<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000115311</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="1.06902"
                        y3="1.96544"
                        z3="-1.14116"/>
                  <atom elementType="P"
                        id="a2"
                        x3="-0.38061"
                        y3="2.31134"
                        z3="1.56498"/>
                  <atom elementType="P"
                        id="a3"
                        x3="2.19068"
                        y3="1.45877"
                        z3="3.20941"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.32485"
                        y3="-1.17349"
                        z3="0.95513"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.49641"
                        y3="-3.4321"
                        z3="0.57481"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.30869"
                        y3="1.07549"
                        z3="-0.53578"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.11306"
                        y3="1.92742"
                        z3="-0.03079"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.66204"
                        y3="0.04638"
                        z3="-0.96177"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.76989"
                        y3="3.41969"
                        z3="-0.88488"/>
                  <atom elementType="O"
                        id="a10"
                        x3="0.60048"
                        y3="1.64546"
                        z3="-2.49234"/>
                  <atom elementType="O"
                        id="a11"
                        x3="1.1098"
                        y3="2.14079"
                        z3="2.12201"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-1.10067"
                        y3="0.95443"
                        z3="2.08071"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-1.05302"
                        y3="3.59121"
                        z3="1.6939"/>
                  <atom elementType="O"
                        id="a14"
                        x3="1.62168"
                        y3="-0.03402"
                        z3="3.4520"/>
                  <atom elementType="O"
                        id="a15"
                        x3="3.35114"
                        y3="1.20531"
                        z3="2.08571"/>
                  <atom elementType="O"
                        id="a16"
                        x3="2.4598"
                        y3="2.2620"
                        z3="4.38346"/>
                  <atom elementType="N"
                        id="a17"
                        x3="-0.80676"
                        y3="-2.04239"
                        z3="0.57148"/>
                  <atom elementType="N"
                        id="a18"
                        x3="-2.97448"
                        y3="-1.42687"
                        z3="1.08498"/>
                  <atom elementType="N"
                        id="a19"
                        x3="-0.67336"
                        y3="-1.04526"
                        z3="-1.72066"/>
                  <atom elementType="N"
                        id="a20"
                        x3="-2.80122"
                        y3="0.03836"
                        z3="-2.39651"/>
                  <atom elementType="N"
                        id="a21"
                        x3="-0.93627"
                        y3="-0.0300"
                        z3="-3.85707"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.67478"
                        y3="-2.69024"
                        z3="-0.33112"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.5299"
                        y3="-1.21729"
                        z3="0.14895"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.57471"
                        y3="-2.4232"
                        z3="0.87185"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.26923"
                        y3="-3.28906"
                        z3="-0.1857"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.38545"
                        y3="-0.27944"
                        z3="-1.05483"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-1.29661"
                        y3="-1.34452"
                        z3="-0.54684"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.88422"
                        y3="-2.02283"
                        z3="1.54832"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.65758"
                        y3="-0.98668"
                        z3="-0.21394"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.38633"
                        y3="-0.29445"
                        z3="-1.21662"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-1.47132"
                        y3="-0.33373"
                        z3="-2.61125"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.39045"
                        y3="0.76685"
                        z3="-2.00883"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.08751"
                        y3="-2.78561"
                        z3="-1.35573"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.32836"
                        y3="-0.8803"
                        z3="0.85112"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.62004"
                        y3="-2.86062"
                        z3="1.90139"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.32794"
                        y3="-4.35033"
                        z3="0.13234"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.72931"
                        y3="-3.28072"
                        z3="-1.15656"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.50417"
                        y3="-0.55711"
                        z3="-1.68149"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.30424"
                        y3="-0.28586"
                        z3="-1.67784"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.43893"
                        y3="-3.17783"
                        z3="0.49254"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.75788"
                        y3="-2.47617"
                        z3="2.52236"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.20405"
                        y3="4.23543"
                        z3="-0.90776"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.42439"
                        y3="0.68887"
                        z3="-4.38614"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.07881"
                        y3="0.07967"
                        z3="-3.8935"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.36998"
                        y3="0.89322"
                        z3="-1.53324"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.44371"
                        y3="0.15367"
                        z3="-2.91387"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.89921"
                        y3="1.7239"
                        z3="-2.21042"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.07291"
                        y3="0.81108"
                        z3="1.87949"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.48537"
                        y3="-0.62061"
                        z3="2.61876"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.19344"
                        y3="1.5739"
                        z3="1.15685"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a40" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a42" order="S"/>
                  <bond atomRefs2="a12 a48" order="S"/>
                  <bond atomRefs2="a14 a49" order="S"/>
                  <bond atomRefs2="a15 a50" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
               </bondArray>
               <formula concise="C 11 H 18 N 5 O 13 P 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">503.06468299999995</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/C11H18N5O13P3/c1-25-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(17)6(27-7)3-26-31(21,22)29-32(23,24)28-30(18,19)20/h4-7,17-19,21,23H,2-3,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,25,26,28,22,23,24,29,27,30,31,21,18,19,20,17,5,14,15,16,9,10,12,13,8,6,4,11,7,3,1,2/E:(18,19)/CRV:4.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2,20.1,22.1,24.1,30.4,31.4,32.4/rA:50P4P4P4OOOOOOO1OOO1OOO1NN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s2;;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;;;s5;s4s22;s4s17;s22s24;s6s23;s17s19;s17s18;s18s27;s8s20s29;s19s20s21;s8;s22;s23;s24;s25;s25;s26;s26;s5;s28;s9;s21;s21;s32;s32;s32;s12;s14;s15;/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-29133.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=000115311.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000115311</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 8 8 9 12 14 15 17 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 28 29 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">6 7 9 10 7 11 12 13 11 14 15 16 23 24 22 40 26 30 32 42 48 49 50 24 27 28 28 29 27 31 30 31 31 43 44 23 25 33 26 34 25 35 36 37 38 39 29 41 30 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.6417 1.6223 1.6345 1.4655 1.663 1.6002 1.6204 1.4515 1.6781 1.6159 1.6351 1.4478 1.4505 1.4599 1.4304 0.9797 1.453 1.3448 1.4649 0.993 1.0031 1.0281 1.0117 1.4641 1.4063 1.4545 1.3261 1.4076 1.3623 1.3915 1.3584 1.3976 1.3895 1.0173 1.0216 1.556 1.5347 1.1087 1.5328 1.1154 1.5331 1.1195 1.1095 1.1109 1.1165 1.1101 1.4461 1.0818 1.4197 1.0962 1.0945 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">6 6 6 7 7 9 7 7 7 11 11 12 11 11 11 14 14 15 23 22 1 1 30 1 2 2 3 3 24 24 27 28 27 30 31 31 43 5 5 5 23 23 25 4 4 4 22 22 26 4 4 4 17 17 25 22 22 22 24 24 36 6 6 6 23 23 38 17 17 19 17 17 18 18 18 27 8 8 20 19 19 20 8 8 8 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 8 9 11 12 14 15 17 17 17 18 19 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">7 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 24 40 26 2 32 42 3 48 49 50 27 28 28 29 31 31 43 44 44 23 25 33 25 33 33 22 26 34 26 34 34 17 25 35 25 35 35 24 36 37 36 37 37 23 38 39 38 39 39 19 29 29 18 41 41 27 30 30 20 29 29 20 21 21 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">106.566 95.7793 117.5841 103.06 113.141 118.4191 99.1828 100.5788 111.3047 102.3479 119.6382 120.2818 104.2377 94.2906 114.8185 102.1151 117.1461 120.7557 111.6731 111.3957 114.4353 140.2311 117.4433 118.876 150.3209 119.1116 116.8802 117.6366 128.3801 124.3799 105.627 106.1325 113.6693 118.5625 115.8489 115.9792 112.4784 110.4287 105.2887 109.0774 104.7651 113.6545 113.2614 106.1067 109.8596 103.6331 110.223 114.4298 112.1471 105.8948 106.8598 105.1405 115.6459 109.1772 113.2872 105.0627 110.6057 111.0616 111.4986 112.2361 106.4647 107.1571 113.0002 104.4543 111.2858 111.0518 109.6861 129.41 105.519 125.0703 112.3603 120.8347 126.7958 110.3002 133.5211 116.1782 120.738 118.4672 120.7833 125.697 117.6987 116.4877 101.0057 109.859 109.787 112.3253 112.3438 111.065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="118">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">7 9 10 6 9 10 6 7 10 11 12 13 7 12 13 7 11 13 14 15 16 11 15 16 11 14 16 24 24 24 23 23 23 40 40 40 1 1 1 32 32 30 30 30 27 27 27 28 28 28 24 24 28 28 24 24 27 27 29 29 28 28 31 31 27 27 31 31 30 30 43 43 44 44 5 5 5 25 25 25 33 33 33 5 5 5 23 23 23 33 33 33 4 4 4 22 22 22 34 34 34 4 4 4 17 17 17 35 35 35 17 17 19 19 18 18 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 8 8 8 8 8 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">6 6 6 7 7 7 9 9 9 7 7 7 11 11 11 12 12 12 11 11 11 14 14 14 15 15 15 23 23 23 24 24 24 22 22 22 26 26 26 30 30 32 32 32 24 24 24 24 24 24 27 27 27 27 28 28 28 28 28 28 29 29 27 27 31 31 30 30 31 31 31 31 31 31 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">26 26 26 2 2 2 42 42 42 1 1 1 3 3 3 48 48 48 2 2 2 49 49 49 50 50 50 22 26 34 17 25 35 23 25 33 23 38 39 20 29 45 46 47 4 25 35 4 25 35 19 29 19 29 18 41 18 41 17 41 27 30 17 29 20 21 8 29 19 21 19 20 19 20 4 26 34 4 26 34 4 26 34 24 36 37 24 36 37 24 36 37 6 38 39 6 38 39 6 38 39 22 36 37 22 36 37 22 36 37 18 30 18 30 8 20 8 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">99.4458 -155.0644 -28.7247 57.8398 -42.3465 -171.4294 -163.5195 -54.9978 70.7512 -27.4163 -131.927 99.5058 -125.7697 -22.7219 113.2047 -79.3397 178.7095 43.1444 35.457 139.1178 -94.0343 55.4834 -42.1833 -176.437 6.2699 111.8365 -116.0374 -8.7057 110.428 -129.5689 -130.172 -6.3563 114.3045 -72.8326 174.6009 52.7476 -130.9717 -8.0298 111.136 0.872 179.6495 179.4485 60.6524 -61.7643 60.5666 -57.5475 173.3074 -102.8221 139.0637 9.9187 12.2211 -168.0745 178.0396 -2.256 169.101 -11.9285 2.5573 -178.4722 -1.6524 179.4515 0.1407 179.8727 -179.9841 0.364 -1.5919 -177.5147 179.7313 0.9823 0.963 176.9298 -164.1942 19.5047 -29.0672 154.6316 -92.803 148.3024 20.8144 20.0989 -98.7957 133.7163 144.2461 25.3514 -102.1366 92.9367 -27.5039 -145.4905 -23.5666 -144.0072 98.0062 -147.9641 91.5953 -26.3913 65.6304 -58.3669 179.1302 -177.7922 58.2105 -64.2924 -49.0517 -173.0489 64.4481 18.8549 138.7036 -101.9478 136.4322 -103.7191 15.6295 -96.4579 23.3908 142.7394 1.414 -178.3694 -178.8651 1.3515 -0.5159 178.261 179.204 -2.0191</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">268</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 28920 NPrTT= 145714 LenC2= 24081 LenP2D= 70511.