<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000081944</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="-0.0378"
                        y3="0.9110"
                        z3="-0.5549"/>
                  <atom elementType="O" id="a2" x3="1.3683" y3="1.0506" z3="0.2456"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.0510"
                        y3="-0.6575"
                        z3="-0.9827"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.1250"
                        y3="1.8293"
                        z3="-1.7449"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.9955"
                        y3="1.4681"
                        z3="1.7380"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.7040"
                        y3="0.9653"
                        z3="0.2432"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.3745"
                        y3="1.1455"
                        z3="0.6160"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.5935"
                        y3="0.9071"
                        z3="-0.4521"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.1280"
                        y3="-1.6396"
                        z3="0.0238"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.7424"
                        y3="1.0836"
                        z3="0.5306"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.0773"
                        y3="-3.0181"
                        z3="-0.6195"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.1276"
                        y3="0.5970"
                        z3="-1.0993"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.7679"
                        y3="1.1609"
                        z3="1.2172"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.0980"
                        y3="0.9568"
                        z3="-0.1588"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.2479"
                        y3="-4.1285"
                        z3="0.4132"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.3767"
                        y3="1.8201"
                        z3="-1.9575"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.0911"
                        y3="-0.1239"
                        z3="1.9515"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.2423"
                        y3="1.1765"
                        z3="0.8177"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.1534"
                        y3="-5.5042"
                        z3="-0.2270"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.6431"
                        y3="1.6657"
                        z3="-1.2401"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.6334"
                        y3="-0.0824"
                        z3="-0.9183"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.6678"
                        y3="-1.5409"
                        z3="0.7690"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.0916"
                        y3="-1.4914"
                        z3="0.5204"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.6541"
                        y3="2.0626"
                        z3="1.0179"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.6528"
                        y3="0.3404"
                        z3="1.3328"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.8771"
                        y3="-3.1346"
                        z3="-1.1485"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.8567"
                        y3="-3.0904"
                        z3="-1.3883"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.3573"
                        y3="-0.0150"
                        z3="-1.5719"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.0296"
                        y3="-0.0220"
                        z3="-1.0394"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.4481"
                        y3="1.9141"
                        z3="1.9462"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.6577"
                        y3="1.5548"
                        z3="0.7143"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.1739"
                        y3="1.6905"
                        z3="-0.9697"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.1943"
                        y3="-0.0373"
                        z3="-0.6104"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.5239"
                        y3="-4.0401"
                        z3="1.1866"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.2193"
                        y3="-4.0277"
                        z3="0.9112"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.2275"
                        y3="2.3949"
                        z3="-1.5763"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.5190"
