<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000286871</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.79173"
                        y3="-2.80394"
                        z3="0.47102"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.12837"
                        y3="1.75817"
                        z3="2.74424"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.31535"
                        y3="-0.9426"
                        z3="-3.3736"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.33719"
                        y3="1.88117"
                        z3="0.94557"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.56094"
                        y3="1.39553"
                        z3="-2.31096"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.16633"
                        y3="2.14278"
                        z3="1.94444"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.78744"
                        y3="0.53043"
                        z3="2.27587"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.98412"
                        y3="-2.05707"
                        z3="-1.57336"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.63263"
                        y3="1.09977"
                        z3="1.59126"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.35499"
                        y3="-1.4545"
                        z3="0.36444"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.93998"
                        y3="-1.34268"
                        z3="-0.44123"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.02984"
                        y3="-0.52352"
                        z3="0.00309"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.45855"
                        y3="-0.61574"
                        z3="-0.2795"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.17788"
                        y3="-0.44081"
                        z3="-0.83405"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.02963"
                        y3="0.53094"
                        z3="0.2991"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.0140"
                        y3="0.19702"
                        z3="1.23662"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.94474"
                        y3="-1.04531"
                        z3="-1.52373"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.26957"
                        y3="0.39665"
                        z3="-0.45002"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.2035"
                        y3="-1.20282"
                        z3="-2.03737"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.06277"
                        y3="1.00324"
                        z3="1.5929"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.97692"
                        y3="-0.37305"
                        z3="-2.18573"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.22475"
                        y3="1.11494"
                        z3="0.72549"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.0733"
                        y3="1.23121"
                        z3="-0.3626"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.55041"
                        y3="0.79488"
                        z3="-1.58335"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.11703"
                        y3="-1.99207"
                        z3="-2.35867"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.01438"
                        y3="1.65019"
                        z3="3.67285"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.37527"
                        y3="-0.33528"
                        z3="-4.16319"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.41137"
                        y3="2.67167"
                        z3="2.16073"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.17868"
                        y3="2.57646"
                        z3="-1.73845"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.19003"
                        y3="-1.18814"
                        z3="1.44728"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.14548"
                        y3="0.07898"
                        z3="1.89267"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.50265"
                        y3="-1.92447"
                        z3="-2.01214"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.14607"
                        y3="0.46942"
                        z3="-1.09353"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.07709"
                        y3="-1.15597"
                        z3="-2.68389"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.4879"
                        y3="2.12348"
                        z3="0.12164"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.08633"
                        y3="-2.60918"
                        z3="-3.26279"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.76751"
                        y3="-3.2627"
                        z3="-0.40681"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.00529"
                        y3="0.65302"
                        z3="4.12281"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.26448"
                        y3="2.42165"
                        z3="4.40987"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.06135"
                        y3="1.87067"
                        z3="3.17492"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.09447"
                        y3="0.68531"
                        z3="-4.4447"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.4110"
                        y3="-1.00311"
                        z3="-5.03249"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.31516"
                        y3="-0.34783"
                        z3="-3.60088"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.38763"
                        y3="3.15751"
                        z3="2.04953"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.59443"
                        y3="3.40121"
                        z3="2.18479"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.38084"
                        y3="2.01614"
                        z3="3.03769"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.44184"
                        y3="3.37797"
                        z3="-1.62919"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.92246"
                        y3="2.82762"
                        z3="-2.50595"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.66291"
                        y3="2.33166"
                        z3="-0.78824"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
               </bondArray>
               <formula concise="C20H20N2O7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.22319999999974</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/C20H20N2O7/c1-26-15-7-11-5-6-21-19(12(11)8-16(15)27-2)20(23)13-9-17(28-3)18(29-4)10-14(13)22(24)25/h5-10,20,23H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,29,19,25,18,16,17,23,14,12,13,15,22,20,21,24,11,10,8,9,1,6,7,4,2,3,5/E:(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1/rA:49OOOOOO1O1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s1;s8s10;s11;s10;s12;s9s13;s12;s13;s14;s14;s2s16;s3s17;s4s18s20;s15;s5s21s23;s8s19;s2;s3;s4;s5;s10;s16;s17;s18;s19;s23;s25;s1;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/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-11616.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=000286871.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000286871</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="49">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 4 4 5 5 6 7 8 8 9 10 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 23 23 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">10 37 20 26 21 27 22 28 24 29 9 9 11 25 15 11 13 30 12 14 16 15 17 18 19 23 20 31 21 32 22 33 25 34 22 24 24 35 36 38 39 40 41 42 43 44 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4224 0.9908 1.3783 1.4543 1.3601 1.4546 1.3686 1.4515 1.3825 1.4505 1.2237 1.2277 1.3394 1.38 1.4666 1.5292 1.5284 1.1273 1.434 1.4232 1.4286 1.4056 1.4032 1.4285 1.4245 1.4204 1.37 1.0948 1.3984 1.0986 1.3783 1.0898 1.3808 1.0878 1.4543 1.4338 1.3814 1.0966 1.0951 1.094 1.0959 1.0976 1.0953 1.0968 1.0953 1.0961 1.0955 1.0953 1.0942 1.0979 1.0942</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="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">10 20 21 22 24 11 6 6 7 1 1 1 11 11 13 8 8 10 11 11 14 10 10 15 12 12 18 9 9 13 12 12 20 13 13 21 14 14 22 14 14 25 2 2 16 3 3 17 4 4 18 15 15 24 5 5 21 8 8 19 2 2 2 38 38 39 3 3 3 41 41 42 4 4 4 44 44 45 5 5 5 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 2 3 4 5 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">37 26 27 28 29 25 7 15 15 11 13 30 13 30 30 10 12 12 14 16 16 15 17 17 18 19 19 13 23 23 20 31 31 21 32 32 22 33 33 25 34 34 16 22 22 17 24 24 18 20 20 24 35 35 21 23 23 19 36 36 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">111.432 117.1452 118.7221 118.7545 117.2113 118.8768 122.316 117.8285 119.8552 111.646 109.3004 101.3692 110.4461 111.4006 112.3773 115.7356 122.7889 121.4753 117.6468 123.1771 119.1753 124.5837 117.1131 118.2916 119.4981 118.7027 121.7991 124.6882 114.7167 120.5946 120.8549 118.1515 120.9909 121.8927 119.9843 118.1168 120.6602 119.6728 119.6669 119.2199 119.5671 121.2126 125.1691 114.7157 120.1149 113.315 127.4807 119.2041 113.7333 126.6212 119.6451 120.6464 118.2452 121.1084 115.1594 125.4724 119.368 122.7155 114.8516 122.4312 109.6741 101.675 111.1316 111.5264 111.2506 111.2131 109.9839 101.5225 109.9875 111.8395 111.26 111.8367 101.6523 110.0557 110.054 111.7916 111.7971 111.11 110.4255 101.4693 110.431 111.0046 112.035 111.0047</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="103">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">37 37 37 26 26 20 20 20 27 27 21 21 21 28 28 22 22 22 29 29 24 24 24 25 25 11 11 6 6 7 7 1 1 13 13 30 30 1 1 11 11 30 30 8 8 10 10 11 11 16 16 11 11 14 14 10 10 17 17 10 10 15 15 12 12 19 19 12 12 18 18 9 9 13 13 12 12 31 31 13 13 32 32 14 14 33 33 14 14 34 34 2 2 16 16 3 3 17 17 15 15 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">10 10 10 20 20 26 26 26 21 21 27 27 27 22 22 28 28 28 24 24 29 29 29 11 11 25 25 15 15 15 15 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 22 22 22 22 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">11 13 30 16 22 38 39 40 17 24 41 42 43 18 20 44 45 46 21 23 47 48 49 10 12 19 36 13 23 13 23 8 12 8 12 8 12 15 17 15 17 15 17 14 16 14 16 18 19 18 19 20 31 20 31 9 23 9 23 21 32 21 32 22 33 22 33 25 34 25 34 24 35 24 35 2 22 2 22 3 24 3 24 4 20 4 20 8 36 8 36 4 18 4 18 5 23 5 23 5 21 5 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">47.1502 -75.3423 165.8504 -2.2826 177.917 -68.3111 173.5383 55.1149 179.8365 -0.0208 -61.4607 179.9767 61.4158 179.3149 -0.4812 179.9646 61.3576 -61.4228 -179.6209 0.535 -62.401 179.8341 62.0669 -179.2839 0.8885 1.051 -179.4192 -176.2925 3.9462 3.5202 -176.2411 -44.9335 134.8966 76.9004 -103.2695 -157.4733 22.3568 -123.6669 55.0695 113.1255 -68.138 -11.9476 166.7888 -2.4057 177.2634 177.7763 -2.5545 -178.0629 2.0109 2.2543 -177.6719 177.6931 -2.8971 -2.6426 176.7672 -1.1289 178.6192 -179.8516 -0.1035 -178.323 2.6016 0.4957 -178.5798 -0.4935 179.4236 179.4304 -0.6526 -0.2556 179.5386 179.82 -0.3859 179.4652 -0.4888 -0.3068 179.7392 -178.554 1.2364 2.0531 -178.1565 179.655 -0.4747 -1.2529 178.6173 179.2612 -0.9271 -0.6559 179.1558 -1.3519 179.1535 178.8574 -0.6371 0.1631 -179.6221 -179.6483 0.5664 0.0487 179.903 -179.8012 0.0531 -179.8332 0.3287 0.1194 -179.7187</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">248</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 23005 NPrTT= 119010 LenC2= 18754 LenP2D= 57261.