</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= 380 RedAO= T EigKep= 1.20D-03 NBF= 380</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380</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 268</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="144">0.00126 0.00175 0.00427 0.00597 0.00807 0.00875 0.00959 0.01020 0.01146 0.01359 0.01591 0.01709 0.01825 0.01896 0.02014 0.02228 0.02340 0.02419 0.02469 0.02702 0.03078 0.03109 0.03327 0.03478 0.03618 0.04013 0.04303 0.04531 0.04763 0.04940 0.05121 0.05423 0.05629 0.05951 0.06242 0.06581 0.06840 0.07502 0.07711 0.08079 0.08471 0.08944 0.10055 0.10215 0.10644 0.11025 0.11270 0.11613 0.11857 0.12054 0.12880 0.13104 0.13852 0.14207 0.14812 0.15161 0.15530 0.15848 0.15960 0.15998 0.16009 0.16023 0.16044 0.16078 0.16154 0.16265 0.16756 0.16991 0.17596 0.17792 0.19458 0.19839 0.20171 0.21176 0.21901 0.22273 0.23567 0.24520 0.24962 0.24999 0.25052 0.25115 0.25286 0.25583 0.26141 0.26859 0.27916 0.28248 0.28502 0.31012 0.31680 0.31851 0.32100 0.32221 0.32492 0.32615 0.32683 0.32734 0.33706 0.34108 0.34298 0.34304 0.34656 0.35719 0.35786 0.36223 0.36450 0.37715 0.38058 0.38606 0.39919 0.40418 0.41270 0.42012 0.43286 0.43709 0.44139 0.44531 0.44771 0.44833 0.45570 0.45619 0.45853 0.46761 0.47683 0.48361 0.48674 0.49132 0.49967 0.50754 0.51698 0.53059 0.55709 0.57761 0.57956 0.66893 0.71103 0.73793 0.90556 0.96202 1.28694 2.68257 3.19179 6.46243</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.50351771D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00174456 0.00000262 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000111 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="258">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000301 0.000041 0.009469 0.001744</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.663401e-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="52">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 8 8 9 12 14 15 17 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 28 29 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">6 7 9 10 7 11 12 13 11 14 15 16 23 24 22 40 26 30 32 42 48 49 50 24 27 28 28 29 27 31 30 31 31 43 44 23 25 33 26 34 25 35 36 37 38 39 29 41 30 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.7267 1.7129 1.7007 1.5822 1.7663 1.6692 1.7104 1.5754 1.7962 1.6749 1.7059 1.5684 1.4861 1.5078 1.4656 0.9906 1.4982 1.3709 1.4823 0.9912 0.9924 1.0437 1.0143 1.4438 1.4062 1.4206 1.3335 1.4113 1.3601 1.3811 1.3497 1.3855 1.3698 1.0181 1.0274 1.5545 1.5357 1.1079 1.5297 1.1049 1.5447 1.1032 1.1 1.102 1.1072 1.1049 1.4274 1.0886 1.4241 1.0989 1.1026 1.1027</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">6 6 6 7 7 9 7 7 7 11 11 12 11 11 11 14 14 15 23 22 1 1 30 1 2 2 3 3 24 24 27 28 27 30 31 31 43 5 5 5 23 23 25 4 4 4 22 22 26 4 4 4 17 17 25 22 22 22 24 24 36 6 6 6 23 23 38 17 17 19 17 17 18 18 18 27 8 8 20 19 19 20 8 8 8 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 8 9 11 12 14 15 17 17 17 18 19 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">7 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 24 40 26 2 32 42 3 48 49 50 27 28 28 29 31 31 43 44 44 23 25 33 25 33 33 22 26 34 26 34 34 17 25 35 25 35 35 24 36 37 36 37 37 23 38 39 38 39 39 19 29 29 18 41 41 27 30 30 20 29 29 20 21 21 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">109.0628 95.6958 114.0406 105.6217 112.3573 118.5593 97.3037 101.9854 111.6918 103.6007 121.7789 117.1182 104.0766 93.6882 114.9402 107.3978 116.2157 117.5813 110.2949 110.6261 117.3514 134.3832 116.9844 116.5684 146.6158 115.6684 116.0394 113.3956 128.9729 124.805 106.1983 104.3058 112.4211 119.1951 116.5843 119.4397 119.0905 111.5807 105.8026 111.2636 103.0196 111.9124 112.8479 104.1284 110.1912 106.7011 111.3209 112.6081 111.519 110.3795 104.4653 106.3339 115.6869 107.9307 111.6448 103.8165 110.5427 111.2579 111.2015 110.3445 109.5811 107.8685 109.0054 107.2849 110.2268 111.1604 111.1698 128.3585 104.806 126.8175 113.3033 121.3643 125.3311 111.3375 133.5577 115.0955 120.3721 119.255 120.3707 125.8613 118.2524 115.8863 104.0239 110.3812 110.4287 111.3586 111.3806 109.1943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-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 =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="117">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">7 9 10 6 9 10 6 7 10 11 12 13 7 12 13 7 11 13 14 15 16 11 15 16 11 14 16 24 24 24 23 23 23 40 40 40 1 1 1 32 32 30 30 30 27 27 27 28 28 28 24 24 28 28 24 24 27 27 29 29 28 28 31 31 27 27 31 31 30 30 43 43 44 44 5 5 5 25 25 25 33 33 33 5 5 5 23 23 23 33 33 33 4 4 4 22 22 22 34 34 34 4 4 4 17 17 17 35 35 35 17 17 19 19 18 18 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 8 8 8 8 8 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">6 6 6 7 7 7 9 9 9 7 7 7 11 11 11 12 12 12 11 11 11 14 14 14 15 15 15 23 23 23 24 24 24 22 22 22 26 26 26 30 30 32 32 32 24 24 24 24 24 24 27 27 27 27 28 28 28 28 28 28 29 29 27 27 31 31 30 30 31 31 31 31 31 31 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">26 26 26 2 2 2 42 42 42 1 1 1 3 3 3 48 48 48 2 2 2 49 49 49 50 50 50 22 26 34 17 25 35 23 25 33 23 38 39 20 29 45 46 47 4 25 35 4 25 35 19 29 19 29 18 41 18 41 17 41 27 30 17 29 20 21 8 29 19 21 19 20 19 20 4 26 34 4 26 34 4 26 34 24 36 37 24 36 37 24 36 37 6 38 39 6 38 39 6 38 39 22 36 37 22 36 37 22 36 37 18 30 18 30 8 20 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">105.4483 -145.8412 -21.0516 34.6002 -67.2676 162.0582 -158.5185 -46.883 80.1218 4.8379 -100.8008 133.3294 -135.1535 -30.8883 103.6647 -111.1528 148.1819 11.0718 33.806 142.7754 -94.4279 59.8045 -38.7104 -172.7476 -21.054 84.9441 -141.7443 -15.9168 103.5586 -135.2178 -132.4984 -7.513 110.6869 -65.9863 -177.3156 59.7858 -150.2695 -30.5837 89.8937 0.6618 -179.8759 179.8113 60.2563 -60.5841 67.7138 -50.6049 -176.4667 -110.2593 131.422 5.5601 -1.9281 179.5515 176.3389 -2.1814 -179.6248 -0.0241 2.016 -178.3833 -0.8742 179.5438 -0.6012 178.1981 -178.8706 -0.6576 -3.8184 176.1015 179.2742 -0.1821 4.3474 -175.5742 -177.0559 2.8719 -22.0016 157.9263 -80.0198 161.2743 35.1834 33.0616 -85.6443 148.2648 154.5667 35.8608 -90.2301 79.4646 -39.8676 -161.8606 -37.7798 -157.112 80.8951 -158.6485 82.0193 -39.9737 66.3165 -52.5935 -176.326 -178.6769 62.4131 -61.3195 -51.987 -170.897 65.3705 28.1876 147.0686 -91.1135 149.7318 -91.3873 30.4306 -86.3221 32.5589 154.3768 1.794 -177.2452 -176.7567 4.2041 -1.8333 177.629 176.9317</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 =    0.0001|-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 =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="1.069024"
                                 y3="1.965439"
                                 z3="-1.141163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-0.380605"
                                 y3="2.311335"
                                 z3="1.564981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="2.190676"
                                 y3="1.458774"
                                 z3="3.209408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.324848"
                                 y3="-1.173488"
                                 z3="0.95513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.496414"
                                 y3="-3.432103"
                                 z3="0.574812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.308691"
                                 y3="1.075492"
                                 z3="-0.535783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.113059"
                                 y3="1.927421"
                                 z3="-0.030786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.66204"
                                 y3="0.046383"
                                 z3="-0.961765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.769887"
                                 y3="3.419687"
                                 z3="-0.884878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.600478"
                                 y3="1.64546"
                                 z3="-2.492343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="1.109798"
                                 y3="2.140792"
                                 z3="2.122014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.100671"
                                 y3="0.954433"
                                 z3="2.080712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.053017"
                                 y3="3.591211"
                                 z3="1.693904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.621681"
                                 y3="-0.034016"
                                 z3="3.451995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.351137"
                                 y3="1.205308"
                                 z3="2.085707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="2.459803"
                                 y3="2.262001"
                                 z3="4.383461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="-0.806763"
                                 y3="-2.042388"
                                 z3="0.571479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="-2.974484"
                                 y3="-1.426868"
                                 z3="1.08498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a19"
                                 x3="-0.673359"
                                 y3="-1.045255"
                                 z3="-1.720658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a20"
                                 x3="-2.801219"
                                 y3="0.038357"
                                 z3="-2.396506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="-0.936265"
                                 y3="-0.029996"
                                 z3="-3.857068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.674783"
                                 y3="-2.690235"
                                 z3="-0.331116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.529899"
                                 y3="-1.217293"
                                 z3="0.148953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.574708"
                                 y3="-2.423196"
                                 z3="0.871848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.269225"
                                 y3="-3.289062"
                                 z3="-0.1857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.385454"
                                 y3="-0.279435"
                                 z3="-1.054832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.29661"
                                 y3="-1.344516"
                                 z3="-0.546843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.884221"
                                 y3="-2.022826"
                                 z3="1.548318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.65758"
                                 y3="-0.986684"
                                 z3="-0.213942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.386333"
                                 y3="-0.294448"
                                 z3="-1.216621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.471318"
                                 y3="-0.333727"
                                 z3="-2.611248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.39045"
                                 y3="0.766845"
                                 z3="-2.008834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.087511"
                                 y3="-2.785607"
                                 z3="-1.355731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.328357"
                                 y3="-0.880299"
                                 z3="0.851122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.620044"
                                 y3="-2.860616"
                                 z3="1.901392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.327942"
                                 y3="-4.350334"
                                 z3="0.132338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.729309"
                                 y3="-3.280719"
                                 z3="-1.156561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.50417"
                                 y3="-0.557105"
                                 z3="-1.68149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.304235"
                                 y3="-0.285859"
                                 z3="-1.677844">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.43893"
                                 y3="-3.177829"
                                 z3="0.492536">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.757875"
                                 y3="-2.476173"
                                 z3="2.522357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.204049"
                                 y3="4.23543"
                                 z3="-0.907762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.42439"
                                 y3="0.688874"
                                 z3="-4.386144">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.078812"
                                 y3="0.079669"
                                 z3="-3.893498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.36998"
                                 y3="0.893223"
                                 z3="-1.533237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.443713"
                                 y3="0.153674"
                                 z3="-2.913868">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.899208"
                                 y3="1.723899"
                                 z3="-2.210422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.072914"