                        y3="2.4959"
                        z3="-1.9803"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.6084"
                        y3="1.5227"
                        z3="-2.9849"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.4318"
                        y3="-0.9015"
                        z3="1.2601"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.2118"
                        y3="-0.5104"
                        z3="2.4776"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.8818"
                        y3="0.0466"
                        z3="2.6885"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.1936"
                        y3="2.1762"
                        z3="1.2611"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.2141"
                        y3="0.4397"
                        z3="1.6269"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.2035"
                        y3="1.0796"
                        z3="0.3033"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.8211"
                        y3="-5.6489"
                        z3="-0.7044"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.9312"
                        y3="-5.6379"
                        z3="-0.9857"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.2798"
                        y3="-6.2842"
                        z3="0.5302"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
               </bondArray>
               <formula concise="C 13 H 28 N 1 O 4 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">265.11716099999984</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/C13H28NO4P/c1-5-9-11-17-19(16,18-12-10-6-2)13(15)14(7-3)8-4/h5-12H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,8,9,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:13.3,15.1,16.1,19.4/rA:47P4OOO1O1NC3CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s5s6;s2;s3;s8;s9;s6;s6;s10;s11;s12;s13;s14;s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/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-831.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=000081944.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000081944</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 1 1 2 3 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 3 4 7 8 9 7 7 12 13 10 20 21 11 22 23 14 24 25 15 26 27 16 28 29 17 30 31 18 32 33 19 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.624 1.6258 1.5056 1.7924 1.4172 1.4176 1.2274 1.3925 1.4551 1.4556 1.5221 1.0949 1.0946 1.5221 1.0947 1.0941 1.5261 1.0971 1.0972 1.526 1.0974 1.0972 1.5148 1.0914 1.0956 1.5147 1.0959 1.0954 1.5203 1.0962 1.0961 1.5203 1.0962 1.0963 1.0952 1.0922 1.0944 1.0949 1.0951 1.0943 1.0947 1.0947 1.0945 1.0948 1.0947 1.0944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">2 2 2 3 3 4 1 1 7 7 12 1 1 5 2 2 2 10 10 20 3 3 3 11 11 22 8 8 8 14 14 24 9 9 9 15 15 26 6 6 6 16 16 28 6 6 6 17 17 30 10 10 10 18 18 32 11 11 11 19 19 34 12 12 12 36 36 37 13 13 13 39 39 40 14 14 14 42 42 43 15 15 15 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">3 4 7 4 7 7 8 9 12 13 13 5 6 6 10 20 21 20 21 21 11 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 16 28 29 28 29 29 17 30 31 30 31 31 18 32 33 32 33 33 19 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">102.6888 112.7864 108.2065 112.3311 106.9805 113.1611 119.8113 118.7186 123.8966 120.0861 116.0136 113.6566 121.3456 124.9977 108.842 108.8633 109.435 110.4938 110.628 108.5511 108.8539 109.2122 109.8539 110.1913 110.1113 108.6056 111.6657 109.2371 109.3805 110.2596 110.2753 105.8494 111.6715 109.1992 109.4012 110.2555 110.2944 105.845 111.4818 109.6308 109.4039 108.8745 110.5964 106.7334 111.4909 108.9157 109.563 108.8294 110.7483 107.1757 111.4956 109.8806 109.8472 109.0449 109.2428 107.2276 111.5017 109.8815 109.8517 109.0448 109.243 107.2153 110.7515 112.4763 110.3203 107.0117 107.7521 108.3495 111.2648 111.1566 110.3967 107.6112 108.1265 108.156 111.0174 110.9853 110.2642 108.3055 108.0765 108.0856 111.0121 110.9888 110.2669 108.3051 108.0785 108.0832</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="106">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">3 4 7 2 4 7 2 2 3 3 4 4 1 1 1 1 1 1 12 12 13 13 7 7 7 13 13 13 7 7 7 12 12 12 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">2 2 2 3 3 3 7 7 7 7 7 7 8 8 8 9 9 9 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">8 8 8 9 9 9 5 6 5 6 5 6 10 20 21 11 22 23 1 5 1 5 16 28 29 16 28 29 17 30 31 17 30 31 14 24 25 14 24 25 14 24 25 15 26 27 15 26 27 15 26 27 18 32 33 18 32 33 18 32 33 19 34 35 19 34 35 19 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">67.0987 -54.0341 -179.9973 53.8012 175.2451 -60.0033 5.6522 -174.2535 115.6636 -64.2421 -120.0912 60.0031 -179.9994 59.5022 -58.9923 -179.9928 59.6604 -59.3554 -0.8323 179.2732 179.8968 0.0022 -89.9974 30.6312 147.3577 89.3006 -150.0707 -33.3442 -90.0034 30.102 147.0421 90.6699 -149.2246 -32.2845 -179.3537 -57.1277 58.3013 -59.8656 62.3604 177.7894 60.3735 -177.4006 -61.9715 -179.3479 -57.1494 58.2648 -59.6073 62.5912 178.0054 60.1733 -177.6282 -62.2141 178.2334 57.2134 -60.5196 56.5965 -64.4236 177.8435 -59.9362 179.0438 61.3108 178.2285 57.204 -60.5172 56.6387 -64.3858 177.893 -59.8976 179.0779 61.3567 -65.7381 53.9543 175.0527 173.191 -67.1167 53.9818 56.2202 175.9125 -62.989 -60.7713 59.1452 179.1701 179.0724 -61.0111 59.0139 61.5032 -178.5803 -58.5554 -60.3411 60.1725 179.911 61.1654 -178.321 -58.5825 178.0607 -61.4257 58.3128 -60.334 60.1779 179.9174 61.1775 -178.3106 -58.5711 178.0581 -61.43 58.3095</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">248</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 15225 NPrTT= 74402 LenC2= 13185 LenP2D= 39463.</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= 254 RedAO= T EigKep= 2.17D-03 NBF= 254</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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 20 out of a maximum of 248</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="135">0.00079 0.00205 0.00289 0.00373 0.00437 0.00452 0.00492 0.00495 0.00499 0.00546 0.00574 0.00839 0.01058 0.01211 0.01488 0.02190 0.02636 0.03474 0.03628 0.03641 0.03670 0.03684 0.04387 0.04809 0.04901 0.04905 0.04911 0.04918 0.05478 0.05500 0.05530 0.05564 0.05564 0.05574 0.05615 0.05623 0.05625 0.05633 0.05655 0.05692 0.05829 0.05868 0.08241 0.08255 0.08322 0.08340 0.08917 0.09540 0.09794 0.11034 0.11177 0.11340 0.12107 0.12125 0.12180 0.12194 0.12894 0.13083 0.13361 0.13537 0.13619 0.14527 0.15810 0.15979 0.15998 0.16000 0.16001 0.16001 0.16007 0.16017 0.16021 0.16027 0.16094 0.16217 0.16577 0.20448 0.21704 0.21895 0.21921 0.21929 0.21982 0.22032 0.22089 0.22521 0.24176 0.24857 0.25212 0.25264 0.27458 0.29785 0.29875 0.30173 0.30201 0.30343 0.30530 0.31023 0.31578 0.33975 0.33994 0.34001 0.34031 0.34101 0.34107 0.34111 0.34117 0.34162 0.34191 0.34217 0.34220 0.34239 0.34260 0.34267 0.34269 0.34272 0.34275 0.34278 0.34295 0.34304 0.34310 0.34321 0.34333 0.34394 0.34540 0.34657 0.35335 0.37068 0.37543 0.37735 0.41404 0.43627 0.44340 0.46258 0.54227 0.71593 0.91667</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.21548079D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00114025 0.00000112 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000060 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="238">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="238">3.27303 3.31772 3.01734 3.70141 2.82249 2.81833 2.38022 2.59322 2.81349 2.81734 2.88930 2.09100 2.09356 2.89070 2.09760 2.09180 2.92489 2.09094 2.09180 2.92497 2.09196 2.09134 2.91279 2.08569 2.09142 2.91498 2.08491 2.08771 2.91794 2.09543 2.09590 2.91765 2.09587 2.09543 2.08877 2.08318 2.08844 2.08836 2.08460 2.08828 2.09005 2.09023 2.08874 2.09038 2.09010 2.08870 1.83422 2.00656 1.74681 1.92275 1.82369 2.10208 2.05637 2.06607 2.19245 2.04356 2.04700 2.08177 2.01116 2.19025 1.85325 1.90596 1.90534 1.95484 1.94810 1.89535 1.86273 1.91340 1.90689 1.93942 1.94914 1.89194 1.95333 1.89893 1.90398 1.92123 1.91874 1.86538 1.95266 1.90435 1.90006 1.91879 1.92015 1.86565 1.97376 1.91387 1.86197 1.91402 1.93481 1.86154 1.95813 1.88275 1.87489 1.91846 1.93554 1.89187 1.95842 1.91108 1.91280 1.91080 1.91082 1.85716 1.96024 1.91163 1.91060 1.91085 1.91118 1.85644 1.94975 1.91706 1.91286 1.91174 1.88630 1.88476 1.94525 1.92495 1.92048 1.89785 1.88545 1.88848 1.93629 1.93716 1.94360 1.87889 1.88255 1.88278 1.93726 1.93706 1.94357 1.87860 1.88245 1.88229 1.72300 -0.39398 -2.67296 0.81893 2.98989 -1.01180 -0.13851 3.00189 1.75709 -1.38569 -2.35505 0.78535 2.97901 0.86814 -1.20167 -3.07225 1.10885 -0.96214 0.04579 -3.09708 -3.11670 0.02362 -1.70119 0.44092 2.45049 1.46132 -2.67975 -0.67018 -1.52522 0.59030 2.62644 1.59727 -2.57041 -0.53426 -3.13528 -1.00838 1.02066 -1.05621 1.07070 3.09974 1.07331 -3.08297 -1.05393 -3.13811 -1.01099 1.01920 -1.05279 1.07433 3.10453 1.06214 -3.09392 -1.06373 -3.13812 1.01958 -1.01140 1.03101 -1.09448 -3.12546 -1.01937 3.13832 1.10734 -3.14027 1.01576 -1.01341 1.02411 -1.10304 -3.13222 -1.02598 3.13005 1.10088 -0.95366 1.17137 -3.04381 -3.09569 -0.97066 1.09735 1.13654 -3.02162 -0.95361 -1.02101 1.08883 -3.11225 -3.11587 -1.00603 1.07608 1.07561 -3.09774 -1.01563 -1.04362 1.04454 -3.14070 1.08202 -3.11299 -1.01505 3.11172 -1.08330 1.01464 -1.04309 1.04529 -3.14066 1.08452 -3.11029 -1.01305 3.11357 -1.08123 1.01600</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">0.000044 0.000005 0.005662 0.001140</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.563258e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 1 1 2 3 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 