 0.5893 6.4634 43.2426 38.1530 1.8582 77.5528 49.6944 12.9588 4.9045 19.2457 22.5183 11.7979 52.4361 9.6573 1.5169 5.5222 56.4684 24.8531 143.2588 6.2164 116.4729 1.1688 0.1731 2.7875 2.5390 4.5586 0.4692 21.7879 161.8239 86.6660 20.8577 78.2727 26.3142 26.7298 17.3438 42.6749 34.9358 5.4963 198.8100 1.4416 6.8190 2.9002 14.9983 4.2342 7.8263 39.4364 45.0182 5.4217 10.7564 1.1052 0.1742 4.5059 3.4554 66.9560 3.8450 13.1887 0.8181 5.3292 13.5013 32.2626 8.5487 39.8679 2.2212 2.0096 5.5867 17.3178 0.4216 3.3684 15.1605 11.6243 6.0852 17.1641 6.8252 15.1040 11.7492 10.2631 9.9339 0.7049 7.0295 2.1606 134.0132 18.9702 20.0418 28.4419 16.0041 36.3146 8.7396 28.1950 7.6778 1.9929 5.4414 43.5707 0.8984 29.1089 33.3314 1.4616 38.6313 21.1623 0.4067 25.2061 0.9067 5.8201 14.5054 24.2826 38.5573 23.1252</array>
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         </module>
      </module>
   </module>
</module>