                                 y3="0.811078"
                                 z3="1.879485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.485368"
                                 y3="-0.620612"
                                 z3="2.618759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.193442"
                                 y3="1.573902"
                                 z3="1.156853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a40" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a42" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a14 a49" order="S"/>
                           <bond atomRefs2="a15 a50" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a26 a38" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                           <bond atomRefs2="a32 a47" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 18 N 5 O 13 P 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">503.06468299999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H18N5O13P3/c1-25-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(17)6(27-7)3-26-31(21,22)29-32(23,24)28-30(18,19)20/h4-7,17-19,21,23H,2-3,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,25,26,28,22,23,24,29,27,30,31,21,18,19,20,17,5,14,15,16,9,10,12,13,8,6,4,11,7,3,1,2/E:(18,19)/CRV:4.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2,20.1,22.1,24.1,30.4,31.4,32.4/rA:50P4P4P4OOOOOOO1OOO1OOO1NN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s2;;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;;;s5;s4s22;s4s17;s22s24;s6s23;s17s19;s17s18;s18s27;s8s20s29;s19s20s21;s8;s22;s23;s24;s25;s25;s26;s26;s5;s28;s9;s21;s21;s32;s32;s32;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">9.4338</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.7328 6.1361 -19.8689 -18.4696 -12.4130 -21.4234</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="1.623404"
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                                 z3="-1.260384">
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                              </property>
                           </atom>
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                                 x3="-0.318796"
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                           </atom>
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                                 z3="1.074019">
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                                 x3="-0.846189"
                                 y3="-2.068058"
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                                 id="a18"
                                 x3="-3.084208"
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                                 x3="-0.768389"
                                 y3="-0.781344"
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                                 x3="-3.006531"
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                                 z3="-2.198482">
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                                 id="a21"
                                 x3="-1.107484"
                                 y3="0.572212"
                                 z3="-3.430212">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="2.676294"
                                 y3="-2.808909"
                                 z3="-0.260399">
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                                 id="a23"
                                 x3="2.62251"
                                 y3="-1.336305"
                                 z3="0.234596">
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                                 id="a24"
                                 x3="0.523443"
                                 y3="-2.479044"
                                 z3="0.804423">
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                                 id="a25"
                                 x3="1.19302"
                                 y3="-3.182403"
                                 z3="-0.396885">
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                                 id="a26"
                                 x3="2.50495"
                                 y3="-0.359699"
                                 z3="-0.936903">
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                                 x3="-1.40158"
                                 y3="-1.324158"
                                 z3="-0.451064">
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                                 id="a28"
                                 x3="-1.910341"
                                 y3="-2.327101"
                                 z3="1.509871">
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                                 x3="-2.790531"
                                 y3="-1.225653"
                                 z3="-0.136961">
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                                 y3="-2.90474"
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                                 y3="-1.07845"
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                                 x3="0.562149"
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                           </atom>
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                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
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                           <bond atomRefs2="a26 a38" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a32 a47" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 18 N 5 O 13 P 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">503.06468299999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H18N5O13P3/c1-25-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(17)6(27-7)3-26-31(21,22)29-32(23,24)28-30(18,19)20/h4-7,17-19,21,23H,2-3,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,25,26,28,22,23,24,29,27,30,31,21,18,19,20,17,5,14,15,16,9,10,12,13,8,6,4,11,7,3,1,2/E:(18,19)/CRV:4.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2,20.1,22.1,24.1,30.4,31.4,32.4/rA:50P4P4P4OOOOOOO1OOO1OOO1NN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s2;;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;;;s5;s4s22;s4s17;s22s24;s6s23;s17s19;s17s18;s18s27;s8s20s29;s19s20s21;s8;s22;s23;s24;s25;s25;s26;s26;s5;s28;s9;s21;s21;s32;s32;s32;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 3.207152 0.000000 4.496645 3.319592 0.000000 4.224111 4.293349 3.562286 0.000000 6.472190 7.289528 5.831189 3.047453 0.000000 1.726720 3.633351 3.571135 2.939857 4.923188 0.000000 1.712858 1.766273 4.244747 4.327741 7.092106 2.801319 0.000000 7.104759 5.987009 8.424171 6.694703 8.939342 7.601098 5.960138 0.000000 1.700742 3.779013 4.524127 5.332833 7.422392 2.541063 2.719434 8.593314 0.000000 1.582158 4.455582 5.989475 4.981291 6.857199 2.776812 2.738391 6.999108 2.822863 0.000000 3.207980 1.669246 1.796172 3.772858 6.525100 2.965637 2.579871 7.339223 3.356720 4.730529 0.000000 4.010585 1.710418 3.697891 3.513754 6.541424 4.048971 2.701846 4.795872 5.043271 4.983422 2.656067 0.000000 4.321974 1.575444 4.402932 5.840134 8.850835 5.060363 2.767448 6.335659 4.566234 5.455515 2.835197 2.804310 0.000000 5.046909 3.734202 1.674934 2.556891 4.843677 3.937874 4.678162 7.627622 5.570264 6.331278 2.737713 3.297917 4.984975 0.000000 3.966246 4.137612 1.705861 3.503892 5.207609 2.700944 4.391777 9.150194 3.800285 5.358707 2.555464 4.663448 5.373825 2.724701 0.000000 5.799419 4.230929 1.568416 5.041073 7.106615 5.027638 5.417934 9.521447 5.512646 7.351399 2.839363 4.763586 4.874972 2.754323 2.801329 0.000000 5.298815 4.792873 5.324432 2.423705 4.385689 4.659273 4.869251 4.654254 6.765288 5.657232 5.076268 3.341057 6.104329 4.072229 5.716458 6.676291 0.000000 6.661692 5.285395 6.563109 4.517811 6.579170 6.446615 5.701435 3.071706 8.114782 6.993352 6.080441 3.609949 6.134384 5.334247 7.382676 7.658851 2.301107 0.000000 3.857044 4.441443 5.973930 3.420131 5.449224 3.902733 3.651549 4.225706 5.543180 3.644250 5.074930 3.577171 5.670249 5.330584 5.991140 7.455945 2.490227 3.656169 0.000000 5.226083 5.119103 7.588922 5.633633 7.826501 5.883771 4.447254 2.360557 6.810741 4.815072 6.347568 4.283972 5.771554 7.030936 7.918998 8.893796 4.098188 3.776542 2.463594 0.000000 3.863144 5.188070 7.404714 5.476721 7.389930 4.742132 3.816909 4.694323 5.428311 2.889007 6.097116 4.930580 6.038666 7.180760 7.247463 8.825580 4.829404 5.499520 2.361143 2.335261 0.000000 5.246777 6.409610 5.527712 2.398509 1.465570 3.845160 5.950229 7.995408 6.353315 5.470636 5.829204 5.743608 7.981518 4.703009 4.832514 6.975974 3.702142 5.994702 4.192537 6.627857 5.983032 0.000000 3.996573 5.059122 4.100178 1.486123 2.498056 2.447679 4.675386 7.699825 4.977181 4.573555 4.331895 4.650922 6.631987 3.543298 3.369211 5.596515 3.564353 5.793915 3.860588 6.275819 5.566517 1.554501 0.000000 5.260800 5.218267 4.911311 1.507844 2.961760 4.193644 5.222713 6.073337 6.586915 5.705429 5.040793 4.033917 6.688829 3.625778 5.002816 6.311125 1.443789 3.673443 3.159049 5.254816 5.468292 2.424340 2.456956 0.000000 5.500606 6.248914 5.962636 2.413177 2.394140 4.408320 5.854344 6.727487 6.875631 5.592733 6.034747 5.247996 7.762921 4.878406 5.648154 7.435097 2.530640 4.721396 3.299394 5.567397 5.347011 1.535652 2.418736 1.544729 0.000000 2.757440 4.674582 4.505039 2.473429 3.819370 1.498235 3.793044 7.445332 3.877937 3.103386 4.174143 4.596188 6.184492 4.366883 3.619894 6.039988 4.065272 6.130688 3.352460 5.665319 4.487174 2.546694 1.529703 3.383816 3.159184 0.000000 4.739028 4.460023 5.805715 3.187840 5.338536 4.550802 4.204564 3.671087 6.341541 4.842199 5.112936 3.143129 5.656413 4.856646 6.133981 7.201189 1.406185 2.344207 1.360149 2.716065 3.543731 4.343949 4.082104 2.572105 3.191858 4.053048 0.000000 6.399650 5.232279 5.833805 3.496746 5.363715 5.849362 5.671859 4.309080 7.801445 6.852315 5.662944 3.567391 6.324486 4.433788 6.556676 6.979424 1.420602 1.333484 3.592623 4.512078 5.784030 4.939961 4.811937 2.538514 3.741405 5.417765 2.260530 0.000000 5.718975 4.804254 6.544440 4.359882 6.563590 5.749256 4.824668 2.411614 7.272886 5.837378 5.759384 3.321650 5.693864 5.552262 7.152913 7.785354 2.245169 1.411294 2.492896 2.406959 4.112234 5.692812 5.426906 3.666008 4.445797 5.425118 1.427427 2.167942 0.000000 5.908627 5.152501 7.445754 5.487728 7.728430 6.322313 4.928463 1.370935 7.469363 5.781693 6.376960 3.958013 5.782926 6.669775 8.009063 8.668919 3.567919 2.605734 2.854936 1.349688 3.575240 6.707821 6.398580 4.923608 5.498462 6.094564 2.406259 3.579181 1.424134 0.000000 4.147375 4.720765 6.872474 4.726525 6.805686 4.709314 3.742350 3.621368 5.807889 3.630185 5.689751 4.050160 5.657422 6.396795 6.950414 8.286920 3.643630 4.133211 1.381114 1.385549 1.369833 5.507180 5.133397 4.507591 4.622017 4.381459 2.278258 4.471870 2.745639 2.359190 0.000000 7.639680 6.737131 9.482944 7.886762 10.144184 8.400065 6.508294 1.482325 9.074860 7.337329 8.215893 5.820022 6.871669 8.850852 10.142903 10.567729 5.973907 4.549363 5.072286 2.730483 4.846055 9.091984 8.769086 7.351039 7.869729 8.308395 4.835133 5.761766 3.751812 2.433298 4.115396 0.000000 5.384250 7.041779 6.298635 3.352778 2.133775 4.090315 6.334429 8.533508 6.451611 5.355232 6.480806 6.518096 8.601609 5.659805 5.381870 7.761233 4.544203 6.807904 4.541055 6.952216 5.987341 1.107886 2.220203 3.405311 2.215139 2.661634 4.956075 5.848709 6.345556 7.211756 5.735029 9.516651 0.000000 4.361060 5.329451 3.674739 2.091222 2.639576 2.649387 5.111894 8.626928 4.987146 5.152921 4.274809 5.126586 6.863929 3.335947 2.689444 5.045642 4.438613 6.603614 4.890142 7.258018 6.510254 2.226640 1.104927 3.264678 3.358801 2.191079 5.060759 5.558640 6.347552 7.352997 6.128891 9.714282 2.798287 0.000000 6.199631 5.837861 5.092002 2.103856 2.885443 5.017327 6.090311 6.646790 7.414218 6.756441 5.533950 4.575209 7.259377 3.595029 5.326723 6.336334 2.069355 3.904745 4.201253 6.136158 6.538422 2.907545 3.090575 1.103175 2.204610 4.280465 3.421215 2.599125 4.264676 5.626618 5.515546 8.010949 3.967778 3.637289 0.000000 6.594588 7.239624 6.846586 3.328013 2.491139 5.492712 6.913174 7.131357 7.970783 6.620349 7.038319 6.115523 8.729979 5.626791 6.577396 8.259235 3.066874 5.013262 4.116861 6.184694 6.142212 2.180312 3.375003 2.196643 1.100008 4.212998 3.844985 4.007345 4.917373 6.001018 5.366182 8.305613 2.709695 4.187232 2.418773 0.000000 5.112370 6.143932 6.385156 2.927253 3.353376 4.314972 5.496476 6.186407 6.618028 4.934490 6.150563 5.205402 7.608372 5.453365 6.035916 7.914917 2.638826 4.661446 2.551615 4.783027 4.394022 2.190856 2.842440 2.187310 1.102025 3.026478 2.778755 3.945772 4.080461 4.909419 3.765014 7.195831 2.466801 3.908939 3.079104 1.799171 0.000000 2.778051 4.606670 5.102546 2.673403 4.227134 2.133325 3.572402 6.525095 4.243481 2.738472 4.503636 4.324773 6.070762 4.796165 4.490699 6.663499 3.539231 5.474926 2.342570 4.652944 3.481048 2.814607 2.176481 3.179867 2.886997 1.107213 3.236454 4.924369 4.608443 5.158741 3.338142 7.334841 2.913502 3.101155 4.223885 3.941577 2.409674 0.000000 3.212912 5.604558 5.279995 3.440409 4.042168 2.109303 4.562679 8.346685 4.077043 3.264749 5.018206 5.667667 7.062759 5.283725 4.113518 6.752014 5.041701 7.147013 4.162728 6.427444 4.946051 2.818735 2.186540 4.260699 3.713963 1.104879 4.998447 6.425020 6.391729 6.981862 5.078367 9.128227 2.505145 2.585014 5.107394 4.658145 3.534636 1.824899 0.000000 6.643245 7.616470 5.827482 3.551130 0.990597 5.002027 7.408919 9.780814 7.393232 7.099249 6.666902 7.051789 9.172452 5.043362 4.997128 7.016254 