</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= 330 RedAO= T EigKep= 2.15D-04 NBF= 330</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330</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 43 out of a maximum of 248</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="141">0.00001 0.00319 0.00428 0.00441 0.00602 0.00924 0.01009 0.01076 0.01178 0.01341 0.01504 0.01675 0.01722 0.01736 0.01786 0.01847 0.01896 0.01935 0.01938 0.01961 0.02000 0.02006 0.02016 0.02043 0.02056 0.02073 0.02099 0.02115 0.02196 0.02211 0.02309 0.02360 0.02708 0.03157 0.03946 0.06161 0.07751 0.08919 0.09724 0.09932 0.09983 0.10002 0.10146 0.10608 0.10634 0.10693 0.11076 0.15347 0.15504 0.15859 0.15944 0.15977 0.15991 0.15995 0.16001 0.16006 0.16013 0.16015 0.16020 0.16023 0.16081 0.16149 0.16304 0.16601 0.16859 0.17825 0.20207 0.20905 0.22080 0.22780 0.23057 0.23211 0.23502 0.23914 0.24297 0.24449 0.24552 0.24825 0.24987 0.25028 0.25345 0.25759 0.25956 0.26198 0.28174 0.30222 0.30500 0.31662 0.32794 0.33773 0.33827 0.33916 0.33976 0.34030 0.34063 0.34129 0.34143 0.34188 0.34206 0.34241 0.34258 0.34290 0.34330 0.34363 0.34588 0.34840 0.35064 0.35470 0.36049 0.36784 0.37718 0.37755 0.37950 0.38550 0.38895 0.39335 0.40384 0.40451 0.40815 0.41477 0.41668 0.42486 0.44618 0.45143 0.46878 0.47556 0.47895 0.48516 0.48682 0.49266 0.50016 0.51502 0.52417 0.53374 0.56285 0.59716 0.65637 0.70832 0.79084 0.84844 0.92371</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.55604637D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00152801 0.00000090</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000279 0.00000273</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="238">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 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</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">0.000355 0.000045 0.005960 0.001528</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.079621e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 2 3 3 4 4 5 5 6 7 8 8 9 10 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 23 23 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">10 37 20 26 21 27 22 28 24 29 9 9 11 25 15 11 13 30 12 14 16 15 17 18 19 23 20 31 21 32 22 33 25 34 22 24 24 35 36 38 39 40 41 42 43 44 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4592 1.0154 1.3981 1.4721 1.3865 1.4782 1.396 1.4798 1.4024 1.468 1.296 1.305 1.351 1.3791 1.4662 1.5445 1.5467 1.1005 1.4362 1.4484 1.4298 1.425 1.4102 1.4268 1.4327 1.4204 1.3987 1.0941 1.4109 1.0941 1.3969 1.0945 1.3942 1.0948 1.4528 1.4399 1.4006 1.0919 1.0939 1.1047 1.0995 1.1056 1.1026 1.1004 1.1007 1.1007 1.1001 1.1056 1.1067 1.0995 1.1064</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-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="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">10 20 21 22 24 11 6 6 7 1 1 1 11 11 13 8 8 10 11 11 14 10 10 15 12 12 18 9 9 13 12 12 20 13 13 21 14 14 22 14 14 25 2 2 16 3 3 17 4 4 18 15 15 24 5 5 21 8 8 19 2 2 2 38 38 39 3 3 3 41 41 42 4 4 4 44 44 45 5 5 5 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 2 3 4 5 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">37 26 27 28 29 25 7 15 15 11 13 30 13 30 30 10 12 12 14 16 16 15 17 17 18 19 19 13 23 23 20 31 31 21 32 32 22 33 33 25 34 34 16 22 22 17 24 24 18 20 20 24 35 35 21 23 23 19 36 36 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">103.5004 117.4371 123.1521 120.3656 117.2927 119.6646 121.9235 118.6344 119.4172 108.4732 107.7493 108.2837 111.4215 110.4037 110.3985 112.7387 122.6846 124.5763 117.4419 123.2764 119.2807 127.0468 116.2549 116.2367 118.8828 118.4188 122.6858 123.749 114.8453 121.404 120.8251 118.8866 120.2855 123.7923 119.335 116.8686 121.655 120.5445 117.7982 119.4994 120.1695 120.3277 124.0136 115.864 120.1161 114.1422 127.1719 118.6532 116.0889 124.5586 119.2318 121.1411 117.2747 121.5826 117.6003 123.7044 118.6909 122.2734 115.946 121.7806 111.4395 104.9418 110.7519 110.3292 109.178 110.1475 110.955 103.7579 110.9987 110.5324 109.6439 110.8467 104.2564 111.0267 110.6281 111.0468 110.0078 109.7702 111.1507 105.0169 111.0163 109.834 109.7956 109.9314</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0003|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">37 37 37 26 26 20 20 20 27 27 21 21 21 28 28 22 22 22 29 29 24 24 24 25 25 11 11 6 6 7 7 1 1 13 13 30 30 1 1 11 11 30 30 8 8 10 10 11 11 16 16 11 11 14 14 10 10 17 17 10 10 15 15 12 12 19 19 12 12 18 18 9 9 13 13 12 12 31 31 13 13 32 32 14 14 33 33 14 14 34 34 2 2 16 16 3 3 17 17 15 15 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">10 10 10 20 20 26 26 26 21 21 27 27 27 22 22 28 28 28 24 24 29 29 29 11 11 25 25 15 15 15 15 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 22 22 22 22 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">11 13 30 16 22 38 39 40 17 24 41 42 43 18 20 44 45 46 21 23 47 48 49 10 12 19 36 13 23 13 23 8 12 8 12 8 12 15 17 15 17 15 17 14 16 14 16 18 19 18 19 20 31 20 31 9 23 9 23 21 32 21 32 22 33 22 33 25 34 25 34 24 35 24 35 2 22 2 22 3 24 3 24 4 20 4 20 8 36 8 36 4 18 4 18 5 23 5 23 5 21 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">13.3748 -107.3722 133.2093 0.6883 -178.404 -60.1661 -179.5787 61.5831 168.0961 -14.0279 -53.014 -171.7281 69.1662 141.6557 -42.3842 -167.3404 73.0133 -49.121 -177.4633 1.7545 -62.8808 178.4041 59.6426 -179.0211 1.2044 -0.0241 179.9873 161.8932 -17.6296 -19.8881 160.5891 -15.5225 164.2469 102.9237 -77.3068 -134.0236 45.7459 -110.1367 61.722 130.984 -57.1573 7.9283 179.787 -1.434 178.1913 178.8186 -1.5561 179.2543 0.5135 -0.3866 -179.1273 -179.619 -0.2288 -0.0002 179.39 -9.709 169.7836 178.431 -2.0764 -173.1346 6.1089 -0.3737 178.8698 0.0041 -179.443 178.6882 -0.7588 0.5648 179.9078 -178.1252 1.2179 -178.1704 2.2793 2.2945 -177.2559 -178.3008 0.7549 2.3176 -178.6267 -179.3456 2.583 1.3937 -176.6777 176.9301 0.7423 -3.6083 -179.7961 -0.8554 179.1326 179.8027 -0.2093 2.1621 178.0042 -176.9681 -1.126 -0.8669 179.8749 176.9243 -2.3339 -179.2134 -0.0036 0.3175</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.791728"
                                 y3="-2.803942"
                                 z3="0.471024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.128371"
                                 y3="1.758174"
                                 z3="2.744237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.31535"
                                 y3="-0.942603"
                                 z3="-3.3736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.33719"
                                 y3="1.881169"
                                 z3="0.945573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.560937"
                                 y3="1.395529"
                                 z3="-2.310965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.166331"
                                 y3="2.142777"
                                 z3="1.944439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.787435"
                                 y3="0.530434"
                                 z3="2.275865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.984119"
                                 y3="-2.057066"
                                 z3="-1.57336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.632634"
                                 y3="1.099774"
                                 z3="1.591258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.354991"
                                 y3="-1.454503"
                                 z3="0.364441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.93998"
                                 y3="-1.342677"
                                 z3="-0.441234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.029836"
                                 y3="-0.523522"
                                 z3="0.003086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.458551"
                                 y3="-0.615736"
                                 z3="-0.279497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.177882"
                                 y3="-0.440809"
                                 z3="-0.834045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.029631"
                                 y3="0.530938"
                                 z3="0.299102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.014003"
                                 y3="0.197015"
                                 z3="1.23662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.94474"
                                 y3="-1.045306"
                                 z3="-1.523732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.269567"
                                 y3="0.396651"
                                 z3="-0.450015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.203501"
                                 y3="-1.202819"
                                 z3="-2.037373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.062772"
                                 y3="1.003242"
                                 z3="1.592898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.976922"
                                 y3="-0.373046"
                                 z3="-2.185734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.224747"
                                 y3="1.114943"
                                 z3="0.725487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.073303"
                                 y3="1.231211"
                                 z3="-0.362595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.55041"
                                 y3="0.79488"
                                 z3="-1.583352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.117032"
                                 y3="-1.992066"
                                 z3="-2.358671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.014383"
                                 y3="1.650187"
                                 z3="3.672846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.375267"
                                 y3="-0.335282"
                                 z3="-4.163193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.411372"
                                 y3="2.671671"
                                 z3="2.160725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.178678"
                                 y3="2.576459"
                                 z3="-1.738449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.190027"
                                 y3="-1.188144"
                                 z3="1.447279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.145479"
                                 y3="0.078981"
                                 z3="1.892672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.502648"
                                 y3="-1.924468"
                                 z3="-2.012145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.146065"
                                 y3="0.46942"
                                 z3="-1.093529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.077093"
                                 y3="-1.155975"
                                 z3="-2.683889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.487904"
                                 y3="2.123478"
                                 z3="0.121644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.086332"
                                 y3="-2.609181"
                                 z3="-3.26279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.767514"
                                 y3="-3.262699"
                                 z3="-0.406808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.005293"
                                 y3="0.653021"
                                 z3="4.122813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.264478"
                                 y3="2.42165"
                                 z3="4.409874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.061348"
                                 y3="1.87067"
                                 z3="3.174918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.094469"
                                 y3="0.685311"
                                 z3="-4.444699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.410996"
                                 y3="-1.003108"
                                 z3="-5.032485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.315163"
                                 y3="-0.347831"
                                 z3="-3.600875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.387633"
                                 y3="3.15751"
                                 z3="2.049526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.594427"
                                 y3="3.401206"
                                 z3="2.184792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.380835"
                                 y3="2.016142"
                                 z3="3.037695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.441837"
                                 y3="3.377968"
                                 z3="-1.629191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.922463"
                                 y3="2.827615"
                                 z3="-2.505952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.662911"
                                 y3="2.331658"
                                 z3="-0.788236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a26 a38" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                        </bondArray>
                        <formula concise="C20H20N2O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.22319999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H20N2O7/c1-26-15-7-11-5-6-21-19(12(11)8-16(15)27-2)20(23)13-9-17(28-3)18(29-4)10-14(13)22(24)25/h5-10,20,23H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,29,19,25,18,16,17,23,14,12,13,15,22,20,21,24,11,10,8,9,1,6,7,4,2,3,5/E:(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1/rA:49OOOOOO1O1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s1;s8s10;s11;s10;s12;s9s13;s12;s13;s14;s14;s2s16;s3s17;s4s18s20;s15;s5s21s23;s8s19;s2;s3;s4;s5;s10;s16;s17;s18;s19;s23;s25;s1;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.883058"
                                 y3="1.818273"
                                 z3="-0.388677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a26 a38" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                        </bondArray>