3 4 7 8 9 7 7 12 13 10 20 21 11 22 23 14 24 25 15 26 27 16 28 29 17 30 31 18 32 33 19 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.732 1.7557 1.5967 1.9587 1.4936 1.4914 1.2596 1.3723 1.4888 1.4909 1.529 1.1065 1.1079 1.5297 1.11 1.1069 1.5478 1.1065 1.1069 1.5478 1.107 1.1067 1.5414 1.1037 1.1067 1.5425 1.1033 1.1048 1.5441 1.1089 1.1091 1.544 1.1091 1.1089 1.1053 1.1024 1.1052 1.1051 1.1031 1.1051 1.106 1.1061 1.1053 1.1062 1.106 1.1053</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="86">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">2 2 2 3 3 4 1 1 7 7 12 1 1 5 2 2 2 10 10 20 3 3 3 11 11 22 8 8 8 14 14 24 9 9 9 15 15 26 6 6 6 16 16 28 6 6 6 17 17 30 10 10 10 18 18 32 11 11 11 19 19 34 12 12 12 36 36 37 13 13 13 39 39 40 14 14 14 42 42 43 15 15 15 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">3 4 7 4 7 7 8 9 12 13 13 5 6 6 10 20 21 20 21 21 11 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 16 28 29 28 29 29 17 30 31 30 31 31 18 32 33 32 33 33 19 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">105.0933 114.9677 100.0848 110.1653 104.4897 120.4404 117.8215 118.377 125.618 117.0876 117.2842 119.2766 115.2311 125.4923 106.1834 109.2032 109.1677 112.0038 111.6177 108.5955 106.7268 109.6296 109.2568 111.1203 111.6775 108.4001 111.9173 108.8005 109.0898 110.0786 109.936 106.8785 111.8789 109.1114 108.8652 109.9388 110.0162 106.8938 113.088 109.6568 106.6828 109.6654 110.8562 106.6586 112.1927 107.8734 107.4235 109.9199 110.8982 108.3961 112.209 109.4968 109.5953 109.4811 109.482 106.4076 112.3136 109.5284 109.4693 109.4836 109.5027 106.3663 111.7126 109.8395 109.5989 109.5344 108.077 107.989 111.4548 110.2913 110.0354 108.7386 108.0282 108.202 110.9413 110.991 111.3603 107.6523 107.8623 107.8753 110.9966 110.9853 111.3586 107.6359 107.8562 107.8472</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="105">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">3 4 7 2 4 7 2 2 3 3 4 4 1 1 1 1 1 1 12 12 13 13 7 7 7 13 13 13 7 7 7 12 12 12 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">2 2 2 3 3 3 7 7 7 7 7 7 8 8 8 9 9 9 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">8 8 8 9 9 9 5 6 5 6 5 6 10 20 21 11 22 23 1 5 1 5 16 28 29 16 28 29 17 30 31 17 30 31 14 24 25 14 24 25 14 24 25 15 26 27 15 26 27 15 26 27 18 32 33 18 32 33 18 32 33 19 34 35 19 34 35 19 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">98.7207 -22.5733 -153.1491 46.921 171.3081 -57.972 -7.9361 171.9956 100.674 -79.3942 -134.9345 44.9973 170.6847 49.741 -68.8506 -176.0269 63.5322 -55.1264 2.6234 -177.4497 -178.5735 1.3533 -97.4713 25.2626 140.4027 83.7277 -153.5384 -38.3983 -87.3887 33.8214 150.4841 91.5166 -147.2734 -30.6106 -179.6386 -57.7758 58.4797 -60.5164 61.3465 177.602 61.4959 -176.6413 -60.3858 -179.8005 -57.9256 58.3959 -60.3202 61.5547 177.8762 60.8563 -177.2688 -60.9473 -179.8008 58.4176 -57.9489 59.0726 -62.709 -179.0755 -58.4059 179.8125 63.446 -179.9239 58.1989 -58.064 58.6774 -63.1998 -179.4627 -58.7841 179.3388 63.0759 -54.6408 67.1143 -174.3973 -177.3699 -55.6148 62.8736 65.1188 -173.1262 -54.6378 -58.4997 62.3852 -178.3187 -178.526 -57.6411 61.655 61.6278 -177.4873 -58.1913 -59.7953 59.8479 -179.9487 61.9953 -178.3615 -58.1581 178.2882 -62.0685 58.1348 -59.7645 59.8908 -179.9464 62.1382 -178.2065 -58.0437 178.3946 -61.9501</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.0378"
                                 y3="0.9110"
                                 z3="-0.5549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.3683" y3="1.0506" z3="0.2456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.0510"
                                 y3="-0.6575"
                                 z3="-0.9827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.1250"
                                 y3="1.8293"
                                 z3="-1.7449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.9955"
                                 y3="1.4681"
                                 z3="1.7380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.7040"
                                 y3="0.9653"
                                 z3="0.2432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.3745"
                                 y3="1.1455"
                                 z3="0.6160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.5935"
                                 y3="0.9071"
                                 z3="-0.4521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.1280"
                                 y3="-1.6396"
                                 z3="0.0238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.7424"
                                 y3="1.0836"
                                 z3="0.5306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.0773"