5.227386 7.441253 6.152300 8.577990 7.969866 2.037649 2.748215 3.789252 3.280956 4.015977 6.140824 6.218913 7.401465 8.544176 7.491489 10.964039 2.423662 2.514533 3.711917 3.453260 4.154132 4.634112 4.060193 0.000000 7.146635 5.823856 5.917019 3.777011 5.305030 6.410836 6.452094 5.224984 8.445181 7.719135 6.050396 4.184192 6.902158 4.362279 6.725789 6.926040 2.193815 2.154540 4.586002 5.596473 6.833763 5.180195 5.126979 2.822899 4.094777 5.979929 3.295228 1.088562 3.229823 4.619822 5.540290 6.700576 6.174083 5.727622 2.429174 4.193199 4.543512 5.639330 6.968777 6.134639 0.000000 2.320146 3.868535 5.036984 6.129279 8.364248 3.454625 2.880228 8.745043 0.991228 3.272166 3.694628 5.321382 4.311315 6.174318 4.531168 5.851929 7.389564 8.526859 6.076734 7.028126 5.712638 7.282191 5.897326 7.350021 7.713898 4.794055 6.863706 8.338384 7.657072 7.717313 6.156081 9.107625 7.397738 5.927728 8.180459 8.813309 7.408078 5.048433 5.024588 8.359215 9.014023 0.000000 4.494492 5.662053 8.159445 6.434146 8.405438 5.585087 4.299776 4.692823 5.930459 3.461401 6.731730 5.501881 6.283610 8.004401 8.065980 9.519250 5.666736 6.035715 3.266172 2.454065 1.018103 7.000193 6.565008 6.414655 6.332926 5.451331 4.315644 6.492865 4.627400 3.797831 2.039904 4.528817 6.986104 7.488291 7.466428 7.092775 5.366273 4.475569 5.874352 8.987598 7.566714 6.064633 0.000000 3.107071 5.025243 6.987246 5.197431 7.021455 4.015251 3.465815 5.587927 4.628609 1.935742 5.713140 5.001424 5.979850 6.916844 6.630920 8.426516 5.021847 6.038420 2.579896 3.251269 1.027441 5.576954 5.060797 5.412506 5.200041 3.806261 3.895206 6.131167 4.714516 4.396356 2.077401 5.818230 5.487159 5.931327 6.510625 6.083848 4.289982 2.905779 4.138629 7.497054 7.126502 4.984105 1.763326 0.000000 8.633939 7.469807 10.198943 8.708857 10.966692 9.369007 7.413333 2.047997 10.029883 8.400619 8.975197 6.504863 7.471963 9.518290 10.975817 11.197202 6.701622 4.995158 6.064346 3.797945 5.944597 9.986548 9.678497 8.118917 8.716210 9.300931 5.682058 6.288067 4.459538 3.294567 5.182477 1.098885 10.462103 10.605119 8.684260 9.087706 8.103159 8.347926 10.153102 11.808875 7.131658 10.029389 5.610050 6.913350 0.000000 7.823170 7.349702 10.024425 8.130332 10.164983 8.584719 6.891466 2.133398 9.325541 7.307647 8.762678 6.448935 7.614181 9.371812 10.531136 11.206387 6.198746 5.014453 5.058909 2.708150 4.591745 9.062002 8.877587 7.511225 7.816948 8.347115 4.994158 6.139436 4.084752 2.738592 4.011433 1.102587 9.377430 9.880280 8.227438 8.197268 7.041828 7.309081 9.076060 10.998136 7.114290 9.403133 4.207819 5.611556 1.818185 0.000000 7.113232 6.204826 9.169576 7.896425 10.336710 8.055095 5.915619 2.134110 8.441865 6.834625 7.762298 5.540389 6.182566 8.725865 9.816054 10.212116 6.238117 5.005893 5.082450 2.704297 4.543631 9.215188 8.728927 7.565651 8.120521 8.133506 5.023356 6.151631 4.088398 2.741684 4.003848 1.102740 9.616610 9.626593 8.295536 8.681812 7.424306 7.199187 8.938701 11.095270 7.122767 8.377256 4.109002 5.458046 1.818549 1.797560 0.000000 4.807285 2.319709 4.535292 4.312150 7.275479 4.998578 3.344586 4.160581 5.856075 5.645494 3.509142 0.992442 2.911212 4.049103 5.620343 5.438027 3.635635 3.245881 3.935834 4.095658 5.172610 6.501744 5.525210 4.582226 5.830054 5.480265 3.328073 3.529828 3.066930 3.563230 4.192148 5.185513 7.289976 6.052331 5.052915 6.609131 5.740505 5.092553 6.553236 7.852819 4.165521 6.032024 5.616534 5.420341 5.761690 5.930300 4.929329 0.000000 4.599375 3.786234 2.330139 1.515828 4.011562 3.383224 4.389280 7.127750 5.377954 5.716082 2.979276 3.139960 5.215230 1.043704 2.851880 3.669228 3.229673 4.817369 4.472387 6.366378 6.428392 3.731127 2.625013 2.645183 3.848170 3.528985 4.047487 3.834244 4.915455 6.066871 5.635961 8.358504 4.702097 2.642879 2.768161 4.638588 4.413680 3.891070 4.485333 4.324236 3.885147 6.073343 7.307035 6.164546 9.087775 8.780312 8.290353 3.949147 0.000000 3.016169 3.801941 2.304992 3.272219 5.118582 1.733455 3.676775 8.666514 2.973028 4.363196 2.431448 4.401059 5.121623 3.157244 1.014339 3.587194 5.409318 7.138600 5.301983 7.240388 6.372957 4.473576 2.952358 4.766016 5.258989 2.819272 5.634504 6.394865 6.725643 7.471003 6.194951 9.577144 4.901881 2.500093 5.288705 6.264503 5.483220 3.675844 3.296782 4.981266 6.718169 3.800980 7.186028 5.700121 10.465694 9.898145 9.220041 5.387177 3.004989 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1492310 0.1048998 0.0926603</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= 355 356 356 356 357 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 28920 NPrTT= 145714 LenC2= 23715 LenP2D= 69047.</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= 380 RedAO= T EigKep= 1.19D-03 NBF= 380</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380</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= 352 354 357 358 359 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2701.91501346980</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2701.39922234435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.515791125442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2702.40053819308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.001315848728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2702.95052354591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.549985352827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.09434418704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143820641132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.10337849553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009034308488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.10627385122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002895355692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.10676425829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000490407072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.10683740632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073148028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.10684409809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006691770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.10689875420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054656108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.10690224117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003486969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.10689997969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002261474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.10690434645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004366757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.10690443466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.10690443873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.10690443886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.10690443896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.10690443920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000248</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">-2703.10690444</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.695290782036e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.583924430329e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.707668358435e+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=      456410 IEndB=      456410 NGot=   939524096 MDV=   939229107</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939229107 LenY=   939084266</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.08994392e-01 -1.69871140e+00 -3.27455067e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023638943 0.033183230 0.068279865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038004662 -0.078535248 -0.014840442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017725840 -0.055348325 -0.081580387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000579113 0.012724397 0.017676378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008402308 -0.017642092 0.016863172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017404808 -0.004511652 0.013922990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025179910 -0.010330314 -0.007164619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008319649 -0.000547298 0.007586430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013541867 0.042958700 0.005785796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033972807 -0.024905487 -0.116303986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010991788 0.010235116 -0.002700721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033559334 -0.036016202 0.015380334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.068651086 0.130100669 0.016401503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017567021 -0.046682660 0.002849328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035080749 0.002003962 -0.037900291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028534988 0.079591970 0.119748738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016093353 -0.004348701 0.014580165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008971566 0.004974481 0.003581054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002285744 0.003488754 -0.004456284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010704424 -0.004417768 -0.000303371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002375966 -0.000636536 0.009165938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000495897 0.002568601 -0.000881795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012896969 0.001636962 -0.014277185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017215204 -0.001739155 0.006570592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006608074 -0.009387992 -0.013302426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020625729 -0.020545802 -0.003714056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012112560 0.003712271 -0.003509114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018022076 -0.000881001 -0.021179420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017915321 -0.008616778 0.001586536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019796741 -0.003195776 -0.003830769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005978000 -0.006863829 0.000283321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006813325 -0.000337154 0.006087085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004571159 0.004751866 -0.002210173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001692034 -0.003802063 -0.010783601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006255730 -0.001761626 -0.010576158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002745790 0.006075805 0.000176853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000807045 0.004896776 0.006181480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001747655 0.001782901 0.005975983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001658948 -0.005738054 0.001242278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008393199 0.002808741 0.000642975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004505 -0.001142191 0.004435479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004818365 -0.003424504 -0.000331549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007137948 -0.000356594 -0.001251779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000019103 -0.003797518 0.002788281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004318187 0.003719121 -0.004916994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001029063 -0.000318010 -0.005431519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000520706 0.004509601 -0.003387560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009617699 -0.002335906 0.004089619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000843235 0.008355919 0.003587263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001584758 -0.005913606 0.009364759</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.130100669</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.026006535</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.20420542370</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.20421900480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013581099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.20421643005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002574746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.20421959836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003168303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.20421961872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.20421965093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.20421965394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.20421965421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.20421965405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000156</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">-2703.20421965</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.692799435952e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.555683018795e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.568187973966e+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=      456410 IEndB=      456410 NGot=   939524096 MDV=   939229107</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939229107 LenY=   939084266</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="380">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380</array>