                        <formula concise="C20H20N2O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.22319999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H20N2O7/c1-26-15-7-11-5-6-21-19(12(11)8-16(15)27-2)20(23)13-9-17(28-3)18(29-4)10-14(13)22(24)25/h5-10,20,23H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,29,19,25,18,16,17,23,14,12,13,15,22,20,21,24,11,10,8,9,1,6,7,4,2,3,5/E:(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1/rA:49OOOOOO1O1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s1;s8s10;s11;s10;s12;s9s13;s12;s13;s14;s14;s2s16;s3s17;s4s18s20;s15;s5s21s23;s8s19;s2;s3;s4;s5;s10;s16;s17;s18;s19;s23;s25;s1;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 6.830912 0.000000 5.018220 8.218153 0.000000 8.016075 2.857083 9.083480 0.000000 6.250616 8.317565 2.930731 9.894957 0.000000 5.195084 5.934308 6.363000 8.485762 5.000114 0.000000 4.005201 4.330763 6.439765 6.718506 6.061557 2.274094 0.000000 2.557588 6.193251 5.127436 6.458955 7.088487 6.764476 5.154871 0.000000 4.110079 5.141052 5.669692 7.506407 4.902864 1.296023 1.305030 5.497553 0.000000 1.459185 5.416711 4.840526 6.744416 5.817365 4.418524 2.931068 2.413300 3.178175 0.000000 2.437852 4.990143 5.117174 5.686436 6.577175 5.646630 3.910845 1.351014 4.354521 1.544549 0.000000 3.798374 3.766162 5.855491 4.253279 7.105582 5.919116 4.012024 2.446137 4.649759 2.639344 1.436216 0.000000 2.428500 5.585659 3.683749 7.116442 4.288519 3.680741 2.926785 3.369549 2.549820 1.546712 2.554013 3.357986 0.000000 4.873592 4.250691 6.506427 3.701783 8.084822 7.330287 5.431700 2.837334 6.072003 3.926892 2.465369 1.448433 4.625279 0.000000 3.526449 5.561764 4.205330 7.542201 3.763417 2.377096 2.394241 4.752395 1.466180 2.660547 3.784542 4.296999 1.424961 5.639464 0.000000 4.479560 2.469642 6.388792 3.774388 7.058964 5.173428 3.228582 3.760771 4.008525 3.098394 2.522029 1.429836 3.543269 2.483589 4.019149 0.000000 2.950519 6.467122 2.348053 7.618972 3.715215 4.772216 4.311417 3.384833 3.790152 2.512086 3.028637 3.908440 1.410163 4.883693 2.407432 4.396155 0.000000 6.189596 3.697098 7.526225 2.369649 8.890252 7.960959 6.054107 4.263528 6.776725 5.112897 3.769191 2.475884 5.690004 1.426764 6.502969 2.836917 6.012231 0.000000 4.900141 5.683333 6.473516 4.877721 8.492030 8.242882 6.413086 2.428834 6.955664 4.329605 2.792223 2.475054 5.110138 1.432726 6.333161 3.780536 5.082936 2.509220 0.000000 5.868355 1.398148 7.405381 2.522036 7.959440 6.043298 4.204563 4.905700 5.019095 4.496937 3.792181 2.459767 4.841519 2.855656 5.158745 1.398718 5.607136 2.458467 4.287650 0.000000 4.225990 7.224541 1.386517 8.441090 2.431342 4.986890 5.107435 4.719392 4.288434 3.849414 4.392473 5.110766 2.488461 6.012156 2.826823 5.435830 1.410918 7.016720 6.227845 6.514395 0.000000 6.620992 2.416159 7.945131 1.396031 8.859712 7.438436 5.580027 5.117948 6.366863 5.361649 4.295375 2.860556 5.803218 2.465503 6.331200 2.471117 6.338210 1.396854 3.786879 1.452845 7.257421 0.000000 4.631198 6.448464 3.761365 8.408808 2.471523 2.713824 3.609554 5.794948 2.432538 3.940866 4.957553 5.436632 2.481392 6.672484 1.420390 5.155099 2.789342 7.477727 7.316282 6.158495 2.443656 7.285105 0.000000 4.933721 7.230245 2.531484 8.836330 1.402439 4.109268 4.818061 5.805095 3.743944 4.421482 5.222332 5.795284 2.887660 6.852451 2.456982 5.779775 2.452028 7.723006 7.293579 6.779887 1.439930 7.717240 1.400587 0.000000 3.918334 6.475359 5.825892 6.116985 8.024439 7.967095 6.264021 1.379105 6.682621 3.714676 2.360389 2.809274 4.574375 2.442104 5.934665 4.238945 4.424725 3.765387 1.394240 5.094770 5.638284 4.906836 6.912214 6.811533 0.000000 6.617847 1.472136 8.089323 4.328391 7.743237 4.733989 3.386656 6.541975 4.145664 5.217533 5.223067 4.292093 5.217723 5.154321 4.857169 2.862721 6.273755 4.910203 6.549240 2.453323 6.936577 3.765161 5.696752 6.686806 7.101280 0.000000 6.470760 9.152917 1.478210 9.988044 2.768756 7.178208 7.559748 6.551569 6.668096 6.252370 6.517672 7.128246 4.986112 7.706229 5.246677 7.556454 3.740506 8.601442 7.697427 8.449211 2.519761 8.958350 4.467667 3.080021 7.147813 8.998971 0.000000 8.820660 2.830536 10.222782 1.479837 10.754207 8.751188 6.997250 7.528276 7.896242 7.521846 6.636895 5.219610 7.938271 4.890551 8.188543 4.460697 8.623647 3.650414 6.123418 3.100877 9.452725 2.495497 9.089855 9.691438 7.305063 4.184565 11.132998 0.000000 7.182476 8.709639 4.396892 10.566370 1.468042 4.789160 6.320118 8.247505 5.067962 6.687738 7.587598 8.026673 5.166005 9.099989 4.276511 7.755266 4.902004 9.809329 9.652568 8.572028 3.765515 9.598978 2.856442 2.451548 9.246699 7.936436 4.134310 11.274924 0.000000 2.085125 5.007528 5.780614 6.642965 6.367273 3.965232 2.152023 3.226001 2.758240 1.100452 2.186726 2.878434 2.188568 4.259135 2.794788 2.924373 3.434459 5.274625 4.879077 4.266624 4.664602 5.301139 4.202166 4.974883 4.438592 4.643993 7.142731 7.218630 7.045579 0.000000 4.155310 2.741287 6.251555 4.680572 6.555612 4.119819 2.144768 4.103378 2.978088 2.736023 2.757094 2.180101 3.035933 3.470706 3.225134 1.094076 4.142715 3.930918 4.652166 2.167235 5.129740 3.467746 4.429558 5.259661 4.866248 2.528696 7.415989 5.173067 7.117578 2.318495 0.000000 2.834433 6.842838 2.489475 7.622878 4.568268 5.763337 5.031796 2.688965 4.702321 2.668648 2.764508 3.783681 2.167299 4.522015 3.408413 4.603505 1.094052 5.764440 4.428614 5.807900 2.140771 6.325763 3.882486 3.427783 3.609756 6.849075 3.954040 8.733471 5.856111 3.740836 4.567085 0.000000 7.063772 4.553850 8.207660 2.538297 9.738134 9.046134 7.147575 4.925749 7.861076 6.082000 4.657282 3.476287 6.670359 2.195666 7.536246 3.931127 6.868042 1.094537 2.769305 3.442018 7.834575 2.138984 8.466292 8.618160 4.152773 5.864817 9.226728 3.855307 10.706230 6.298575 5.025119 6.514972 0.000000 5.935005 6.312157 7.222688 5.007958 9.361700 9.300364 7.461640 3.414244 8.018631 5.421676 3.886486 3.474314 6.167606 2.197215 7.384108 4.674531 6.045375 2.765227 1.094768 4.949558 7.113103 4.156394 8.317124 8.221192 2.164230 7.325083 8.361527 6.297756 10.554692 5.962795 5.620955 5.332251 2.574319 0.000000 5.504540 6.742891 4.693716 8.929365 2.760809 2.299612 3.833598 6.799060 2.562605 4.802371 5.880172 6.256110 3.445547 7.526726 2.151990 5.777771 3.879832 8.228872 8.271893 6.667776 3.450471 7.884119 1.091860 2.180738 7.927560 5.804091 5.193970 9.477274 2.544016 4.875587 4.951512 4.973040 9.239296 9.275645 0.000000 4.414934 7.559841 6.142706 7.049287 8.577019 8.843567 7.217806 2.102061 7.576077 4.512912 3.322304 3.901669 5.344541 3.449462 6.749316 5.331235 5.016885 4.679831 2.178771 6.174036 6.154654 5.903306 7.657678 7.428780 1.093904 8.193703 7.425285 8.264309 9.868058 5.293704 5.930677 4.061956 4.896467 2.523210 8.705272 0.000000 1.015380 7.095543 4.979271 7.918406 6.655755 6.097985 4.803154 1.840029 4.957892 1.962651 2.254684 3.681936 2.951684 4.502112 4.239760 4.649081 3.114328 5.894555 4.258128 5.987769 4.425907 6.529983 5.274555 5.372281 3.117047 7.082328 6.453776 8.837573 7.725703 2.765296 4.558615 2.630229 6.662517 5.228818 6.230060 3.475249 0.000000 6.109896 2.139248 8.250080 4.859995 7.960805 4.412412 2.785493 6.288833 3.792583 4.803409 4.964771 4.201885 5.027858 5.205621 4.699658 2.834346 6.236228 5.145612 6.538912 2.771051 7.034889 4.136950 5.718171 6.812025 6.957805 1.104692 9.274947 4.675965 8.161719 4.047882 2.286291 6.793259 6.144774 7.380072 5.838385 8.033092 6.643512 0.000000 7.673761 2.051982 8.992954 4.739860 8.415509 5.267916 4.221897 7.637648 4.904375 6.286889 6.321801 5.359565 6.222813 6.133425 5.724057 3.933335 7.269569 5.731382 7.549177 3.326221 7.834548 4.467758 6.434452 7.460916 8.165010 1.099455 9.813248 4.302226 8.459527 5.673355 3.622265 7.889774 6.605523 8.269927 6.391735 9.258706 8.167422 1.809158 0.000000 6.252420 2.131427 7.195032 4.807233 6.682868 4.023443 3.011609 6.302827 3.458488 4.834331 4.979608 4.203049 4.534121 5.184756 4.030583 2.854355 5.514575 5.116416 6.519847 2.770972 6.028435 4.116580 4.717038 5.681920 6.956349 1.105619 8.029790 4.923229 6.855747 4.398367 2.355595 6.192542 6.109102 7.352060 4.805970 8.034000 6.750610 1.801440 1.807920 0.000000 6.952251 8.724824 2.136979 9.565658 2.627924 7.071371 7.502425 6.900123 6.610990 6.509073 6.705213 7.108005 5.163636 7.661108 5.262402 7.381517 4.053591 8.401232 7.805689 8.132038 2.809013 8.636483 4.391308 3.077165 7.442365 8.580533 1.102616 10.678102 3.854284 7.325380 7.260403 4.400103 9.020316 8.447286 5.013794 7.829825 6.982560 8.973769 9.319156 7.579561 0.000000 6.949044 9.789780 2.041987 10.352958 3.863992 8.188368 8.410879 6.759421 7.598946 6.827876 6.918905 7.542183 5.707475 7.948302 6.151767 8.122076 4.362186 8.853823 7.763272 8.989147 3.344595 9.348656 5.492066 4.122994 7.189893 9.765813 1.100414 11.581704 5.205688 7.793949 8.098554 4.313686 9.373537 8.316515 6.266716 7.325780 6.780924 10.054005 10.608453 8.838715 1.810469 0.000000 6.795255 9.826698 2.136079 10.870305 2.470638 7.168672 7.834495 7.234735 6.821888 6.694882 7.171061 7.876311 5.370328 8.573137 5.450727 8.238561 4.226151 9.509048 8.589503 9.190815 2.911453 9.810413 4.503190 3.121280 7.954006 9.530639 1.100726 11.956266 3.679352 7.529216 7.974277 4.561487 10.187269 9.306030 5.090032 8.218509 6.882889 9.751378 10.316893 8.527555 1.800936 1.812347 0.000000 9.828427 3.872872 11.051284 2.050327 11.636352 9.806500 8.090050 8.393720 8.965590 8.545942 7.584380 6.156342 8.947841 5.655700 9.219702 5.495706 9.560325 4.308391 6.779862 4.137580 10.352985 3.336409 10.074753 10.618743 8.042077 5.203368 11.905782 1.100746 12.166091 8.284455 6.247404 9.626575 4.255180 6.798593 10.461857 8.944925 9.791646 5.740592 5.211825 5.915871 11.412088 12.303082 12.766914 0.000000 8.875904 2.301954 10.100619 2.137364 10.334188 8.170645 6.597766 7.832777 7.435703 7.506904 6.806913 5.421636 7.767216 5.348176 7.828358 4.423056 8.517369 4.238246 6.683184 3.045717 9.248841 2.905226 8.647927 9.327653 7.775311 3.484467 10.948628 1.100083 10.728624 7.139888 4.952520 8.762977 4.625147 6.984383 8.924756 8.789270 9.004558 4.120148 3.405536 4.233170 10.431258 11.481206 11.716706 1.814269 0.000000 8.590853 3.038035 10.541936 2.136620 11.125160 8.747091 6.840705 7.391342 7.870001 7.367152 6.514437 5.159672 7.973477 4.888855 8.267133 4.434327 8.766720 3.776292 6.085844 3.214561 9.715286 2.742463 9.295166 9.979008 7.203391 4.271486 11.557471 1.105623 11.652861 6.961380 5.103252 8.847723 4.031523 6.295867 9.693230 8.150345 8.621797 4.504632 4.443350 5.146050 11.186682 12.020049 12.350436 1.807440 1.804270 0.000000 7.436776 8.044316 4.908709 9.982786 2.133614 4.469748 6.006935 8.367499 4.811113 6.739724 7.568179 7.817835 5.233861 8.886063 4.207820 7.374618 5.147969 9.455281 9.581500 8.051455 4.142717 9.106630 2.852603 2.783535 9.325807 7.233515 4.713688 10.607070 1.106680 6.993206 6.732163 6.151706 10.359783 10.473767 2.338419 10.039721 8.005461 7.551067 7.660063 6.141811 4.220756 5.785959 4.462089 11.475348 9.990074 11.029114 0.000000 8.117804 9.666359 4.833984 11.425675 2.049515 5.857874 7.418095 9.113044 6.167440 7.683552 8.530629 8.975332 6.153535 9.982017 5.345952 8.749064 5.738741 10.677921 10.476422 9.529644 4.480065 10.498381 3.928444 3.326844 10.060287 8.930793 4.239498 12.168609 1.099506 8.096411 8.157787 6.614461 11.531851 11.335911 3.637322 10.625444 8.607974 9.206852 9.418591 7.838020 3.927645 5.222931 3.630547 13.023177 11.617691 12.597611 1.805371 0.000000 6.977713 8.974401 4.869455 11.002523 2.131702 4.347376 6.095735 8.365525 4.796125 6.607860 7.691056 8.239159 5.164679 9.417392 4.168304 7.948190 5.076776 10.197293 9.970660 8.854168 4.099979 9.973309 2.829163 2.758328 9.474343 8.080984 4.806606 11.644440 1.106359 6.871861 7.200196 6.062796 11.145423 10.929322 2.337540 10.090724 7.621494 8.168339 8.608034 7.044191 4.717485 5.873523 4.244620 12.586754 11.089833 11.931359 1.810549 1.806186 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2215040 0.1062590 0.0913966</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= 309 309 309 309 309 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 23005 NPrTT= 119010 LenC2= 18884 LenP2D= 57414.</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= 330 RedAO= T EigKep= 2.25D-04 NBF= 330</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330</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= 312 312 313 314 314 MxSgAt= 49 MxSgA2= 49.