                                 y3="-3.0181"
                                 z3="-0.6195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.1276"
                                 y3="0.5970"
                                 z3="-1.0993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.7679"
                                 y3="1.1609"
                                 z3="1.2172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.0980"
                                 y3="0.9568"
                                 z3="-0.1588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.2479"
                                 y3="-4.1285"
                                 z3="0.4132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.3767"
                                 y3="1.8201"
                                 z3="-1.9575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.0911"
                                 y3="-0.1239"
                                 z3="1.9515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.2423"
                                 y3="1.1765"
                                 z3="0.8177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.1534"
                                 y3="-5.5042"
                                 z3="-0.2270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.6431"
                                 y3="1.6657"
                                 z3="-1.2401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.6334"
                                 y3="-0.0824"
                                 z3="-0.9183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.6678"
                                 y3="-1.5409"
                                 z3="0.7690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.0916"
                                 y3="-1.4914"
                                 z3="0.5204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.6541"
                                 y3="2.0626"
                                 z3="1.0179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.6528"
                                 y3="0.3404"
                                 z3="1.3328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.8771"
                                 y3="-3.1346"
                                 z3="-1.1485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.8567"
                                 y3="-3.0904"
                                 z3="-1.3883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.3573"
                                 y3="-0.0150"
                                 z3="-1.5719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.0296"
                                 y3="-0.0220"
                                 z3="-1.0394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.4481"
                                 y3="1.9141"
                                 z3="1.9462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.6577"
                                 y3="1.5548"
                                 z3="0.7143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.1739"
                                 y3="1.6905"
                                 z3="-0.9697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.1943"
                                 y3="-0.0373"
                                 z3="-0.6104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.5239"
                                 y3="-4.0401"
                                 z3="1.1866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.2193"
                                 y3="-4.0277"
                                 z3="0.9112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.2275"
                                 y3="2.3949"
                                 z3="-1.5763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.5190"
                                 y3="2.4959"
                                 z3="-1.9803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.6084"
                                 y3="1.5227"
                                 z3="-2.9849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.4318"
                                 y3="-0.9015"
                                 z3="1.2601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.2118"
                                 y3="-0.5104"
                                 z3="2.4776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.8818"
                                 y3="0.0466"
                                 z3="2.6885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.1936"
                                 y3="2.1762"
                                 z3="1.2611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.2141"
                                 y3="0.4397"