                     <array dataType="xsd:string" dictRef="x:label" size="380">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="380">-76.580268 -76.570202 -76.541946 -18.855580 -18.841805 -18.841288 -18.832976 -18.832662 -18.823670 -18.816607 -18.805671 -18.799648 -18.797355 -18.791219 -18.788937 -18.764801 -14.086844 -14.018577 -14.017887 -14.017598 -14.012621 -10.042039 -10.023865 -10.022466 -10.011567 -10.010880 -10.001754 -9.997774 -9.982723 -9.955716 -9.949419 -9.946439 -6.547089 -6.536570 -6.509180 -4.763899 -4.763251 -4.763026 -4.753154 -4.752918 -4.752585 -4.726283 -4.725324 -4.724795 -1.041237 -1.016873 -1.012831 -1.003803 -0.992254 -0.985806 -0.974788 -0.968532 -0.964983 -0.944669 -0.935204 -0.930615 -0.926054 -0.919679 -0.899782 -0.854618 -0.835708 -0.826234 -0.769695 -0.747109 -0.716465 -0.687809 -0.668034 -0.657235 -0.625379 -0.613018 -0.604971 -0.596571 -0.588152 -0.585930 -0.559286 -0.548890 -0.541534 -0.536134 -0.528224 -0.521485 -0.510427 -0.506384 -0.493597 -0.484609 -0.470925 -0.465472 -0.455439 -0.450949 -0.445170 -0.438535 -0.435519 -0.432056 -0.422472 -0.417967 -0.415255 -0.410018 -0.402174 -0.394591 -0.393816 -0.386628 -0.385857 -0.380224 -0.379752 -0.376089 -0.369025 -0.365348 -0.354769 -0.344973 -0.338604 -0.336619 -0.331192 -0.326577 -0.324580 -0.322971 -0.316463 -0.314979 -0.309117 -0.302103 -0.299145 -0.294571 -0.292540 -0.285599 -0.284449 -0.280869 -0.280016 -0.279156 -0.267657 -0.264224 -0.260728 -0.254780 -0.247989 -0.242687 -0.223532 -0.199929 -0.133057 -0.096469 -0.073210 -0.062979 -0.054185 -0.036469 -0.032536 -0.022202 -0.016992 -0.002451 0.001771 0.015387 0.021841 0.024639 0.030584 0.032950 0.039662 0.046750 0.052855 0.057800 0.065108 0.071178 0.076186 0.081436 0.084627 0.088063 0.089643 0.091147 0.098213 0.101183 0.102195 0.112068 0.120641 0.130201 0.140366 0.146318 0.147458 0.156352 0.156880 0.161738 0.167369 0.168956 0.177780 0.180568 0.189270 0.203709 0.204663 0.213538 0.215156 0.217875 0.226053 0.236102 0.238555 0.244922 0.249468 0.258663 0.265486 0.268391 0.272711 0.281137 0.289331 0.299877 0.301744 0.306114 0.309667 0.318274 0.324643 0.328792 0.335679 0.336913 0.343642 0.344970 0.352702 0.360375 0.370379 0.373696 0.376052 0.379639 0.389015 0.393455 0.394568 0.401845 0.404375 0.414820 0.418512 0.423075 0.437913 0.442340 0.447174 0.452193 0.453309 0.462728 0.467136 0.470379 0.480493 0.492364 0.511128 0.516567 0.528622 0.540290 0.541388 0.553308 0.556032 0.560917 0.575252 0.584248 0.596470 0.599785 0.609022 0.618791 0.623893 0.625621 0.628503 0.638733 0.646253 0.650027 0.656183 0.665519 0.669534 0.679760 0.685933 0.709675 0.716804 0.724988 0.727681 0.737720 0.744706 0.748654 0.762745 0.768167 0.771257 0.773487 0.782605 0.786257 0.795492 0.802001 0.812944 0.815727 0.829725 0.833621 0.834503 0.843894 0.845354 0.861436 0.866933 0.876321 0.883238 0.888154 0.903012 0.915395 0.921969 0.930567 0.936617 0.950846 0.955347 0.967232 0.974756 0.983430 0.997669 1.012427 1.021081 1.034563 1.039548 1.047898 1.049714 1.057448 1.084215 1.088774 1.109975 1.114368 1.120291 1.134309 1.150111 1.160946 1.175322 1.186986 1.198841 1.210264 1.233271 1.256146 1.267573 1.275726 1.325891 1.335118 1.342041 1.368497 1.368983 1.442622 1.463322 1.475692 1.491280 1.513745 1.525825 1.537306 1.556961 1.579906 1.640178 1.706252 1.737406 1.773963 1.784179 1.837896 4.513089 4.553975 4.587670 4.592255 4.620226 4.627355 4.664658 4.687541 4.710867 6.027630 6.100400 6.196203 22.323634 22.394744 22.427071 22.468040 22.485149 22.507878 22.532987 22.572220 22.587795 22.620835 22.716027 31.466295 31.492722 31.524803 31.538484 31.570171 41.346007 41.355731 41.373027 41.420727 41.433402 41.443295 41.465942 41.472007 41.486933 41.509436 41.525121 41.537151 41.565998 166.346186 166.430374 166.536532</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="380">106.134133 106.134312 106.134134 29.118120 29.117046 29.117055 29.117246 29.117350 29.117634 29.115775 29.117922 29.118423 29.116961 29.116060 29.118205 29.118335 22.043637 22.045564 22.046911 22.045149 22.045229 15.960801 15.958685 15.955537 15.958042 15.959417 15.957811 15.953451 15.954819 15.958289 15.951222 15.954385 15.612754 15.613414 15.612152 14.680160 14.679582 14.676257 14.679784 14.681313 14.677631 14.680565 14.680143 14.674847 2.470788 2.557936 2.279847 2.469631 2.540161 2.696315 2.350217 2.774450 2.188387 2.833230 2.790570 2.868500 1.939012 2.899094 2.876060 2.050351 1.948423 2.154193 1.766783 1.727895 1.876441 1.896752 1.986047 2.160371 1.980323 1.874304 1.897698 1.953313 1.658960 2.072697 1.629697 2.061743 1.636238 1.611463 1.863099 1.825685 1.669720 1.729447 1.625662 1.728531 1.404673 1.842359 1.601152 1.614148 1.660470 2.108679 1.898196 1.520841 1.993452 1.533924 1.571095 2.074846 1.600130 1.995287 2.057279 1.430631 2.077680 1.673919 1.963499 1.719906 2.181292 1.637880 2.222084 2.127097 1.641001 2.282160 2.314288 2.204020 2.304560 2.267964 2.250160 2.331788 2.238850 2.283406 2.318740 2.358856 2.059073 2.206568 1.918295 2.338024 2.185097 2.373733 2.171090 1.974283 2.364485 2.348251 1.931135 1.988127 1.966886 1.722061 3.523495 3.605061 1.960057 3.179659 2.097263 2.812832 2.628177 2.075525 2.765768 1.600584 2.553445 2.207323 2.268975 2.567574 1.990592 2.123180 1.920114 2.611535 2.308428 1.518873 2.199012 1.720227 1.853333 2.059845 1.931324 2.275227 1.626603 1.492358 1.956840 2.364317 1.750969 2.120467 1.794010 2.035994 2.014753 2.008029 2.182356 1.985581 1.779654 1.881095 1.843202 1.131787 1.880462 1.697875 1.909018 1.773478 1.980170 1.866935 1.759669 1.467832 1.758499 1.831502 1.795538 1.936824 2.040907 1.634496 1.680387 1.832698 1.774426 1.837494 1.800803 1.837813 1.734804 1.966498 1.870276 2.014261 2.102142 1.698028 2.029076 1.909724 1.799795 2.166783 2.629942 2.586277 2.581564 2.537933 2.327141 1.996849 2.370129 2.282358 2.361480 1.948299 2.238714 2.573627 2.318372 2.004550 2.356746 2.415391 2.328453 2.185705 2.541249 2.239066 2.560288 2.536047 2.461389 2.553701 2.267534 2.413620 2.331552 2.340840 2.269321 2.737098 2.743815 3.008108 2.625290 2.417688 2.516272 2.532137 2.421380 2.472061 2.481041 2.437803 2.404535 2.409049 2.381109 2.311201 2.300389 2.436963 2.374873 2.391973 2.514382 2.519254 2.630724 2.478704 2.736207 2.451635 2.684185 2.781186 2.699051 2.589647 2.717337 2.808860 2.853949 2.695201 2.758230 2.728032 2.722785 2.660034 2.857856 2.796010 2.889866 2.872607 2.966363 2.773349 2.782243 2.823600 2.915121 2.910901 2.812128 2.894220 2.756671 2.852357 3.036649 2.985231 2.843423 2.984117 3.032781 2.911457 2.916417 2.977430 2.803612 3.038568 2.860595 2.653904 2.781497 3.091255 2.773145 3.174753 3.152464 2.952518 3.011065 2.877198 2.971297 3.075278 3.076104 2.975354 3.084613 3.034529 3.368027 3.116859 3.575405 3.523458 4.313662 4.012241 3.640530 3.312224 3.750292 4.479700 4.000640 4.259823 4.376847 4.258248 4.827067 4.702535 4.863775 4.414278 5.055621 4.980701 5.203389 5.347166 5.316303 5.417841 11.453328 11.462855 11.481521 11.470964 11.468137 11.448995 11.498330 11.518740 11.557975 25.325820 25.349953 25.368697 57.404532 57.412039 57.403256 57.401595 57.399446 57.390611 57.402930 57.403862 57.383751 57.381990 57.395102 80.070834 80.072304 80.070942 80.070330 80.070256 105.856458 105.856113 105.853725 105.851770 105.849970 105.850244 105.850283 105.847515 105.847811 105.842410 105.842952 105.841885 105.842020 431.221314 431.314850 431.440701</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.692799435952D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT53514.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">P P P O O O O O O O O O O O O O N N N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">1.526020 1.531611 1.470598 -0.399398 -0.439621 -0.618619 -0.758744 -0.226245 -0.646630 -0.620548 -0.862658 -0.657868 -0.542613 -0.682659 -0.697872 -0.554933 -0.192138 -0.030651 -0.137279 -0.105891 -0.589812 -0.138349 -0.057769 0.008817 -0.529557 -0.280821 0.240129 -0.216298 -0.155121 0.158220 0.004590 -0.504969 0.244892 0.290072 0.253825 0.280209 0.290349 0.300789 0.241022 0.352385 0.275587 0.415411 0.321466 0.381408 0.239440 0.240082 0.239923 0.421557 0.456960 0.461702</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">5.14274068e-01 -1.88790349e+00 -3.19634398e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3072 -4.7986 -8.1243</array>
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000115311</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H18N5O13P3)]</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="P"
                        id="a1"
                        x3="1.6234"
                        y3="2.23293"
                        z3="-1.26038"/>
                  <atom elementType="P"
                        id="a2"
                        x3="-0.3188"
                        y3="2.65085"
                        z3="1.25736"/>
                  <atom elementType="P"
                        id="a3"
                        x3="2.16387"
                        y3="1.51462"
                        z3="3.14549"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.39744"
                        y3="-1.28028"
                        z3="1.07402"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.22021"
                        y3="-3.70296"
                        z3="0.76563"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.49226"
                        y3="1.03006"
                        z3="-0.37734"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.15956"
                        y3="2.57983"
                        z3="-0.44142"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.93959"
                        y3="-0.46762"
                        z3="-0.92614"/>
                  <atom elementType="O"
                        id="a9"
                        x3="2.67546"
                        y3="3.51408"
                        z3="-0.88045"/>
                  <atom elementType="O"
                        id="a10"
                        x3="1.39018"
                        y3="1.87191"
                        z3="-2.78305"/>
                  <atom elementType="O"
                        id="a11"
                        x3="1.1936"
                        y3="2.39208"
                        z3="1.91469"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-1.11055"
                        y3="1.14921"
                        z3="1.46649"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-1.14986"
                        y3="3.95117"
                        z3="1.57442"/>
                  <atom elementType="O"
                        id="a14"
                        x3="1.40922"
                        y3="0.02475"
                        z3="3.27276"/>
                  <atom elementType="O"
                        id="a15"
                        x3="3.50518"
                        y3="1.32016"
                        z3="2.10962"/>
                  <atom elementType="O"
                        id="a16"
                        x3="2.38994"
                        y3="2.29369"
                        z3="4.48783"/>
                  <atom elementType="N"
                        id="a17"
                        x3="-0.84619"
                        y3="-2.06806"
                        z3="0.60511"/>
                  <atom elementType="N"
                        id="a18"
                        x3="-3.08421"
                        y3="-1.8504"
                        z3="1.09397"/>
                  <atom elementType="N"
                        id="a19"
                        x3="-0.76839"
                        y3="-0.78134"
                        z3="-1.52551"/>
                  <atom elementType="N"
                        id="a20"
                        x3="-3.00653"
                        y3="-0.00216"
                        z3="-2.19848"/>
                  <atom elementType="N"
                        id="a21"
                        x3="-1.10748"
                        y3="0.57221"
                        z3="-3.43021"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.67629"
                        y3="-2.80891"
                        z3="-0.2604"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.62251"
                        y3="-1.33631"
                        z3="0.2346"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.52344"
                        y3="-2.47904"
                        z3="0.80442"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.19302"
                        y3="-3.1824"
                        z3="-0.39689"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.50495"
                        y3="-0.3597"
                        z3="-0.9369"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-1.40158"
                        y3="-1.32416"
                        z3="-0.45106"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.91034"
                        y3="-2.3271"
                        z3="1.50987"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.79053"
                        y3="-1.22565"
                        z3="-0.13696"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.5840"
                        y3="-0.55501"
                        z3="-1.11103"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-1.63259"
                        y3="-0.09188"
                        z3="-2.35332"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.71695"
                        y3="0.23862"
                        z3="-1.9722"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.23346"
                        y3="-2.90474"
                        z3="-1.21318"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.47107"
                        y3="-1.07845"
                        z3="0.89363"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.56215"
                        y3="-3.10207"
                        z3="1.7140"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.06305"
                        y3="-4.27333"
                        z3="-0.34213"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.77205"