</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">-1407.78571668139</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1407.36185697176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.423859709623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1407.79740430365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.435547331885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.25340231093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.544001992723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.20046042684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.947058115913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.17195210907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.028508317772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.24812580250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076173693432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.27064863601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022522833508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.27219100961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001542373608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.27257156664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000380557027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.27260153592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029969280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.27260338300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001847082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.27245953220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000143850801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.27247063562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011103413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.27246410818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006527439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.27247110433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006996149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.27247150021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000395886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.27247150817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.27247150933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.27247150950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.27247150957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.27247150952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000050</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">-1408.27247151</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.403528193398e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.924787662378e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.297234119947e+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=      349308 IEndB=      349308 NGot=   402653184 MDV=   402429747</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402429747 LenY=   402320406</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.00780146e+00 1.49455771e+00 -9.61823471e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">0.009994412 -0.030790522 0.001868904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003988849 0.000974058 0.004987350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000558014 -0.003301089 -0.004834343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004668921 0.002141480 -0.000707058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003664779 0.006022090 0.002315794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043631980 0.082564858 0.026426656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.060792066 -0.041928871 0.054938924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003120856 -0.007426148 -0.006061516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019512691 -0.028520187 -0.064442803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009219661 0.005788038 0.019270739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002819468 0.005087254 0.007909545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009248206 -0.001734279 0.006192526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010189555 -0.000420998 0.008668994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014954036 0.004915486 -0.006361201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011041331 0.005919338 -0.009301394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016188284 -0.012295105 -0.001837248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003280817 -0.003151274 0.003997318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010501559 -0.013791714 -0.011510295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004850928 0.003151392 0.000051031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019928927 0.006154165 -0.007289866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011451654 -0.003235916 0.012327778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005551963 -0.004617827 -0.003981513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000720972 0.008433269 0.011796286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003930798 -0.012293231 -0.009623315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010441577 -0.008753151 -0.004970180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003515894 0.009218400 0.002651824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002619123 -0.010162991 -0.016368568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016034168 0.009572080 0.000346925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006052793 -0.001911563 -0.011252004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003460006 0.000450148 -0.024153185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004706967 0.003795903 -0.001806620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001126328 0.004109812 0.000590165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002970146 0.001490094 -0.000058929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003264525 -0.000534899 -0.003587834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001878932 -0.002844830 -0.000416117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001490099 0.000574375 -0.000207102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004620522 0.001658807 -0.003037118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003704305 -0.006093637 0.004459274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005380497 -0.000177603 0.006498643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004571247 -0.000110744 0.001173564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002993738 0.001958628 -0.003924340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005005022 0.001641445 -0.005250060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004215907 0.000884538 -0.003119878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002935523 0.004841635 0.005282301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000986642 0.004028717 0.003962448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001681147 0.002696930 0.004902999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002773012 0.007198385 0.002852133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003631105 0.007006747 0.003397945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003460807 0.001818505 0.007232422</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.082564858</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014467881</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">-1408.31257865553</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.31280609738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000227441849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.31280615150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.31280531794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000833561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.31314028619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000334968241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.31312984944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010436741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.31313869733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008847886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.31314208204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003384715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.31314795859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005876546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.31314803329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.31314803545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.31314803550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.31314803561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.31314803558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</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">-1408.31314804</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.401914215410e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.868829887476e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.270154891098e+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=      349308 IEndB=      349308 NGot=   402653184 MDV=   402429747</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402429747 LenY=   402320406</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="330">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330</array>
                     <array dataType="xsd:string" dictRef="x:label" size="330">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="330">-18.818042 -18.812559 -18.807159 -18.793506 -18.793213 -18.793087 -18.736210 -14.204640 -14.009206 -9.994954 -9.993295 -9.981173 -9.979317 -9.972570 -9.970007 -9.957532 -9.956704 -9.954326 -9.953544 -9.944089 -9.943661 -9.938035 -9.932563 -9.932523 -9.930480 -9.919679 -9.917208 -9.913297 -9.912133 -1.099781 -0.999214 -0.986126 -0.980927 -0.962731 -0.942737 -0.920637 -0.867962 -0.813630 -0.789445 -0.743960 -0.730728 -0.718708 -0.709385 -0.685956 -0.677090 -0.668390 -0.652332 -0.640115 -0.625807 -0.601587 -0.579345 -0.568563 -0.566701 -0.547357 -0.532782 -0.503455 -0.493454 -0.488434 -0.481941 -0.478489 -0.471533 -0.458707 -0.455440 -0.447821 -0.437344 -0.435227 -0.434629 -0.422155 -0.418063 -0.415889 -0.412855 -0.408508 -0.405056 -0.403184 -0.399815 -0.398084 -0.385774 -0.380752 -0.375531 -0.368419 -0.366978 -0.362461 -0.354764 -0.347395 -0.336986 -0.321940 -0.319061 -0.309085 -0.306575 -0.302137 -0.295869 -0.286883 -0.286536 -0.273383 -0.264946 -0.262176 -0.254514 -0.251878 -0.238470 -0.231461 -0.224067 -0.206473 -0.203515 -0.200181 -0.199094 -0.131841 -0.084121 -0.055543 -0.052893 -0.038192 -0.017923 0.007984 0.021679 0.034911 0.038650 0.053216 0.059412 0.072142 0.073725 0.080915 0.095398 0.101043 0.101697 0.110182 0.115107 0.117661 0.122808 0.126233 0.128753 0.135638 0.146313 0.148885 0.149741 0.152110 0.159334 0.163834 0.167036 0.168059 0.171439 0.173872 0.175270 0.180110 0.181895 0.184507 0.192546 0.200034 0.202595 0.208138 0.213536 0.214628 0.218801 0.220326 0.227784 0.233238 0.236058 0.244614 0.246931 0.250777 0.252528 0.256265 0.264019 0.266194 0.270049 0.276939 0.283164 0.286183 0.291080 0.292317 0.299636 0.305117 0.306941 0.309775 0.312505 0.315045 0.324855 0.329606 0.333818 0.337419 0.346379 0.353605 0.354179 0.368250 0.369560 0.373751 0.376859 0.381811 0.390988 0.396715 0.399722 0.403310 0.406121 0.411495 0.415528 0.419332 0.423651 0.425821 0.428309 0.432469 0.451348 0.464172 0.468304 0.474429 0.481081 0.482832 0.487329 0.501512 0.513485 0.517857 0.527294 0.545196 0.547913 0.559451 0.573227 0.582109 0.591813 0.594608 0.602306 0.614115 0.618098 0.624868 0.634686 0.643426 0.657242 0.669179 0.674844 0.682324 0.703149 0.710573 0.713574 0.726558 0.735645 0.737855 0.744617 0.751391 0.764885 0.780639 0.790812 0.805915 0.819959 0.822368 0.825991 0.841206 0.846649 0.861280 0.870263 0.874486 0.879466 0.888827 0.896551 0.912338 0.919664 0.924268 0.933085 0.948965 0.954420 0.989022 0.997956 1.012112 1.021166 1.027375 1.030998 1.036760 1.050253 1.053506 1.063385 1.066252 1.073772 1.084121 1.089551 1.092064 1.095131 1.111768 1.122714 1.127527 1.134807 1.154703 1.173640 1.180057 1.185140 1.197298 1.217254 1.224911 1.237788 1.251826 1.278272 1.306820 1.344115 1.351845 1.361015 1.394745 1.409695 1.468225 1.500277 1.516130 1.615746 1.738910 1.754756 1.769159 1.784230 1.795681 1.808932 22.239834 22.348229 22.472799 22.497017 22.508565 22.513070 22.516923 22.544463 22.554555 22.589140 22.596690 22.631114 22.665751 22.691208 22.692617 22.708919 22.733320 22.741306 22.781995 22.809207 31.361493 31.546212 41.461522 41.533011 41.542349 41.547749 41.551759 41.562699 41.578686</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="330">29.116343 29.116310 29.116313 29.116734 29.116925 29.116959 29.117416 22.046985 22.045574 15.955687 15.955611 15.955492 15.955866 15.953323 15.958215 15.957447 15.958192 15.953412 15.958015 15.958569 15.954475 15.955375 15.953446 15.952320 15.951972 15.952212 15.953471 15.952794 15.951462 2.479083 2.482425 2.490457 2.625643 2.606273 2.811313 2.309596 1.976659 1.665092 1.630630 1.897017 1.691736 1.750899 1.729646 1.733753 1.768624 1.713981 1.659638 1.647041 1.748850 1.884315 1.636802 1.645864 1.532203 1.709355 1.821507 1.849664 1.559086 1.521610 1.799291 1.733723 1.524404 1.750760 1.735995 1.561104 1.327274 1.585489 2.245796 1.210887 1.227048 1.284694 1.546898 1.336825 1.312539 1.263355 1.421766 1.387561 1.406986 1.307104 1.298620 1.350669 1.437753 1.229113 1.366086 1.598293 1.276274 1.621207 2.133219 1.754069 1.987414 1.584434 1.842309 1.650164 2.062761 2.057167 1.646046 2.385554 2.251294 1.983118 1.939539 2.258646 1.981462 2.055838 1.953302 1.632401 2.065176 2.534218 1.637936 1.671812 1.624965 1.976090 1.556692 2.032132 2.043599 1.923336 2.013812 2.038569 2.666579 1.887238 1.534774 1.345154 1.608718 1.712178 1.744526 1.577336 1.548119 1.388368 1.770270 1.595771 1.559630 1.659635 1.795997 1.560978 1.157889 1.636553 1.648184 1.721146 1.674328 1.572001 1.278398 1.501072 1.436820 1.320982 1.735805 2.048151 1.578003 1.332323 2.255581 1.463889 2.390209 1.634162 1.850367 2.063450 1.650550 1.310686 1.521598 1.533556 1.581467 1.647444 1.398691 1.713643 1.848670 1.519630 1.583159 1.859977 1.841452 1.694286 1.622009 1.600722 1.840580 1.685628 1.754322 2.108065 2.009603 1.949411 1.785140 1.577120 1.271106 1.695974 1.980852 2.108787 1.854617 2.309906 2.003992 1.658546 2.068874 1.841199 2.010870 1.949655 2.119254 1.761433 2.239225 2.047464 2.258876 1.726240 2.238532 1.811571 1.854176 1.979288 1.985260 2.142052 1.855663 1.864498 1.938514 2.111710 1.918061 2.287485 1.938213 2.131719 2.300635 2.123538 2.429556 2.379409 2.756602 3.008859 2.240073 2.326531 2.384750 2.377294 2.813695 2.385706 2.228483 2.483128 2.222805 2.417651 2.473959 2.364622 2.299996 2.473581 2.384492 2.698540 2.610976 2.559960 2.598554 2.448465 2.563484 2.623245 2.345794 2.622654 2.484796 2.651413 2.584782 2.673311 2.617655 2.684833 2.746906 2.828697 2.732181 2.802695 2.476244 2.664781 2.607634 2.769723 2.653140 2.705142 2.814336 2.733858 2.692870 2.927155 2.755898 2.695203 2.623183 2.723227 2.677507 2.702235 2.791869 2.800799 2.607997 2.836786 2.694690 2.712062 2.706216 2.744165 2.832058 2.867653 2.881338 2.872297 2.974283 2.780465 2.967474 2.999412 3.016683 2.990835 3.158490 3.081608 3.107997 3.036677 3.112151 3.033222 2.919821 3.179345 3.428500 3.097189 3.857225 3.784440 4.640057 5.379806 5.246524 5.354574 5.210695 5.353382 5.300653 57.410723 57.406921 57.403886 57.390650 57.392075 57.391775 57.391103 57.409235 57.411955 57.405765 57.402712 57.409795 57.404575 57.399384 57.392267 57.401699 57.397696 57.397821 57.387882 57.385386 80.066027 80.069332 105.851478 105.842869 105.839896 105.842259 105.840939 105.841071 105.842455</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.401914215410D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT41775S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-16T04:59:05.