                                 z3="1.6269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.2035"
                                 y3="1.0796"
                                 z3="0.3033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.8211"
                                 y3="-5.6489"
                                 z3="-0.7044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.9312"
                                 y3="-5.6379"
                                 z3="-0.9857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.2798"
                                 y3="-6.2842"
                                 z3="0.5302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 28 N 1 O 4 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">265.11716099999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H28NO4P/c1-5-9-11-17-19(16,18-12-10-6-2)13(15)14(7-3)8-4/h5-12H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,8,9,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:13.3,15.1,16.1,19.4/rA:47P4OOO1O1NC3CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s5s6;s2;s3;s8;s9;s6;s6;s10;s11;s12;s13;s14;s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 1.624009 0.000000 1.625847 2.537861 0.000000 1.505649 2.607376 2.602037 0.000000 2.546555 2.826502 3.579450 3.608161 0.000000 2.783619 4.073194 3.342861 3.369017 2.325125 0.000000 1.792418 2.769324 2.749237 2.757296 1.227435 1.392488 0.000000 2.633310 1.417213 3.118155 3.148337 4.241719 5.343251 4.116151 0.000000 2.620676 2.970642 1.417605 3.901996 3.722705 3.854071 3.219470 3.576430 0.000000 3.936752 2.391373 4.439751 4.548709 4.904422 6.453888 5.117987 1.522111 4.553740 0.000000 3.931316 4.355387 2.391821 4.980435 5.180222 4.934304 4.579274 4.665456 1.522060 5.619576 0.000000 3.153067 4.714618 3.324580 3.309225 3.654441 1.455125 2.513258 5.765936 4.106417 7.077447 4.854950 0.000000 4.137201 5.228453 4.686308 4.742522 2.837570 1.455616 2.467801 6.581671 4.944193 7.542016 5.968507 2.468631 0.000000 5.151256 3.752732 5.458661 5.527811 6.402345 7.812354 6.521440 2.522105 5.610306 1.526107 6.420242 8.287007 8.974364 0.000000 5.139592 5.301553 3.753095 6.347585 5.884137 5.889772 5.521629 5.622086 2.522029 6.276249 1.525963 6.001000 6.689605 7.050598 0.000000 3.733899 5.287798 4.260166 3.258656 4.410299 2.454850 3.329684 6.224394 5.308295 7.577246 6.093319 1.514771 3.265931 8.706386 7.358246 0.000000 4.876710 5.839058 5.021620 5.762665 3.487519 2.455339 3.282507 7.178031 4.879977 8.052375 5.688760 3.279544 1.514716 9.490039 6.101648 4.423775 0.000000 6.433831 4.909076 6.797839 6.894605 7.301899 8.967215 7.619533 3.872817 6.778301 2.518046 7.593908 9.581531 10.018181 1.520277 8.014953 10.032005 10.476435 0.000000 6.426419 6.683168 4.909518 7.494114 7.334450 7.088036 6.874855 6.863638 3.872813 7.540158 2.518043 6.982157 7.866757 8.136230 1.520308 8.312738 7.190916 9.099333 0.000000 2.868152 2.052015 3.566748 2.818504 4.706117 5.593051 4.456100 1.094933 4.341449 2.163950 5.376472 5.870513 6.884335 2.774578 6.484068 6.064363 7.664100 4.174697 7.657182 0.000000 2.873015 2.058842 2.746068 3.456390 4.756984 5.561888 4.463751 1.094552 3.096684 2.165352 3.904006 5.803746 6.861691 2.780473 4.882052 6.389111 7.311387 4.197938 6.002017 1.777499 0.000000 2.856821 3.336993 2.056524 4.239407 3.178117 3.271638 2.782010 4.256744 1.094697 5.137577 2.159913 3.756565 4.136572 6.351674 2.767810 5.105709 3.889110 7.425370 4.168229 5.028004 3.983984 0.000000 2.864147 2.571739 2.064033 4.199851 3.820625 4.529768 3.611652 2.992367 1.094121 3.695601 2.158469 4.978603 5.579871 4.744074 2.770851 6.088655 5.547836 5.808252 4.188244 3.933674 2.536195 1.777566 0.000000 4.174926 2.616385 5.012894 4.687120 4.742442 6.498435 5.127320 2.149640 5.208445 1.097132 6.425581 7.254101 7.479229 2.166163 7.092079 7.638322 8.101883 2.742997 8.429777 2.505637 3.064592 5.632582 4.409629 0.000000 4.184438 2.627799 4.480567 5.095177 4.800269 6.479709 5.141569 2.151542 4.249482 1.097223 5.279697 7.207966 7.466818 2.166431 5.692985 7.901231 7.782439 2.769459 6.988428 3.065245 2.507067 4.746024 3.251958 1.750753 0.000000 4.174166 4.949872 2.616478 5.055853 5.434220 4.699316 4.656192 5.372651 2.149311 6.477065 1.097403 4.357982 5.692502 7.308959 2.166188 5.608167 5.385546 8.552040 2.743373 5.953409 4.657524 2.502098 3.059594 7.227444 6.225148 0.000000 4.184004 4.480987 2.628200 5.029349 5.829607 5.638180 5.190214 4.457909 2.151709 5.425101 1.097153 5.436459 6.800670 5.990002 2.166493 6.508354 6.665967 7.216478 2.769419 5.082684 3.525000 3.062514 2.501023 6.337875 5.195474 1.750863 0.000000 2.696636 4.280059 2.465559 2.900782 3.874213 2.091836 2.664500 5.158938 3.370801 6.544751 3.981577 1.091447 3.339403 7.650016 5.258191 2.134351 3.928393 9.004609 6.184148 5.285721 5.033768 3.265363 4.295624 6.867344 6.684676 3.478816 4.452144 0.000000 4.127917 