                        y3="-2.80737"
                        z3="-1.34377"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.5609"
                        y3="-0.53506"
                        z3="-1.48821"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.3791"
                        y3="-0.43526"
                        z3="-1.6084"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.17194"
                        y3="-3.49283"
                        z3="0.94264"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.74497"
                        y3="-2.87081"
                        z3="2.43831"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.30517"
                        y3="4.43014"
                        z3="-0.9595"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.76062"
                        y3="1.10983"
                        z3="-3.99671"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.11493"
                        y3="0.83763"
                        z3="-3.42492"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.75534"
                        y3="0.18008"
                        z3="-1.61741"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.59626"
                        y3="-0.26463"
                        z3="-2.94579"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.38081"
                        y3="1.28512"
                        z3="-2.06088"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.0915"
                        y3="1.19667"
                        z3="1.6094"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.36515"
                        y3="-0.54274"
                        z3="2.39793"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.27002"
                        y3="1.40265"
                        z3="1.12637"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a40" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a42" order="S"/>
                  <bond atomRefs2="a12 a48" order="S"/>
                  <bond atomRefs2="a14 a49" order="S"/>
                  <bond atomRefs2="a15 a50" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
               </bondArray>
               <formula concise="C 11 H 18 N 5 O 13 P 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">503.06468299999995</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/C11H18N5O13P3/c1-25-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(17)6(27-7)3-26-31(21,22)29-32(23,24)28-30(18,19)20/h4-7,17-19,21,23H,2-3,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,25,26,28,22,23,24,29,27,30,31,21,18,19,20,17,5,14,15,16,9,10,12,13,8,6,4,11,7,3,1,2/E:(18,19)/CRV:4.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2,20.1,22.1,24.1,30.4,31.4,32.4/rA:50P4P4P4OOOOOOO1OOO1OOO1NN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s2;;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;;;s5;s4s22;s4s17;s22s24;s6s23;s17s19;s17s18;s18s27;s8s20s29;s19s20s21;s8;s22;s23;s24;s25;s25;s26;s26;s5;s28;s9;s21;s21;s32;s32;s32;s12;s14;s15;/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-15421.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=000115311-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000115311</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000358 0.000090 0.137591 0.022790</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">-4.460696e-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">4592.6384832521</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">380</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">876</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">380</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">134</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">134</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="1.623404"
                                 y3="2.232927"
                                 z3="-1.260384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-0.318796"
                                 y3="2.650848"
                                 z3="1.257359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="2.163869"
                                 y3="1.514622"
                                 z3="3.145493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.397442"
                                 y3="-1.280279"
                                 z3="1.074019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.22021"
                                 y3="-3.702959"
                                 z3="0.765625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.492262"
                                 y3="1.030063"
                                 z3="-0.377342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.159559"
                                 y3="2.579829"
                                 z3="-0.441421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.939592"
                                 y3="-0.467622"
                                 z3="-0.926141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.675461"
                                 y3="3.514077"
                                 z3="-0.880445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.390181"
                                 y3="1.871906"
                                 z3="-2.783045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="1.193598"
                                 y3="2.392075"
                                 z3="1.914687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.11055"
                                 y3="1.149209"
                                 z3="1.46649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.14986"
                                 y3="3.951166"
                                 z3="1.574422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.409222"
                                 y3="0.024751"
                                 z3="3.272757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.505175"
                                 y3="1.320156"
                                 z3="2.109615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="2.389937"
                                 y3="2.29369"
                                 z3="4.487833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="-0.846189"
                                 y3="-2.068058"
                                 z3="0.605113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="-3.084208"
                                 y3="-1.850397"
                                 z3="1.093974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a19"
                                 x3="-0.768389"
                                 y3="-0.781344"
                                 z3="-1.525507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a20"
                                 x3="-3.006531"
                                 y3="-0.002163"
                                 z3="-2.198482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="-1.107484"
                                 y3="0.572212"
                                 z3="-3.430212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.676294"
                                 y3="-2.808909"
                                 z3="-0.260399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.62251"
                                 y3="-1.336305"
                                 z3="0.234596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.523443"
                                 y3="-2.479044"
                                 z3="0.804423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.19302"
                                 y3="-3.182403"
                                 z3="-0.396885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.50495"
                                 y3="-0.359699"
                                 z3="-0.936903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.40158"
                                 y3="-1.324158"
                                 z3="-0.451064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.910341"
                                 y3="-2.327101"
                                 z3="1.509871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.790531"
                                 y3="-1.225653"
                                 z3="-0.136961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.583995"
                                 y3="-0.555005"
                                 z3="-1.111026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.632587"
                                 y3="-0.09188"
                                 z3="-2.353322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.716948"
                                 y3="0.238616"
                                 z3="-1.972197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.233463"
                                 y3="-2.90474"
                                 z3="-1.213179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.47107"
                                 y3="-1.07845"
                                 z3="0.893625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.562149"
                                 y3="-3.102068"
                                 z3="1.714004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.063054"
                                 y3="-4.273332"
                                 z3="-0.342132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.772047"
                                 y3="-2.807366"
                                 z3="-1.343768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.5609"
                                 y3="-0.53506"
                                 z3="-1.48821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.379099"
                                 y3="-0.435259"
                                 z3="-1.608403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.171944"
                                 y3="-3.492834"
                                 z3="0.942636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.744968"
                                 y3="-2.870809"
                                 z3="2.43831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.305172"
                                 y3="4.430139"
                                 z3="-0.959503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.76062"
                                 y3="1.109825"
                                 z3="-3.996709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.114933"
                                 y3="0.837632"
                                 z3="-3.424922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.755335"
                                 y3="0.180079"
                                 z3="-1.61741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.596264"
                                 y3="-0.264632"
                                 z3="-2.945786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.380805"
                                 y3="1.285123"
                                 z3="-2.060882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.091502"
                                 y3="1.19667"
                                 z3="1.609397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.36515"
                                 y3="-0.54274"
                                 z3="2.397926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.270021"
                                 y3="1.402653"
                                 z3="1.126365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a40" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a42" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a14 a49" order="S"/>