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O O O O N N C C C C C C C C C C C C C C C C C C C C 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="49">-0.417137 -0.289492 -0.224708 -0.241611 -0.286791 -0.199037 -0.243298 -0.057564 0.042115 -0.411743 0.030632 0.248325 0.589914 0.513369 0.073875 -0.548766 -0.477557 -0.603528 -0.368312 0.194536 0.153447 0.182560 -0.552536 0.266405 -0.394222 -0.541533 -0.500987 -0.500804 -0.536599 0.297056 0.282919 0.293542 0.262888 0.241286 0.293947 0.238046 0.356743 0.231967 0.232534 0.260953 0.238080 0.227567 0.238043 0.221785 0.236076 0.234655 0.234760 0.242893 0.235308</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="100">-18.79309 -18.73621 -14.20464 -14.00921 -9.99495 -9.99330 -9.98117 -9.97932 -9.97257 -9.97001 -9.95753 -9.95670 -9.95433 -9.95354 -9.94409 -9.94366 -9.93804 -9.93256 -9.93252 -9.93048 -9.91968 -9.91721 -9.91330 -9.91213 -1.09978 -0.99921 -0.98613 -0.98093 -0.96273 -0.94274 -0.92064 -0.86796 -0.81363 -0.78945 -0.74396 -0.73073 -0.71871 -0.70939 -0.68596 -0.67709 -0.66839 -0.65233 -0.64012 -0.62581 -0.60159 -0.57935 -0.56856 -0.56670 -0.54736 -0.53278 -0.50345 -0.49345 -0.48843 -0.48194 -0.47849 -0.47153 -0.45871 -0.45544 -0.44782 -0.43734 -0.43523 -0.43463 -0.42215 -0.41806 -0.41589 -0.41285 -0.40851 -0.40506 -0.40318 -0.39981 -0.39808 -0.38577 -0.38075 -0.37553 -0.36842 -0.36698 -0.36246 -0.35476 -0.34739 -0.33699 -0.32194 -0.31906 -0.30908 -0.30658 -0.30214 -0.29587 -0.28688 -0.28654 -0.27338 -0.26495 -0.26218 -0.25451 -0.25188 -0.23847 -0.23146 -0.22407 -0.20647 -0.20351 -0.20018 -0.19909</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="225">-0.13184 -0.08412 -0.05554 -0.05289 -0.03819 -0.01792 0.00798 0.02168 0.03491 0.03865 0.05322 0.05941 0.07214 0.07373 0.08092 0.09540 0.10104 0.10170 0.11018 0.11511 0.11766 0.12281 0.12623 0.12875 0.13564 0.14631 0.14889 0.14974 0.15211 0.15933 0.16383 0.16704 0.16806 0.17144 0.17387 0.17527 0.18011 0.18190 0.18451 0.19255 0.20003 0.20260 0.20814 0.21354 0.21463 0.21880 0.22033 0.22778 0.23324 0.23606 0.24461 0.24693 0.25078 0.25253 0.25627 0.26402 0.26619 0.27005 0.27694 0.28316 0.28618 0.29108 0.29232 0.29964 0.30512 0.30694 0.30978 0.31250 0.31505 0.32485 0.32961 0.33382 0.33742 0.34638 0.35361 0.35418 0.36825 0.36956 0.37375 0.37686 0.38181 0.39099 0.39671 0.39972 0.40331 0.40612 0.41150 0.41553 0.41933 0.42365 0.42582 0.42831 0.43247 0.45135 0.46417 0.46830 0.47443 0.48108 0.48283 0.48733 0.50151 0.51349 0.51786 0.52729 0.54520 0.54791 0.55945 0.57323 0.58211 0.59181 0.59461 0.60231 0.61411 0.61810 0.62487 0.63469 0.64343 0.65724 0.66918 0.67484 0.68232 0.70315 0.71057 0.71357 0.72656 0.73564 0.73786 0.74462 0.75139 0.76488 0.78064 0.79081 0.80592 0.81996 0.82237 0.82599 0.84121 0.84665 0.86128 0.87026 0.87449 0.87947 0.88883 0.89655 0.91234 0.91966 0.92427 0.93309 0.94897 0.95442 0.98902 0.99796 1.01211 1.02117 1.02738 1.03100 1.03676 1.05025 1.05351 1.06339 1.06625 1.07377 1.08412 1.08955 1.09206 1.09513 1.11177 1.12271 1.12753 1.13481 1.15470 1.17364 1.18006 1.18514 1.19730 1.21725 1.22491 1.23779 1.25183 1.27827 1.30682 1.34411 1.35184 1.36101 1.39474 1.40969 1.46822 1.50028 1.51613 1.61575 1.73891 1.75476 1.76916 1.78423 1.79568 1.80893 22.23983 22.34823 22.47280 22.49702 22.50856 22.51307 22.51692 22.54446 22.55455 22.58914 22.59669 22.63111 22.66575 22.69121 22.69262 22.70892 22.73332 22.74131 22.78200 22.80921 31.36149 31.54621 41.46152 41.53301 41.54235 41.54775 41.55176 41.56270 41.57869</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="330">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                  <bond atomRefs2="a29 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.22319999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H20N2O7/c1-26-15-7-11-5-6-21-19(12(11)8-16(15)27-2)20(23)13-9-17(28-3)18(29-4)10-14(13)22(24)25/h5-10,20,23H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,29,19,25,18,16,17,23,14,12,13,15,22,20,21,24,11,10,8,9,1,6,7,4,2,3,5/E:(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1/rA:49OOOOOO1O1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s1;s8s10;s11;s10;s12;s9s13;s12;s13;s14;s14;s2s16;s3s17;s4s18s20;s15;s5s21s23;s8s19;s2;s3;s4;s5;s10;s16;s17;s18;s19;s23;s25;s1;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000286871</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H20N2O7)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.97712"
                        y3="-3.10216"
                        z3="0.25131"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.73192"
                        y3="2.33763"
                        z3="2.07145"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.74402"
                        y3="-0.25242"
                        z3="-3.48226"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.08202"
                        y3="2.1420"
                        z3="0.45848"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.48979"
                        y3="1.56113"
                        z3="-1.98142"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.00275"
                        y3="0.97356"
                        z3="2.75615"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.91288"
                        y3="0.07993"
                        z3="2.68273"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.11843"
                        y3="-2.69508"
                        z3="-1.1573"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.03445"
                        y3="0.41123"
                        z3="2.10357"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.40654"
                        y3="-1.77752"
                        z3="0.4726"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.95349"
                        y3="-1.70257"
                        z3="-0.25565"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.95297"
                        y3="-0.69976"
                        z3="-0.01455"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.40409"
                        y3="-0.73527"
                        z3="-0.08499"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.16459"
                        y3="-0.76112"
                        z3="-0.80586"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.19768"
                        y3="0.18037"
                        z3="0.66491"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.80748"
                        y3="0.33389"
                        z3="0.9626"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.67389"
                        y3="-0.80724"
                        z3="-1.46723"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.18485"
                        y3="0.21043"
                        z3="-0.58044"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.29902"
                        y3="-1.81568"
                        z3="-1.76635"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.81796"
                        y3="1.28059"
                        z3="1.16037"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.65746"
                        y3="-0.0313"
                        z3="-2.11623"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.04213"
                        y3="1.21383"
                        z3="0.38082"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.23036"
                        y3="0.93903"
                        z3="0.05211"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.47565"
                        y3="0.84974"
                        z3="-1.32394"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.2760"
                        y3="-2.75279"
                        z3="-1.90473"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.49097"
                        y3="2.45934"
                        z3="2.85402"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.51361"
                        y3="0.61914"
                        z3="-4.39508"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.52838"
                        y3="2.65718"
                        z3="1.77198"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.35639"
                        y3="2.41354"
                        z3="-1.15829"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.27015"
                        y3="-1.63687"
                        z3="1.55547"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.89398"
                        y3="0.36817"
                        z3="1.56371"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.1071"
                        y3="-1.50728"
                        z3="-2.08823"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.11513"
                        y3="0.18406"
                        z3="-1.15655"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.20345"
                        y3="-1.89014"
                        z3="-2.3787"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.82678"
                        y3="1.58606"
                        z3="0.69848"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.34558"
                        y3="-3.58087"
                        z3="-2.61611"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.4084"
                        y3="-3.48297"
                        z3="-0.49871"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.31196"
                        y3="1.55973"
                        z3="3.46965"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.64631"
                        y3="3.33751"
                        z3="3.49704"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.62296"
                        y3="2.62301"
                        z3="2.18906"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.21596"
                        y3="1.67425"
                        z3="-4.27719"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.24425"
                        y3="0.25174"
                        z3="-5.39676"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.59535"
                        y3="0.51788"
                        z3="-4.2185"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.4795"
                        y3="3.16672"
                        z3="1.55432"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.79183"
                        y3="3.35804"
                        z3="2.19208"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.69843"
                        y3="1.82479"
                        z3="2.47951"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.77716"
                        y3="3.22303"
                        z3="-0.67459"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.08354"
                        y3="2.84414"
                        z3="-1.86167"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.88306"
                        y3="1.81827"
                        z3="-0.38868"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
               </bondArray>
               <formula concise="C20H20N2O7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.22319999999974</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/C20H20N2O7/c1-26-15-7-11-5-6-21-19(12(11)8-16(15)27-2)20(23)13-9-17(28-3)18(29-4)10-14(13)22(24)25/h5-10,20,23H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,29,19,25,18,16,17,23,14,12,13,15,22,20,21,24,11,10,8,9,1,6,7,4,2,3,5/E:(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1/rA:49OOOOOO1O1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s1;s8s10;s11;s10;s12;s9s13;s12;s13;s14;s14;s2s16;s3s17;s4s18s20;s15;s5s21s23;s8s19;s2;s3;s4;s5;s10;s16;s17;s18;s19;s23;s25;s1;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/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-13686.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=000286871-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000286871</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="49">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000268 0.000069 0.132159 0.024725</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.898116e-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">2788.4476642520</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">330</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">776</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">330</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">105</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">105</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.977124"