5.651462 4.029433 4.378464 4.374941 2.092138 3.339605 6.713688 4.586138 8.005700 5.100937 1.095606 2.561246 9.222071 6.104948 2.159287 2.993267 10.507005 6.943486 6.885749 6.664374 4.108414 5.551468 8.222973 8.048474 4.431528 5.780375 1.755048 0.000000 4.346476 5.180288 5.170287 4.967334 2.501502 2.086652 2.580697 6.577752 5.395637 7.375428 6.583150 3.333548 1.095912 8.853433 7.247311 3.905484 2.137036 9.783732 8.527882 6.878730 7.012561 4.588343 5.851428 7.164149 7.299012 6.455740 7.395621 4.157920 3.605611 0.000000 4.834131 6.065194 5.384772 5.164144 3.803576 2.094371 3.310074 7.372917 5.795162 8.415311 6.716447 2.558854 1.095358 9.812930 7.513686 2.974871 2.160957 10.907053 8.594313 7.558681 7.648918 5.050312 6.509330 8.332830 8.421503 6.305032 7.510487 3.603168 2.440547 1.763464 0.000000 5.285972 4.045864 5.728250 5.357102 6.741112 8.003646 6.759661 2.745922 6.126803 2.160653 6.947581 8.374213 9.220564 1.096191 7.748461 8.608444 9.882595 2.144871 8.804586 2.545325 3.098380 6.898586 5.386099 2.529586 3.072136 7.741328 6.455265 7.745344 9.361727 9.104469 9.975702 0.000000 5.317633 4.068727 5.294944 5.750325 6.789318 8.007308 6.786178 2.771482 5.351352 2.160165 5.921903 8.360346 9.224795 1.096107 6.500196 8.872804 9.632730 2.147343 7.446117 3.131350 2.579737 6.207074 4.497251 3.071344 2.508965 6.837011 5.361093 7.612598 9.233884 9.221456 10.067349 1.764881 0.000000 5.270911 5.511908 4.046169 6.572874 5.555782 5.540475 5.285788 6.072751 2.745811 6.699549 2.160538 5.788548 6.129835 7.640999 1.096192 7.236420 5.352253 8.551635 2.144898 6.962393 5.482931 2.537932 3.090232 7.397776 6.054335 2.529303 3.072149 5.212687 5.778420 6.676858 6.972394 8.363871 7.207595 0.000000 5.302877 5.123900 4.069247 6.570119 5.982705 6.385026 5.794561 5.300874 2.771540 5.712817 2.160208 6.657740 7.203289 6.405814 1.096258 7.971789 6.672498 7.233462 2.147486 6.250608 4.572979 3.124987 2.569406 6.559832 5.017964 3.071626 2.509524 5.921116 6.884869 7.626325 8.108157 7.202392 5.834311 1.764864 0.000000 4.560570 6.036509 5.206982 4.144736 4.721162 2.770449 3.808778 7.071309 6.148812 8.347325 6.981929 2.160961 3.088305 9.541613 8.157332 1.095248 4.336857 10.808906 9.132835 6.917363 7.324065 5.801932 6.913198 8.304211 8.647714 6.479472 7.481507 3.050457 2.483713 3.639593 2.477436 9.447246 9.778490 7.922089 8.780950 0.000000 3.271090 4.706870 4.126762 2.496198 4.147672 2.705719 3.142329 5.567525 5.303337 6.892339 6.244737 2.179995 3.683203 7.981565 7.567513 1.092188 4.979348 9.291394 8.614951 5.280569 5.858558 5.223155 5.931989 6.876345 7.328979 5.923703 6.553820 2.549030 3.083346 4.076656 3.566592 7.800685 8.233391 7.531864 8.055620 1.758519 0.000000 4.362140 5.952021 4.627869 3.710213 5.397778 3.398421 4.254300 6.727377 5.745703 8.160013 6.308595 2.154896 4.220662 9.171068 7.638992 1.094387 5.226121 10.564843 8.434126 6.491997 6.768105 5.667851 6.592566 8.310103 8.530263 5.702877 6.615659 2.434408 2.519619 4.949206 3.845275 9.012102 9.249831 7.606596 8.324255 1.768664 1.772888 0.000000 5.087889 6.203311 4.927585 5.919106 4.201375 2.739402 3.735259 7.453691 4.781737 8.443361 5.323990 3.084349 2.167048 9.812423 5.747205 4.344340 1.094885 10.883483 6.664861 7.930683 7.438643 3.849378 5.603846 8.615470 8.179753 4.839833 6.306627 3.620726 2.494591 3.060393 2.526329 10.196075 9.844156 5.012773 6.467595 4.353522 5.069647 4.957293 0.000000 4.614186 5.328777 4.688920 5.729925 3.061610 2.725453 3.095679 6.655370 4.295403 7.395441 5.167085 3.745349 2.165895 8.840591 5.414972 5.012837 1.095140 9.745815 6.601323 7.268876 6.773602 3.233138 4.828276 7.476071 7.011217 5.048351 6.176915 4.168218 3.643710 2.493276 3.076509 9.329941 8.967836 4.620635 5.870235 5.089845 5.421318 5.842062 1.767389 0.000000 5.893315 6.785243 6.108199 6.742418 4.245873 3.400928 4.219478 8.153768 5.919628 8.950348 6.702829 4.210414 2.155728 10.417869 6.994446 5.195762 1.094279 11.336762 8.041440 8.641730 8.336899 4.895144 6.538166 8.928424 8.646597 6.393765 7.706585 4.952565 3.824682 2.468615 2.494465 10.825984 10.602715 6.160204 7.548651 4.912346 5.777507 5.998990 1.772490 1.773028 0.000000 6.612786 5.057839 7.215229 7.005789 7.239613 9.037128 7.665157 4.184064 7.272052 2.781328 8.241756 9.744236 10.013203 2.168730 8.707441 10.103308 10.561352 1.094703 9.883673 4.372947 4.746165 7.819067 6.326953 2.553647 3.135437 9.165455 7.952289 9.270660 10.706923 9.669562 10.882823 2.500432 3.066055 9.152745 7.959552 10.802685 9.301520 10.702092 11.062159 9.856939 11.368252 0.000000 6.638421 5.075723 6.874979 7.313290 7.283425 9.040099 7.688103 4.201125 6.628275 2.779529 7.393444 9.732639 10.016402 2.168363 7.611640 10.331354 10.325704 1.094748 8.689015 4.740760 4.424030 7.212442 5.585114 3.091648 2.580041 8.412109 7.089060 9.160129 10.595080 9.779260 10.966874 3.064123 2.504602 8.103278 6.739282 11.095508 9.669896 10.905187 