                           <bond atomRefs2="a15 a50" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a26 a38" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a32 a47" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 18 N 5 O 13 P 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">503.06468299999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H18N5O13P3/c1-25-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(17)6(27-7)3-26-31(21,22)29-32(23,24)28-30(18,19)20/h4-7,17-19,21,23H,2-3,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,25,26,28,22,23,24,29,27,30,31,21,18,19,20,17,5,14,15,16,9,10,12,13,8,6,4,11,7,3,1,2/E:(18,19)/CRV:4.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2,20.1,22.1,24.1,30.4,31.4,32.4/rA:50P4P4P4OOOOOOO1OOO1OOO1NN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s2;;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;;;s5;s4s22;s4s17;s22s24;s6s23;s17s19;s17s18;s18s27;s8s20s29;s19s20s21;s8;s22;s23;s24;s25;s25;s26;s26;s5;s28;s9;s21;s21;s32;s32;s32;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 3.207153 0.000000 4.496645 3.319591 0.000000 4.224111 4.293349 3.562287 0.000000 6.472190 7.289529 5.831190 3.047453 0.000000 1.726719 3.633351 3.571135 2.939857 4.923188 0.000000 1.712858 1.766273 4.244747 4.327741 7.092106 2.801318 0.000000 7.104759 5.987010 8.424171 6.694703 8.939343 7.601098 5.960139 0.000000 1.700742 3.779014 4.524127 5.332833 7.422392 2.541063 2.719435 8.593314 0.000000 1.582159 4.455583 5.989475 4.981292 6.857199 2.776813 2.738392 6.999108 2.822863 0.000000 3.207980 1.669245 1.796172 3.772858 6.525101 2.965637 2.579871 7.339223 3.356720 4.730529 0.000000 4.010585 1.710418 3.697891 3.513754 6.541424 4.048971 2.701847 4.795872 5.043271 4.983422 2.656067 0.000000 4.321974 1.575444 4.402932 5.840134 8.850836 5.060363 2.767448 6.335659 4.566235 5.455515 2.835197 2.804311 0.000000 5.046908 3.734201 1.674934 2.556891 4.843677 3.937874 4.678162 7.627622 5.570264 6.331278 2.737713 3.297917 4.984975 0.000000 3.966246 4.137612 1.705861 3.503892 5.207610 2.700945 4.391777 9.150194 3.800286 5.358708 2.555464 4.663448 5.373825 2.724700 0.000000 5.799419 4.230929 1.568417 5.041074 7.106616 5.027639 5.417934 9.521447 5.512647 7.351400 2.839364 4.763587 4.874972 2.754323 2.801329 0.000000 5.298815 4.792874 5.324432 2.423706 4.385689 4.659273 4.869252 4.654254 6.765289 5.657233 5.076268 3.341057 6.104329 4.072229 5.716458 6.676292 0.000000 6.661693 5.285395 6.563109 4.517811 6.579171 6.446614 5.701435 3.071707 8.114783 6.993352 6.080441 3.609949 6.134384 5.334247 7.382676 7.658851 2.301106 0.000000 3.857045 4.441443 5.973930 3.420131 5.449224 3.902733 3.651550 4.225707 5.543180 3.644251 5.074930 3.577171 5.670250 5.330583 5.991140 7.455945 2.490226 3.656169 0.000000 5.226084 5.119104 7.588922 5.633633 7.826501 5.883771 4.447254 2.360557 6.810741 4.815073 6.347568 4.283973 5.771555 7.030936 7.918999 8.893796 4.098188 3.776542 2.463595 0.000000 3.863143 5.188071 7.404714 5.476721 7.389930 4.742132 3.816909 4.694324 5.428310 2.889007 6.097116 4.930581 6.038666 7.180760 7.247463 8.825581 4.829405 5.499521 2.361144 2.335261 0.000000 5.246776 6.409610 5.527712 2.398509 1.465570 3.845159 5.950229 7.995408 6.353315 5.470636 5.829204 5.743608 7.981518 4.703009 4.832514 6.975975 3.702142 5.994702 4.192536 6.627857 5.983032 0.000000 3.996573 5.059122 4.100178 1.486123 2.498057 2.447679 4.675386 7.699825 4.977181 4.573555 4.331895 4.650922 6.631988 3.543298 3.369210 5.596515 3.564354 5.793915 3.860588 6.275819 5.566517 1.554502 0.000000 5.260800 5.218267 4.911311 1.507844 2.961761 4.193644 5.222713 6.073337 6.586916 5.705430 5.040793 4.033917 6.688830 3.625778 5.002816 6.311125 1.443789 3.673443 3.159049 5.254816 5.468292 2.424340 2.456957 0.000000 5.500605 6.248914 5.962636 2.413177 2.394140 4.408320 5.854344 6.727487 6.875631 5.592734 6.034747 5.247996 7.762921 4.878407 5.648154 7.435097 2.530640 4.721396 3.299393 5.567397 5.347011 1.535652 2.418737 1.544729 0.000000 2.757440 4.674582 4.505039 2.473429 3.819370 1.498235 3.793044 7.445332 3.877938 3.103387 4.174143 4.596188 6.184492 4.366882 3.619894 6.039989 4.065272 6.130687 3.352460 5.665319 4.487174 2.546693 1.529702 3.383816 3.159183 0.000000 4.739027 4.460023 5.805714 3.187841 5.338536 4.550802 4.204564 3.671087 6.341542 4.842199 5.112936 3.143128 5.656412 4.856646 6.133981 7.201189 1.406185 2.344207 1.360149 2.716065 3.543732 4.343949 4.082105 2.572105 3.191858 4.053048 0.000000 6.399650 5.232280 5.833805 3.496746 5.363715 5.849362 5.671859 4.309081 7.801445 6.852316 5.662944 3.567391 6.324487 4.433788 6.556675 6.979424 1.420602 1.333484 3.592623 4.512078 5.784031 4.939961 4.811937 2.538513 3.741405 5.417764 2.260531 0.000000 5.718975 4.804255 6.544440 4.359882 6.563590 5.749256 4.824668 2.411613 7.272886 5.837378 5.759384 3.321650 5.693864 5.552262 7.152913 7.785354 2.245169 1.411295 2.492896 2.406959 4.112234 5.692812 5.426906 3.666008 4.445797 5.425118 1.427427 2.167943 0.000000 5.908627 5.152501 7.445754 5.487728 7.728431 6.322312 4.928463 1.370935 7.469363 5.781693 6.376960 3.958013 5.782925 6.669774 8.009063 8.668919 3.567919 2.605735 2.854936 1.349689 3.575241 6.707821 6.398581 4.923608 5.498463 6.094564 2.406259 3.579182 1.424134 0.000000 4.147375 4.720765 6.872474 4.726525 6.805686 4.709313 3.742350 3.621368 5.807889 3.630185 5.689750 4.050159 5.657422 6.396794 6.950414 8.286920 3.643630 4.133211 1.381114 1.385549 1.369833 5.507180 5.133397 4.507590 4.622016 4.381459 2.278258 4.471870 2.745639 2.359190 0.000000 7.639681 6.737131 9.482944 7.886762 10.144184 8.400064 6.508294 1.482325 9.074861 7.337329 8.215893 5.820022 6.871668 8.850852 10.142902 10.567729 5.973907 4.549363 5.072286 2.730483 4.846055 9.091984 8.769086 7.351039 7.869729 8.308395 4.835133 5.761767 3.751812 2.433298 4.115397 0.000000 5.384249 7.041780 6.298636 3.352778 2.133775 4.090315 6.334429 8.533508 6.451611 5.355232 6.480806 6.518096 8.601610 5.659805 5.381871 7.761234 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1.763325 0.000000 8.633940 7.469808 10.198944 8.708858 10.966692 9.369007 7.413333 2.047997 10.029884 8.400620 8.975198 6.504864 7.471964 9.518290 10.975817 11.197202 6.701622 4.995159 6.064347 3.797945 5.944598 9.986549 9.678498 8.118917 8.716210 9.300932 5.682058 6.288068 4.459538 3.294567 5.182478 1.098885 10.462103 10.605119 8.684260 9.087707 8.103159 8.347927 10.153102 11.808876 7.131659 10.029389 5.610051 6.913350 0.000000 7.823170 7.349702 10.024425 8.130332 10.164983 8.584719 6.891466 2.133398 9.325541 7.307646 8.762677 6.448934 7.614180 9.371812 10.531136 11.206387 6.198745 5.014453 5.058909 2.708149 4.591745 9.062001 8.877587 7.511225 7.816947 8.347114 4.994157 6.139437 4.084752 2.738592 4.011433 1.102587 9.377429 9.880279 8.227438 8.197268 7.041828 7.309080 9.076059 10.998136 7.114290 9.403132 4.207818 5.611555 1.818185 0.000000 7.113232 6.204826 9.169576 7.896425 10.336709 8.055094 5.915619 2.134109 8.441865 6.834624 7.762298 5.540388 6.182565 8.725864 9.816054 10.212116 6.238116 5.005893 5.082450 2.704296 4.543631 9.215188 8.728926 7.565651 8.120520 8.133505 5.023355 6.151631 4.088397 2.741683 4.003848 1.102739 9.616609 9.626592 8.295536 8.681811 7.424305 7.199187 8.938701 11.095270 7.122767 8.377255 4.109002 5.458046 1.818550 1.797559 0.000000 4.807286 2.319709 4.535291 4.312150 7.275479 4.998578 3.344587 4.160581 5.856076 5.645494 3.509142 0.992442 2.911213 4.049102 5.620343 5.438027 3.635635 3.245881 3.935834 4.095659 5.172610 6.501744 5.525210 4.582226 5.830054 5.480265 3.328072 3.529828 3.066929 3.563229 4.192148 5.185513 7.289976 6.052331 5.052915 6.609131 5.740505 5.092553 6.553236 7.852819 4.165521 6.032024 5.616534 5.420341 5.761691 5.930300 4.929329 0.000000 4.599375 3.786234 2.330139 1.515829 4.011563 3.383224 4.389280 7.127751 5.377955 5.716083 2.979277 3.139961 5.215230 1.043704 2.851879 3.669228 3.229674 4.817369 4.472387 6.366379 6.428392 3.731127 2.625014 2.645183 3.848171 3.528985 4.047487 3.834244 4.915456 6.066872 5.635961 8.358505 4.702097 2.642878 2.768162 4.638588 4.413681 3.891071 4.485333 4.324236 3.885147 6.073343 7.307035 6.164546 9.087776 8.780312 8.290353 3.949148 0.000000 3.016169 3.801941 2.304992 3.272219 5.118583 1.733455 3.676774 8.666513 2.973029 4.363196 2.431448 4.401059 5.121623 3.157243 1.014339 3.587194 5.409318 7.138600 5.301983 7.240388 6.372957 4.473576 2.952357 4.766016 5.258989 2.819272 5.634504 6.394865 6.725643 7.471003 6.194951 9.577144 4.901881 2.500092 5.288705 6.264503 5.483219 3.675844 3.296782 4.981266 6.718169 3.800980 7.186027 5.700121 10.465694 9.898144 9.220041 5.387177 3.004988 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H18N5O13P3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="1.063648"
                                 y3="-1.600462"
                                 z3="2.079702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="0.594345"
                                 y3="-2.345072"
                                 z3="-1.004311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="3.298947"
                                 y3="-0.541069"
                                 z3="-1.675419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.049417"
                                 y3="1.870195"
                                 z3="-0.328086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.905338"
                                 y3="4.643832"
                                 z3="0.599978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.913885"
                                 y3="-0.177533"
                                 z3="1.596041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.242371"
                                 y3="-2.249436"
                                 z3="0.723893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.115444"
                                 y3="-0.564104"
                                 z3="-1.27028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.449766"
                                 y3="-2.565288"
                                 z3="2.280482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.104025"
                                 y3="-1.387801"
                                 z3="3.319511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.129307"
                                 y3="-1.691834"
                                 z3="-0.944724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.360329"
                                 y3="-1.072321"
                                 z3="-1.63219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.329056"
                                 y3="-3.789942"
                                 z3="-1.573518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="2.343128"
                                 y3="0.724998"
                                 z3="-2.212901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.95546"
                                 y3="-0.080978"
                                 z3="-0.169674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.273766"
                                 y3="-1.169861"
                                 z3="-2.731014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="-1.28725"
                                 y3="2.062581"
                                 z3="-0.942356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="-2.954566"
                                 y3="1.333024"
                                 z3="-2.350508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a19"
                                 x3="-1.848369"
                                 y3="0.723013"
                                 z3="1.080496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a20"
                                 x3="-3.892256"
                                 y3="-0.61165"
                                 z3="0.748081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="-2.654317"
                                 y3="-0.770818"
                                 z3="2.721812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.198595"
                                 y3="3.591518"
                                 z3="1.335535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.725368"
                                 y3="2.178277"
                                 z3="0.959056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.114247"
                                 y3="2.804366"
                                 z3="-0.544428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.234207"
                                 y3="3.585178"
                                 z3="0.783025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.34311"
                                 y3="1.142072"
                                 z3="2.017426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.053416"
                                 y3="1.151309"
                                 z3="-0.194072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.871265"
                                 y3="2.102243"
                                 z3="-2.236752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.092284"
                                 y3="0.734525"
                                 z3="-1.079844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.045801"
                                 y3="-0.159397"
                                 z3="-0.514279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.794074"
                                 y3="-0.198635"
                                 z3="1.485075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.078168"
                                 y3="-1.492371"
                                 z3="-0.630927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.237471"
                                 y3="3.769677"
                                 z3="2.428311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.811674"
                                 y3="2.169729"
                                 z3="0.757243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.169709"
                                 y3="3.465132"
                                 z3="-1.38094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.585592"
                                 y3="4.613026"
                                 z3="0.609617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.924956"
                                 y3="3.06962"
                                 z3="1.469701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.241593"
                                 y3="1.053168"
                                 z3="2.085826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.784898"
                                 y3="1.392544"
                                 z3="2.998673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.85697"
                                 y3="4.68121"
                                 z3="0.872525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.450341"
                                 y3="2.718002"
                                 z3="-3.029614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.315696"
                                 y3="-3.546769"
                                 z3="2.245064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.339007"
                                 y3="-1.480271"
                                 z3="2.975601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.729713"
                                 y3="-0.786114"
                                 z3="3.169592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.833858"
                                 y3="-1.669619"