                                 y3="-3.102165"
                                 z3="0.25131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.731924"
                                 y3="2.337633"
                                 z3="2.071452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.744018"
                                 y3="-0.252417"
                                 z3="-3.482261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.082025"
                                 y3="2.141998"
                                 z3="0.45848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.48979"
                                 y3="1.561127"
                                 z3="-1.98142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.00275"
                                 y3="0.973555"
                                 z3="2.756154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.912883"
                                 y3="0.079929"
                                 z3="2.682726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.118434"
                                 y3="-2.695079"
                                 z3="-1.157296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.034453"
                                 y3="0.41123"
                                 z3="2.103569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.406537"
                                 y3="-1.777521"
                                 z3="0.472601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.953485"
                                 y3="-1.702571"
                                 z3="-0.255654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.952966"
                                 y3="-0.699763"
                                 z3="-0.014554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.404094"
                                 y3="-0.735266"
                                 z3="-0.084988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.164592"
                                 y3="-0.761121"
                                 z3="-0.805855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.197685"
                                 y3="0.180365"
                                 z3="0.664909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.807483"
                                 y3="0.333893"
                                 z3="0.962595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.673891"
                                 y3="-0.807235"
                                 z3="-1.467229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.184854"
                                 y3="0.210428"
                                 z3="-0.58044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.299017"
                                 y3="-1.815676"
                                 z3="-1.766347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.817957"
                                 y3="1.280592"
                                 z3="1.160365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.657461"
                                 y3="-0.0313"
                                 z3="-2.116229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.042133"
                                 y3="1.213831"
                                 z3="0.380817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.230362"
                                 y3="0.939027"
                                 z3="0.052113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.475649"
                                 y3="0.849742"
                                 z3="-1.323935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.275996"
                                 y3="-2.752791"
                                 z3="-1.904726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.49097"
                                 y3="2.459339"
                                 z3="2.854016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.513607"
                                 y3="0.619136"
                                 z3="-4.395076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.528375"
                                 y3="2.657183"
                                 z3="1.771978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.356389"
                                 y3="2.413542"
                                 z3="-1.158291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.270148"
                                 y3="-1.636869"
                                 z3="1.555472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.893978"
                                 y3="0.368165"
                                 z3="1.563708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.107104"
                                 y3="-1.507277"
                                 z3="-2.08823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.115132"
                                 y3="0.184055"
                                 z3="-1.156547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.203446"
                                 y3="-1.890139"
                                 z3="-2.378704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.826784"
                                 y3="1.586057"
                                 z3="0.69848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.345582"
                                 y3="-3.580869"
                                 z3="-2.616113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.408395"
                                 y3="-3.482966"
                                 z3="-0.498713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.311959"
                                 y3="1.559728"
                                 z3="3.469645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.646307"
                                 y3="3.337511"
                                 z3="3.497043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.622964"
                                 y3="2.623009"
                                 z3="2.189057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.215957"
                                 y3="1.674251"
                                 z3="-4.277185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.244246"
                                 y3="0.251737"
                                 z3="-5.396761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.595349"
                                 y3="0.517876"
                                 z3="-4.218503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.479501"
                                 y3="3.166718"
                                 z3="1.554315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.79183"
                                 y3="3.358041"
                                 z3="2.192076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.698426"
                                 y3="1.82479"
                                 z3="2.479513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.777161"
                                 y3="3.223028"
                                 z3="-0.674588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.083545"
                                 y3="2.844137"
                                 z3="-1.861672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.883058"
                                 y3="1.818273"
                                 z3="-0.388677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a26 a38" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                        </bondArray>
                        <formula concise="C20H20N2O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.22319999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H20N2O7/c1-26-15-7-11-5-6-21-19(12(11)8-16(15)27-2)20(23)13-9-17(28-3)18(29-4)10-14(13)22(24)25/h5-10,20,23H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,29,19,25,18,16,17,23,14,12,13,15,22,20,21,24,11,10,8,9,1,6,7,4,2,3,5/E:(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1/rA:49OOOOOO1O1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s1;s8s10;s11;s10;s12;s9s13;s12;s13;s14;s14;s2s16;s3s17;s4s18s20;s15;s5s21s23;s8s19;s2;s3;s4;s5;s10;s16;s17;s18;s19;s23;s25;s1;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 6.830912 0.000000 5.018220 8.218152 0.000000 8.016075 2.857084 9.083480 0.000000 6.250616 8.317565 2.930731 9.894957 0.000000 5.195084 5.934308 6.363000 8.485762 5.000114 0.000000 4.005201 4.330762 6.439765 6.718506 6.061557 2.274094 0.000000 2.557587 6.193251 5.127436 6.458955 7.088487 6.764475 5.154870 0.000000 4.110079 5.141051 5.669692 7.506406 4.902864 1.296023 1.305030 5.497553 0.000000 1.459185 5.416711 4.840526 6.744416 5.817366 4.418524 2.931068 2.413299 3.178175 0.000000 2.437853 4.990142 5.117174 5.686435 6.577175 5.646630 3.910846 1.351014 4.354522 1.544549 0.000000 3.798374 3.766161 5.855490 4.253278 7.105582 5.919116 4.012023 2.446138 4.649759 2.639344 1.436216 0.000000 2.428500 5.585659 3.683749 7.116442 4.288519 3.680742 2.926785 3.369549 2.549821 1.546713 2.554013 3.357986 0.000000 4.873592 4.250691 6.506428 3.701782 8.084822 7.330288 5.431700 2.837334 6.072003 3.926892 2.465369 1.448434 4.625279 0.000000 3.526448 5.561764 4.205330 7.542201 3.763417 2.377096 2.394241 4.752395 1.466181 2.660547 3.784542 4.296999 1.424960 5.639464 0.000000 4.479560 2.469641 6.388792 3.774387 7.058964 5.173429 3.228582 3.760771 4.008525 3.098394 2.522029 1.429836 3.543269 2.483589 4.019149 0.000000 2.950519 6.467122 2.348052 7.618972 3.715214 4.772216 4.311417 3.384833 3.790153 2.512087 3.028638 3.908440 1.410163 4.883693 2.407431 4.396155 0.000000 6.189596 3.697099 7.526225 2.369648 8.890252 7.960959 6.054106 4.263527 6.776725 5.112896 3.769190 2.475883 5.690004 1.426763 6.502969 2.836916 6.012231 0.000000 4.900140 5.683333 6.473516 4.877720 8.492030 8.242881 6.413086 2.428834 6.955664 4.329604 2.792222 2.475054 5.110138 1.432725 6.333160 3.780535 5.082936 2.509219 0.000000 5.868354 1.398148 7.405380 2.522036 7.959440 6.043297 4.204562 4.905700 5.019094 4.496936 3.792180 2.459766 4.841519 2.855656 5.158744 1.398717 5.607136 2.458467 4.287649 0.000000 4.225989 7.224541 1.386517 8.441090 2.431343 4.986890 5.107435 4.719391 4.288434 3.849414 4.392473 5.110765 2.488461 6.012156 2.826822 5.435830 1.410917 7.016720 6.227844 6.514394 0.000000 6.620992 2.416159 7.945131 1.396030 8.859712 7.438436 5.580027 5.117947 6.366863 5.361649 4.295375 2.860556 5.803218 2.465503 6.331200 2.471117 6.338210 1.396854 3.786878 1.452845 7.257420 0.000000 4.631198 6.448464 3.761365 8.408808 2.471523 2.713823 3.609554 5.794948 2.432538 3.940867 4.957553 5.436632 2.481392 6.672484 1.420390 5.155099 2.789343 7.477727 7.316282 6.158494 2.443656 7.285104 0.000000 4.933720 7.230244 2.531484 8.836329 1.402440 4.109269 4.818061 5.805095 3.743945 4.421482 5.222332 5.795283 2.887660 6.852451 2.456981 5.779775 2.452027 7.723005 7.293578 6.779886 1.439929 7.717240 1.400588 0.000000 3.918334 6.475359 5.825893 6.116985 8.024440 7.967096 6.264022 1.379106 6.682621 3.714676 2.360389 2.809274 4.574376 2.442104 5.934665 4.238945 4.424726 3.765387 1.394240 5.094770 5.638284 4.906836 6.912215 6.811533 0.000000 6.617847 1.472136 8.089323 4.328392 7.743237 4.733989 3.386656 6.541975 4.145664 5.217533 5.223067 4.292093 5.217724 5.154321 4.857169 2.862722 6.273756 4.910204 6.549240 2.453323 6.936577 3.765161 5.696752 6.686807 7.101281 0.000000 6.470760 9.152916 1.478209 9.988043 2.768757 7.178209 7.559748 6.551568 6.668096 6.252370 6.517672 7.128246 4.986112 7.706229 5.246677 7.556454 3.740505 8.601441 7.697426 8.449210 2.519761 8.958349 4.467667 3.080021 7.147813 8.998971 0.000000 8.820660 2.830536 10.222783 1.479838 10.754207 8.751188 6.997250 7.528276 7.896241 7.521846 6.636894 5.219610 7.938272 4.890552 8.188543 4.460697 8.623647 3.650415 6.123418 3.100877 9.452725 2.495498 9.089855 9.691438 7.305063 4.184565 11.132997 0.000000 7.182476 8.709639 4.396892 10.566370 1.468042 4.789161 6.320119 8.247505 5.067962 6.687739 7.587598 8.026673 5.166005 9.099990 4.276511 7.755267 4.902004 9.809329 9.652568 8.572029 3.765516 9.598978 2.856442 2.451549 9.246700 7.936437 4.134310 11.274925 0.000000 2.085125 5.007528 5.780614 6.642965 6.367273 3.965232 2.152024 3.226000 2.758241 1.100452 2.186726 2.878434 2.188568 4.259136 2.794788 2.924373 3.434459 5.274625 4.879077 4.266624 4.664601 5.301139 4.202166 4.974882 4.438592 4.643993 7.142731 7.218631 7.045579 0.000000 4.155310 2.741287 6.251555 4.680572 6.555612 4.119820 2.144768 4.103378 2.978089 2.736023 2.757094 2.180100 3.035934 3.470707 3.225134 1.094076 4.142716 3.930918 4.652165 2.167234 5.129740 3.467746 4.429558 5.259661 4.866249 2.528696 7.415989 5.173066 7.117579 2.318495 0.000000 2.834433 6.842837 2.489475 7.622877 4.568268 5.763337 5.031795 2.688965 4.702321 2.668648 2.764507 3.783681 2.167298 4.522015 3.408413 4.603505 1.094051 5.764439 4.428614 5.807899 2.140771 6.325762 3.882486 3.427782 3.609757 6.849075 3.954039 8.733471 5.856111 3.740836 4.567085 0.000000 7.063773 4.553851 8.207661 2.538296 9.738135 9.046134 7.147575 4.925749 7.861077 6.082001 4.657282 3.476288 6.670360 2.195666 7.536246 3.931127 6.868043 1.094537 2.769306 3.442018 7.834575 2.138984 8.466293 8.618160 4.152774 5.864817 9.226728 3.855307 10.706230 6.298575 5.025119 6.514972 0.000000 5.935005 6.312157 7.222688 5.007958 9.361700 9.300364 7.461639 3.414244 8.018632 5.421676 3.886486 3.474314 6.167606 2.197215 7.384108 4.674531 6.045375 2.765227 1.094768 4.949558 7.113102 4.156394 8.317124 8.221191 2.164229 7.325083 8.361526 6.297756 10.554692 5.962795 5.620954 5.332251 2.574319 0.000000 5.504539 6.742890 4.693715 8.929364 2.760808 2.299611 3.833598 6.799060 2.562605 4.802371 5.880172 6.256109 3.445546 7.526726 2.151990 5.777771 3.879831 8.228872 8.271892 6.667775 3.450471 7.884118 1.091860 2.180738 7.927560 5.804090 5.193970 9.477273 2.544017 4.875587 4.951512 4.973040 9.239296 9.275645 0.000000 4.414935 7.559841 6.142706 7.049287 8.577020 8.843567 7.217807 2.102062 7.576078 4.512912 3.322304 3.901670 5.344541 3.449462 6.749316 5.331235 5.016886 4.679831 2.178772 6.174037 6.154654 5.903306 7.657679 7.428780 1.093904 8.193704 7.425284 8.264309 9.868058 5.293704 5.930677 4.061956 4.896467 2.523210 8.705272 0.000000 1.015380 7.095543 4.979271 7.918406 6.655755 6.097985 4.803153 1.840028 4.957893 1.962651 2.254684 3.681936 2.951684 4.502112 4.239760 4.649080 3.114328 5.894555 4.258128 5.987769 4.425907 6.529983 5.274555 5.372280 3.117047 7.082328 6.453776 8.837574 7.725703 2.765296 4.558614 2.630229 6.662517 5.228818 6.230060 3.475249 0.000000 6.109896 2.139248 8.250080 4.859995 7.960804 4.412412 2.785493 6.288833 3.792583 4.803408 4.964771 4.201884 5.027858 5.205621 4.699658 2.834346 6.236228 5.145612 6.538912 2.771051 7.034888 4.136950 5.718171 6.812025 6.957805 1.104692 9.274947 4.675965 8.161719 4.047883 2.286291 6.793258 6.144774 7.380072 5.838384 8.033092 6.643512 0.000000 7.673760 2.051982 8.992954 4.739860 8.415509 5.267916 4.221896 7.637648 4.904374 6.286889 6.321801 5.359565 6.222813 6.133425 5.724057 3.933335 7.269569 5.731382 7.549176 3.326221 7.834547 4.467758 6.434452 7.460915 8.165010 1.099454 9.813247 4.302226 8.459527 5.673355 3.622264 7.889773 6.605523 8.269927 6.391735 9.258706 8.167421 1.809158 0.000000 6.252421 2.131427 7.195032 4.807233 6.682868 4.023444 3.011609 6.302827 3.458488 4.834331 4.979608 4.203049 4.534121 5.184757 4.030583 2.854356 5.514576 5.116417 6.519847 2.770972 6.028435 4.116580 4.717038 5.681920 6.956350 1.105619 8.029790 4.923229 6.855748 4.398368 2.355596 6.192542 6.109103 7.352061 4.805970 8.034001 6.750610 1.801440 1.807919 0.000000 6.952251 8.724824 2.136979 9.565658 2.627924 7.071371 7.502425 6.900123 6.610990 6.509073 6.705213 7.108005 5.163636 7.661108 5.262401 7.381518 4.053590 8.401232 7.805689 8.132038 2.809013 8.636483 4.391308 3.077164 7.442366 8.580533 1.102616 10.678102 3.854283 7.325380 7.260403 4.400103 9.020316 8.447286 5.013794 7.829825 6.982560 8.973768 9.319156 7.579561 0.000000 6.949044 9.789779 2.041987 10.352957 3.863992 8.188368 8.410879 6.759420 7.598946 6.827876 6.918905 7.542183 5.707475 7.948302 6.151766 8.122076 4.362185 8.853823 7.763272 8.989146 3.344595 9.348655 5.492066 4.122993 7.189894 9.765813 1.100414 11.581704 5.205687 7.793949 8.098554 4.313686 9.373537 8.316515 6.266716 7.325780 6.780924 10.054004 10.608452 8.838715 1.810469 0.000000 6.795254 9.826697 2.136078 10.870304 2.470639 7.168672 7.834495 7.234735 6.821888 6.694882 7.171061 7.876310 5.370328 8.573137 5.450726 8.238561 4.226150 9.509048 8.589502 9.190814 2.911453 9.810412 4.503190 3.121280 7.954006 9.530639 1.100726 11.956265 3.679352 7.529215 7.974277 4.561487 10.187269 9.306030 5.090032 8.218509 6.882889 9.751377 10.316892 8.527555 1.800936 1.812347 0.000000 9.828427 3.872873 11.051284 2.050328 11.636352 9.806501 8.090051 8.393720 8.965590 8.545942 7.584380 6.156342 8.947841 5.655700 9.219702 5.495706 9.560326 4.308391 6.779862 4.137580 10.352984 3.336409 10.074753 10.618743 8.042077 5.203369 11.905782 1.100747 12.166092 8.284456 6.247404 9.626575 4.255180 6.798593 10.461857 8.944925 9.791646 5.740592 5.211826 5.915872 11.412088 12.303082 12.766914 0.000000 8.875904 2.301955 10.100619 2.137365 10.334188 8.170645 6.597765 7.832777 7.435702 7.506904 6.806913 5.421636 7.767217 5.348176 7.828358 4.423056 8.517370 4.238246 6.683184 3.045718 9.248841 2.905227 8.647927 9.327653 7.775312 3.484466 10.948628 1.100083 10.728625 7.139889 4.952520 8.762977 4.625147 6.984384 8.924756 8.789271 9.004558 4.120147 3.405536 4.233170 10.431258 11.481206 11.716706 1.814270 0.000000 8.590852 3.038035 10.541935 2.136620 11.125160 8.747091 6.840705 7.391341 7.870000 7.367151 6.514436 5.159671 7.973477 4.888854 8.267133 4.434327 8.766720 3.776291 6.085843 3.214561 9.715285 2.742463 9.295166 9.979007 7.203390 4.271486 11.557471 1.105623 11.652862 6.961380 5.103251 8.847722 4.031523 6.295867 9.693229 8.150345 8.621796 4.504632 4.443350 5.146050 11.186682 12.020049 12.350435 1.807440 1.804271 0.000000 7.436776 8.044316 4.908708 9.982786 2.133614 4.469749 6.006935 8.367499 4.811113 6.739725 7.568179 7.817835 5.233861 8.886063 4.207820 7.374619 5.147969 9.455281 9.581499 8.051455 4.142717 9.106629 2.852603 2.783536 9.325807 7.233515 4.713688 10.607070 1.106680 6.993206 6.732164 6.151706 10.359783 10.473767 2.338420 10.039721 8.005461 7.551067 7.660062 6.141810 4.220755 5.785959 4.462089 11.475348 9.990074 11.029114 0.000000 8.117804 9.666359 4.833983 11.425675 2.049514 5.857874 7.418096 9.113043 6.167440 7.683552 8.530629 8.975332 6.153535 9.982017 5.345952 8.749065 5.738741 10.677921 10.476422 9.529644 4.480066 10.498381 3.928444 3.326844 10.060287 8.930793 4.239498 12.168609 1.099506 8.096411 8.157787 6.614461 11.531852 11.335911 3.637322 10.625444 8.607974 9.206852 9.418591 7.838021 3.927645 5.222931 3.630547 13.023177 11.617691 12.597611 1.805371 0.000000 6.977713 8.974402 4.869455 11.002523 2.131701 4.347377 6.095736 8.365525 4.796126 6.607860 7.691057 8.239159 5.164679 9.417392 4.168304 7.948191 5.076776 10.197293 9.970660 8.854168 4.099980 9.973309 2.829163 2.758329 9.474344 8.080985 4.806606 11.644441 1.106359 6.871861 7.200197 6.062796 11.145424 10.929322 2.337541 10.090725 7.621494 8.168339 8.608034 7.044192 4.717485 5.873523 4.244619 12.586754 11.089833 11.931359 1.810550 1.806186 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H20N2O7</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.987965"
                                 y3="1.686005"
                                 z3="2.869012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.299984"
                                 y3="-2.319043"
                                 z3="-0.628765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.620368"
                                 y3="2.047918"
                                 z3="-1.387983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.08951"
                                 y3="-0.481555"
                                 z3="-1.887399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.797104"
                                 y3="-0.633395"
                                 z3="-1.510605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.058479"
                                 y3="-3.270027"
                                 z3="1.737354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.112045"
                                 y3="-2.131508"
                                 z3="2.03176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.639533"
                                 y3="2.919673"
                                 z3="1.329347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.337173"
                                 y3="-2.20369"
                                 z3="1.587963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.32524"
                                 y3="0.789924"
                                 z3="1.927175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.775857"
                                 y3="1.58287"
                                 z3="1.189303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.842306"
                                 y3="0.98691"
                                 z3="0.434165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.396772"
                                 y3="0.262801"
                                 z3="0.944179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.777881"
                                 y3="1.879466"
                                 z3="-0.218523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.908926"
                                 y3="-1.064484"
                                 z3="0.863399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.020255"
                                 y3="-0.426246"
                                 z3="0.308647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.048346"
                                 y3="1.231632"
                                 z3="0.153371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.858563"
                                 y3="1.320249"
                                 z3="-0.963544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.593192"
                                 y3="3.291907"
                                 z3="-0.064888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.082752"
                                 y3="-0.951686"
                                 z3="-0.433931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.142997"
                                 y3="0.948702"
                                 z3="-0.690653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.033456"
                                 y3="-0.060962"
                                 z3="-1.076996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.041125"
                                 y3="-1.373499"
                                 z3="0.06331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.668156"
                                 y3="-0.391835"
                                 z3="-0.714388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.535814"
                                 y3="3.765699"
                                 z3="0.710598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.336263"
                                 y3="-3.252153"
                                 z3="-0.022354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.580513"
                                 y3="1.940841"
                                 z3="-2.506803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.908767"
                                 y3="-1.651822"
                                 z3="-1.501118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.361118"
                                 y3="-1.988534"
                                 z3="-1.485441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.116746"
                                 y3="-0.042486"
                                 z3="2.495274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.315669"
                                 y3="-1.094496"
                                 z3="0.812634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.708525"
                                 y3="2.270896"
                                 z3="0.190821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.586601"
                                 y3="1.969446"
                                 z3="-1.460048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.284286"
                                 y3="3.992531"
                                 z3="-0.544504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.404328"
                                 y3="-2.402916"
                                 z3="0.086591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.368398"
                                 y3="4.83572"
                                 z3="0.864394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.669833"
                                 y3="2.607104"
                                 z3="2.583766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.30217"
                                 y3="-3.140106"
                                 z3="1.076112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.701997"
                                 y3="-4.253037"
                                 z3="-0.29304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.323212"
                                 y3="-3.092317"
                                 z3="-0.435359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.219438"
                                 y3="1.231436"
                                 z3="-3.269778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.619807"
                                 y3="2.96138"