                                 z3="-1.408785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.524154"
                                 y3="-1.026915"
                                 z3="0.263582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.574167"
                                 y3="-2.428821"
                                 z3="-0.339246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.134142"
                                 y3="-1.349423"
                                 z3="-2.1884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.782694"
                                 y3="1.217794"
                                 z3="-1.483254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.338805"
                                 y3="-0.269912"
                                 z3="0.613221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a40" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a42" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a14 a49" order="S"/>
                           <bond atomRefs2="a15 a50" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a26 a38" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a32 a47" order="S"/>
                           <bond atomRefs2="a32 a46" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 18 N 5 O 13 P 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">503.06468299999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H18N5O13P3/c1-25-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(17)6(27-7)3-26-31(21,22)29-32(23,24)28-30(18,19)20/h4-7,17-19,21,23H,2-3,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,25,26,28,22,23,24,29,27,30,31,21,18,19,20,17,5,14,15,16,9,10,12,13,8,6,4,11,7,3,1,2/E:(18,19)/CRV:4.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2,20.1,22.1,24.1,30.4,31.4,32.4/rA:50P4P4P4OOOOOOO1OOO1OOO1NN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s2;;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;;;s5;s4s22;s4s17;s22s24;s6s23;s17s19;s17s18;s18s27;s8s20s29;s19s20s21;s8;s22;s23;s24;s25;s25;s26;s26;s5;s28;s9;s21;s21;s32;s32;s32;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1492310 0.1048998 0.0926603</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= 28920 NPrTT= 145714 LenC2= 23715 LenP2D= 69047.</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= 380 RedAO= T EigKep= 1.19D-03 NBF= 380</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380</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= 347 350 351 352 355 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2701.95750521683</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2702.15863427807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.201129061239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2701.43869315587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.719941122195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2701.37862777960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.060065376277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.16708651565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.788458736057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.09611889887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.070967616783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.14378936958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047670470713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.19914029394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055350924361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.20407280299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004932509041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.20415703132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084228334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.20417288523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015853906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.20418391794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011032712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.20417870426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005213678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.20418622805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007523794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.20418918597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002957914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.20418957366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000387695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.20418958623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.20418958803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.20418958804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2703.20418958820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000163</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">-2703.20418959</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.692799560560e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.555683037762e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.568188144220e+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=      457030 IEndB=      457030 NGot=   939524096 MDV=   939228487</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939228487 LenY=   939083646</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523212 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 710000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 3.30D-14 1.00D-09 XBig12= 5.47D+02 9.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 3.30D-14 1.00D-09 XBig12= 2.11D+02 2.38D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 3.30D-14 1.00D-09 XBig12= 1.20D+00 1.02D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 3.30D-14 1.00D-09 XBig12= 9.88D-04 2.31D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">136 vectors produced by pass 4 Test12= 3.30D-14 1.00D-09 XBig12= 3.02D-07 3.50D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 5 Test12= 3.30D-14 1.00D-09 XBig12= 3.67D-11 3.67D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.30D-14 1.00D-09 XBig12= 1.04D-14 1.01D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 763 with 153 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 268.88 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">291.187 36.743 253.780 4.453 -11.933 261.660</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">515.722 84.384 467.510 4.371 -37.492 571.826</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">PT14796S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Oct  4 06:29:40 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="134">-76.58025 -76.57019 -76.54194 -18.85558 -18.84177 -18.84125 -18.83300 -18.83267 -18.82369 -18.81661 -18.80566 -18.79966 -18.79735 -18.79120 -18.78894 -18.76480 -14.08686 -14.01861 -14.01790 -14.01760 -14.01263 -10.04205 -10.02388 -10.02247 -10.01157 -10.01088 -10.00174 -9.99778 -9.98273 -9.95572 -9.94943 -9.94644 -6.54707 -6.53656 -6.50918 -4.76388 -4.76323 -4.76301 -4.75315 -4.75291 -4.75258 -4.72628 -4.72532 -4.72479 -1.04122 -1.01687 -1.01284 -1.00381 -0.99225 -0.98579 -0.97479 -0.96852 -0.96499 -0.94467 -0.93520 -0.93061 -0.92606 -0.91968 -0.89978 -0.85463 -0.83571 -0.82624 -0.76969 -0.74711 -0.71647 -0.68781 -0.66803 -0.65723 -0.62538 -0.61302 -0.60497 -0.59657 -0.58815 -0.58593 -0.55929 -0.54888 -0.54154 -0.53613 -0.52822 -0.52148 -0.51043 -0.50638 -0.49360 -0.48461 -0.47092 -0.46547 -0.45544 -0.45095 -0.44517 -0.43853 -0.43552 -0.43206 -0.42247 -0.41797 -0.41526 -0.41000 -0.40218 -0.39459 -0.39381 -0.38663 -0.38585 -0.38022 -0.37974 -0.37609 -0.36903 -0.36534 -0.35477 -0.34496 -0.33860 -0.33661 -0.33119 -0.32658 -0.32458 -0.32297 -0.31646 -0.31498 -0.30912 -0.30211 -0.29915 -0.29457 -0.29255 -0.28560 -0.28445 -0.28087 -0.28002 -0.27916 -0.26765 -0.26423 -0.26073 -0.25478 -0.24799 -0.24269 -0.22354 -0.19993</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="246">-0.13305 -0.09646 -0.07321 -0.06298 -0.05419 -0.03645 -0.03254 -0.02221 -0.01700 -0.00246 0.00177 0.01540 0.02186 0.02467 0.03059 0.03295 0.03965 0.04677 0.05283 0.05780 0.06510 0.07118 0.07619 0.08144 0.08462 0.08807 0.08965 0.09115 0.09822 0.10122 0.10219 0.11209 0.12064 0.13021 0.14036 0.14632 0.14747 0.15636 0.15686 0.16174 0.16735 0.16896 0.17778 0.18057 0.18931 0.20368 0.20465 0.21353 0.21521 0.21787 0.22604 0.23612 0.23854 0.24495 0.24947 0.25865 0.26553 0.26841 0.27268 0.28115 0.28935 0.29992 0.30173 0.30611 0.30966 0.31825 0.32461 0.32878 0.33571 0.33694 0.34363 0.34496 0.35271 0.36038 0.37039 0.37371 0.37607 0.37963 0.38902 0.39345 0.39457 0.40185 0.40436 0.41488 0.41852 0.42306 0.43790 0.44235 0.44719 0.45225 0.45330 0.46275 0.46717 0.47040 0.48051 0.49238 0.51112 0.51657 0.52864 0.54027 0.54138 0.55332 0.55612 0.56091 0.57527 0.58427 0.59649 0.59978 0.60901 0.61879 0.62388 0.62561 0.62851 0.63875 0.64624 0.65002 0.65620 0.66553 0.66954 0.67976 0.68599 0.70968 0.71681 0.72497 0.72768 0.73770 0.74468 0.74865 0.76270 0.76816 0.77123 0.77349 0.78260 0.78625 0.79548 0.80199 0.81293 0.81574 0.82973 0.83361 0.83450 0.84389 0.84534 0.86144 0.86693 0.87631 0.88321 0.88816 0.90301 0.91541 0.92197 0.93054 0.93661 0.95084 0.95535 0.96724 0.97478 0.98342 0.99764 1.01242 1.02108 1.03457 1.03954 1.04791 1.04970 1.05743 1.08420 1.08877 1.10996 1.11438 1.12029 1.13430 1.15010 1.16098 1.17532 1.18697 1.19884 1.21026 1.23326 1.25617 1.26755 1.27573 1.32588 1.33510 1.34203 1.36848 1.36898 1.44265 1.46332 1.47567 1.49127 1.51373 1.52586 1.53732 1.55696 1.57987 1.64023 1.70627 1.73748 1.77402 1.78420 1.83802 4.51308 4.55398 4.58767 4.59228 4.62022 4.62736 4.66467 4.68759 4.71087 6.02764 6.10042 6.19622 22.32363 22.39474 22.42707 22.46804 22.48515 22.50787 22.53299 22.57222 22.58780 22.62084 22.71602 31.46629 31.49271 31.52479 31.53848 31.57015 41.34603 41.35573 41.37304 41.42074 41.43340 41.44330 41.46594 41.47201 41.48694 41.50942 41.52513 41.53715 41.56601 166.34620 166.43039 166.53655</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="50">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">P P P O O O O O O O O O O O O O N N N N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">1.526024 1.532196 1.470977 -0.399493 -0.439668 -0.618736 -0.758961 -0.226226 -0.646777 -0.620373 -0.862969 -0.658100 -0.542603 -0.682753 -0.697917 -0.554964 -0.192018 -0.030641 -0.137214 -0.105814 -0.589698 -0.138480 -0.057620 0.008602 -0.529392 -0.280614 0.240210 -0.216051 -0.155129 0.158287 0.004078 -0.505028 0.244911 0.290055 0.253884 0.280180 0.290279 0.300781 0.240998 0.352381 0.275427 0.415382 0.321466 0.381413 0.239447 0.240110 0.239925 0.421577 0.456965 0.461681</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">P P P O O O O O O O O O O O O O N N N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">1.526024 1.532196 1.470977 -0.399493 -0.087287 -0.618736 -0.758961 -0.226226 -0.231395 -0.620373 -0.862969 -0.236524 -0.542603 -0.225788 -0.236236 -0.554964 -0.192018 -0.030641 -0.137214 -0.105814 0.113181 0.106431 0.232436 0.262486 0.041067 0.261166 0.240210 0.059375 -0.155129 0.158287 0.004078 0.214454</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.41931621e+00 1.78539715e+00 2.97333658e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.91186867e+02 3.67431899e+01 2.53780264e+02 4.45308208e+00 -1.19329890e+01 2.61659819e+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">-2.8501 -0.0014 -0.0012 -0.0008 3.2868 8.1670 22.9167 25.6244 46.2840</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="144">22.8463 25.4660 46.2118 49.4112 54.5746 61.2895 72.8812 80.6123 94.4794 95.7214 106.7015 108.8154 116.4027 122.9243 133.2526 140.1235 153.1251 155.4612 163.0739 170.3870 182.8609 191.7789 198.1666 214.4688 219.8716 230.0012 234.7616 241.1536 244.7450 254.7477 270.5714 280.8902 297.6595 310.2054 315.4511 318.3152 330.3845 337.9212 345.6292 349.8171 372.3185 382.2483 394.3354 401.6446 404.2968 417.5473 427.3552 462.1592 478.9872 481.6953 501.8601 525.3708 548.9607 552.9180 583.7871 627.7852 634.0258 657.3333 665.2337 684.7199 695.4075 698.4855 708.1690 720.2909 729.8328 740.7572 754.2893 770.1136 775.1392 779.7997 797.2688 800.1839 817.0031 843.0863 853.8667 867.1738 892.8057 899.5332 922.6987 932.4076 938.5973 973.0371 984.7263 1006.9963 1009.4775 1018.3422 1027.1059 1039.7533 1060.0488 1076.6772 1083.6587 1084.6820 1095.8316 1107.7771 1112.4374 1149.3975 1155.7898 1165.0894 1195.5337 1202.4860 1214.9622 1232.7898 1246.5660 1262.0700 1283.5237 1289.8474 1296.2368 1320.8113 1331.6052 1332.1580 1360.9682 1365.0465 1367.6660 1382.4648 1397.8153 1417.2404 1442.8641 1451.2863 1451.8171 1457.4835 1459.6576 1462.8205 1516.6046 1541.9226 1582.5780 1648.0640 2661.0343 2973.3374 3000.2182 3005.7667 3039.6969 3048.6185 3058.9373 3071.0071 3109.2575 3124.8431 3150.5315 3165.2307 3225.9538 3420.6903 3566.9250 3579.1822 3595.9674 3644.2666</array>
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                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">503.06468299999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H18N5O13P3/c1-25-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(17)6(27-7)3-26-31(21,22)29-32(23,24)28-30(18,19)20/h4-7,17-19,21,23H,2-3,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,25,26,28,22,23,24,29,27,30,31,21,18,19,20,17,5,14,15,16,9,10,12,13,8,6,4,11,7,3,1,2/E:(18,19)/CRV:4.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2,20.1,22.1,24.1,30.4,31.4,32.4/rA:50P4P4P4OOOOOOO1OOO1OOO1NN2N2N2NCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s2;;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;;;s5;s4s22;s4s17;s22s24;s6s23;s17s19;s17s18;s18s27;s8s20s29;s19s20s21;s8;s22;s23;s24;s25;s25;s26;s26;s5;s28;s9;s21;s21;s32;s32;s32;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