                                 z3="-2.916517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.571622"
                                 y3="1.624701"
                                 z3="-2.147143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.779531"
                                 y3="-1.606775"
                                 z3="-2.172969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.34957"
                                 y3="-2.588731"
                                 z3="-1.641416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.237897"
                                 y3="-1.566696"
                                 z3="-0.449059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.63681"
                                 y3="-2.729784"
                                 z3="-1.873601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.239252"
                                 y3="-1.943932"
                                 z3="-2.145595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.672728"
                                 y3="-2.269667"
                                 z3="-0.461774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a26 a38" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                        </bondArray>
                        <formula concise="C20H20N2O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.22319999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H20N2O7/c1-26-15-7-11-5-6-21-19(12(11)8-16(15)27-2)20(23)13-9-17(28-3)18(29-4)10-14(13)22(24)25/h5-10,20,23H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,27,29,19,25,18,16,17,23,14,12,13,15,22,20,21,24,11,10,8,9,1,6,7,4,2,3,5/E:(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1/rA:49OOOOOO1O1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s1;s8s10;s11;s10;s12;s9s13;s12;s13;s14;s14;s2s16;s3s17;s4s18s20;s15;s5s21s23;s8s19;s2;s3;s4;s5;s10;s16;s17;s18;s19;s23;s25;s1;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2215040 0.1062590 0.0913966</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= 23005 NPrTT= 119010 LenC2= 18884 LenP2D= 57414.</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= 330 RedAO= T EigKep= 2.25D-04 NBF= 330</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330</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= 312 312 313 314 314 MxSgAt= 49 MxSgA2= 49.</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">-1407.82264874071</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1407.90877299970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086124258994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1407.75672826677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.152044732933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1406.36730486588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.389423400889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.24246919144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.875164325560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.15180881578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.090660375667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.28064773342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128838917646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.30837602132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027728287894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.31220564414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003829622823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.31302320785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000817563714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.31308822864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065020788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.31309393321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005704565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.31309426986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000336649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.31309291029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001359564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.31309130226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001608031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.31307096428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000020337982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.31308001486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009050583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.31307955654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000458321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.31308001748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000460944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.31308005152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.31308005397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.31308005410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.31308005434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.31308005430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000044</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">-1408.31308005</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.401914476661e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.868830464768e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.270155243801e+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=      349852 IEndB=      349852 NGot=   402653184 MDV=   402429203</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402429203 LenY=   402319862</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=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 402652360 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= 690000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 2.36D-14 1.00D-09 XBig12= 1.28D+03 1.42D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 2.36D-14 1.00D-09 XBig12= 6.64D+02 7.70D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 2.36D-14 1.00D-09 XBig12= 2.64D+00 9.93D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 2.36D-14 1.00D-09 XBig12= 1.51D-03 2.42D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">122 vectors produced by pass 4 Test12= 2.36D-14 1.00D-09 XBig12= 2.91D-07 3.25D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 2.36D-14 1.00D-09 XBig12= 4.58D-11 1.05D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.36D-14 1.00D-09 XBig12= 1.17D-14 9.34D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 733 with 150 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 291.03 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">333.125 -17.060 333.466 5.038 -8.500 206.487</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">607.559 -85.857 820.307 15.370 -57.724 443.294</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">PT12409S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-16T05:51:05.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="105">-18.81803 -18.81255 -18.80717 -18.79350 -18.79322 -18.79309 -18.73621 -14.20464 -14.00921 -9.99496 -9.99329 -9.98117 -9.97931 -9.97256 -9.97000 -9.95754 -9.95670 -9.95432 -9.95354 -9.94409 -9.94365 -9.93804 -9.93256 -9.93252 -9.93047 -9.91967 -9.91721 -9.91329 -9.91213 -1.09978 -0.99921 -0.98613 -0.98092 -0.96273 -0.94274 -0.92064 -0.86796 -0.81363 -0.78944 -0.74396 -0.73073 -0.71871 -0.70938 -0.68595 -0.67709 -0.66839 -0.65233 -0.64011 -0.62581 -0.60159 -0.57934 -0.56856 -0.56670 -0.54735 -0.53278 -0.50345 -0.49345 -0.48843 -0.48194 -0.47849 -0.47153 -0.45871 -0.45544 -0.44782 -0.43734 -0.43523 -0.43463 -0.42215 -0.41806 -0.41588 -0.41285 -0.40851 -0.40505 -0.40318 -0.39981 -0.39808 -0.38577 -0.38075 -0.37553 -0.36842 -0.36698 -0.36246 -0.35477 -0.34739 -0.33699 -0.32194 -0.31906 -0.30908 -0.30658 -0.30213 -0.29587 -0.28688 -0.28653 -0.27338 -0.26494 -0.26218 -0.25451 -0.25188 -0.23847 -0.23146 -0.22407 -0.20647 -0.20351 -0.20018 -0.19909</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="225">-0.13184 -0.08412 -0.05554 -0.05289 -0.03819 -0.01791 0.00800 0.02169 0.03491 0.03865 0.05322 0.05942 0.07215 0.07373 0.08093 0.09541 0.10105 0.10169 0.11019 0.11512 0.11766 0.12281 0.12623 0.12876 0.13566 0.14632 0.14889 0.14975 0.15212 0.15935 0.16384 0.16704 0.16806 0.17145 0.17387 0.17528 0.18011 0.18191 0.18451 0.19255 0.20008 0.20260 0.20814 0.21354 0.21463 0.21880 0.22032 0.22783 0.23325 0.23609 0.24463 0.24694 0.25079 0.25256 0.25627 0.26403 0.26619 0.27005 0.27696 0.28318 0.28620 0.29110 0.29235 0.29962 0.30510 0.30696 0.30978 0.31252 0.31505 0.32486 0.32961 0.33391 0.33747 0.34640 0.35361 0.35421 0.36825 0.36959 0.37375 0.37686 0.38180 0.39101 0.39672 0.39974 0.40331 0.40615 0.41152 0.41557 0.41934 0.42366 0.42584 0.42835 0.43252 0.45137 0.46415 0.46830 0.47444 0.48109 0.48284 0.48735 0.50153 0.51350 0.51789 0.52730 0.54520 0.54791 0.55942 0.57323 0.58211 0.59186 0.59460 0.60229 0.61414 0.61812 0.62487 0.63471 0.64343 0.65721 0.66918 0.67486 0.68231 0.70313 0.71058 0.71357 0.72656 0.73565 0.73785 0.74461 0.75141 0.76489 0.78064 0.79080 0.80592 0.81996 0.82240 0.82598 0.84122 0.84665 0.86129 0.87026 0.87449 0.87947 0.88883 0.89653 0.91234 0.91964 0.92427 0.93309 0.94898 0.95441 0.98902 0.99794 1.01211 1.02116 1.02737 1.03100 1.03674 1.05026 1.05351 1.06338 1.06626 1.07378 1.08411 1.08954 1.09207 1.09512 1.11177 1.12271 1.12753 1.13481 1.15471 1.17363 1.18004 1.18515 1.19730 1.21726 1.22495 1.23777 1.25183 1.27830 1.30684 1.34414 1.35189 1.36104 1.39476 1.40972 1.46822 1.50027 1.51611 1.61574 1.73890 1.75474 1.76917 1.78423 1.79569 1.80892 22.23984 22.34823 22.47280 22.49702 22.50856 22.51307 22.51692 22.54446 22.55456 22.58914 22.59669 22.63111 22.66575 22.69121 22.69262 22.70892 22.73332 22.74131 22.78200 22.80921 31.36149 31.54621 41.46152 41.53302 41.54236 41.54774 41.55175 41.56270 41.57869</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O O O O N N C C C C C C C C C C C C C C C C C C C C 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="49">-0.438275 -0.280363 -0.253353 -0.277494 -0.279401 -0.217564 -0.257419 -0.142344 0.010104 -0.378718 0.043266 0.280129 0.579287 0.497458 0.134123 -0.585297 -0.483009 -0.584013 -0.371620 0.207741 0.192296 0.195573 -0.546397 0.250208 -0.391416 -0.534977 -0.493116 -0.505822 -0.535108 0.302765 0.299938 0.298779 0.262321 0.240733 0.294794 0.245769 0.371833 0.251444 0.237707 0.231282 0.230919 0.233136 0.244772 0.230645 0.257621 0.217257 0.229701 0.246727 0.237382</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O O O O N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.066442 -0.280363 -0.253353 -0.277494 -0.279401 -0.217564 -0.257419 -0.142344 0.010104 -0.075953 0.043266 0.280129 0.579287 0.497458 0.134123 -0.285359 -0.184230 -0.321692 -0.130888 0.207741 0.192296 0.195573 -0.251603 0.250208 -0.145648 0.185455 0.215711 0.199701 0.178702</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.07323589e-01 -3.97486980e-01 -2.37224342e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.33125253e+02 -1.70598988e+01 3.33466379e+02 5.03790826e+00 -8.50021735e+00 2.06487005e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.7405 -0.0013 -0.0009 -0.0009 2.0270 5.2326 13.2595 17.0413 21.4727</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="141">12.7611 16.7885 21.4382 29.1220 36.7045 52.6507 65.0592 91.1884 103.1504 110.8071 121.8227 131.2855 138.6506 150.7888 160.5039 170.0751 175.7408 178.6564 204.7898 206.2480 218.2144 244.8570 252.4480 263.5226 281.5643 286.3268 300.9774 308.5544 328.2721 340.7196 362.2280 377.5116 387.6262 433.1630 453.0147 459.7199 461.3227 472.7639 482.8456 521.7180 557.7927 562.2028 594.1419 607.5611 627.7116 643.5540 664.5772 678.7553 683.9584 707.9223 718.4095 724.4244 731.2395 735.4894 743.0303 784.4194 806.8021 823.2729 837.2883 875.0776 877.5777 898.8652 909.4619 913.1831 913.7725 923.0968 962.8220 970.1026 979.6288 986.0416 1025.2494 1047.7016 1084.5442 1107.4982 1107.9221 1109.1040 1112.5568 1126.6513 1136.8569 1148.0712 1153.3961 1162.6909 1163.4785 1171.4849 1202.7320 1207.2401 1226.3953 1241.2280 1263.1108 1267.5762 1268.5410 1285.7430 1294.5978 1324.3507 1329.5943 1378.8179 1379.8371 1393.2080 1409.4224 1410.8343 1425.9746 1432.7767 1436.5556 1446.5870 1447.1338 1452.5132 1458.0598 1460.1088 1461.0449 1464.7290 1467.6197 1469.8011 1471.9336 1474.5661 1498.6831 1509.1420 1545.6158 1550.7412 1577.2200 1613.1715 1627.5180 2970.1926 2982.7401 2989.8682 3005.7853 3062.6357 3071.6670 3079.4797 3100.9678 3117.2523 3132.1754 3133.8383 3134.7041 3135.0771 3139.1250 3141.2749 3155.2741 3157.8445 3162.0921 3167.4827 3186.0145</array>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.744699</scalar>
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                  </module>
               </property>
               <property dictRef="cc:forces">
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2007</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.6884 20.3029 3.1346</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">26.3760 -1.0608 -25.3152 1.6884 20.3029 3.1346</array>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8685.3110 -3769.1029 -2106.6223 -55.5327 304.7948 -70.3038 102.5272 185.2140 -67.8201 -2044.6618 -1957.8538 -1040.7479 23.0759 83.0338 -68.2939</array>
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</module>