10.736319 9.511781 11.153498 1.774729 0.000000 7.293926 5.835557 7.569616 7.646181 8.332640 9.908342 8.583951 4.674664 7.585174 3.468558 8.271967 10.437041 11.009698 2.159108 8.690038 10.844362 11.477498 1.094487 9.660826 4.850036 4.871177 8.309107 6.634191 3.751691 3.770114 9.228396 7.780249 9.804255 11.366569 10.809815 11.877828 2.472449 2.473701 9.311512 7.890799 11.658931 10.087009 11.309544 11.841471 10.757981 12.361664 1.771951 1.772090 0.000000 6.608192 7.111911 5.058120 7.582260 7.526448 6.941967 6.943600 7.396234 4.183964 8.226622 2.781266 6.669869 7.664826 8.886433 2.168734 7.992954 6.947829 9.939542 1.094760 8.111167 6.554788 4.366929 4.737443 9.080802 7.748399 2.553833 3.135068 5.903668 6.486039 8.433610 8.284051 9.480359 8.227024 2.500489 3.066217 8.778752 8.417158 8.025059 6.279667 6.499596 7.774302 10.691183 9.591666 10.520569 0.000000 6.634202 6.814924 5.076328 7.579645 7.850220 7.637220 7.341404 6.773846 4.201264 7.441813 2.779676 7.440480 8.553244 7.844492 2.168435 8.667420 8.015911 8.825876 1.094748 7.505857 5.810818 4.735101 4.414468 8.409893 6.965818 3.092404 2.580192 6.540250 7.493381 9.209072 9.266107 8.467952 7.048517 3.064175 2.504790 9.564877 8.891109 8.710853 7.499258 7.446486 8.922122 9.685098 8.465928 9.280521 1.774769 0.000000 7.283489 7.420588 5.835927 8.436162 7.948794 7.844787 7.612129 7.617934 4.674590 8.140889 3.468462 7.849622 8.502080 8.724784 2.159108 9.232460 7.685971 9.554900 1.094408 8.480569 6.789691 4.842919 4.861075 9.016253 7.477073 3.751857 3.770121 7.118707 7.762069 9.116711 9.266214 9.476168 8.029760 2.472404 2.473785 10.003993 9.551233 9.403282 7.190646 7.022849 8.448633 10.348218 9.034904 10.110126 1.771955 1.771998 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3330823 0.1992918 0.1489950</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="254">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</array>
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                     <matrix cols="1"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.7235 -3.9351 0.7740</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3651</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.0227 -127.4390 -136.7151</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.5198 -1.8837 0.2536</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.3695 -6.0467 -15.3228 -1.5198 -1.8837 0.2536</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-50.5281 -10.3085 16.1370 -0.2966 25.7352 2.7343 -11.0825 -15.4924 11.9603 -3.3786</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5978.6679 -3451.1226 -1054.4416 -53.0277 -98.0687 -14.4173 27.5805 -18.8678 27.6891 -1577.3146 -1178.0159 -772.8556 16.7612 -8.8648 -10.9266</array>
                  </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>
                           <atom elementType="P"
                                 id="a1"
                                 x3="0.023939"
                                 y3="0.496182"
                                 z3="-0.755232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.500802"
                                 y3="0.596855"
                                 z3="0.143993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.184825"
                                 y3="-1.21226"
                                 z3="-1.101637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.001473"
                                 y3="1.339451"
                                 z3="-2.110911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.870841"
                                 y3="0.93976"
                                 z3="1.859831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.566455"
                                 y3="1.035658"
                                 z3="0.249748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.269827"
                                 y3="0.869485"
                                 z3="0.667205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.741516"
                                 y3="0.980119"
                                 z3="-0.593956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.003524"
                                 y3="-2.188991"
                                 z3="0.009568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.813818"
                                 y3="1.217606"
                                 z3="0.469749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.139533"
                                 y3="-3.584014"
                                 z3="-0.601498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.050169"
                                 y3="0.900591"
                                 z3="-1.151824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.58066"
                                 y3="1.354119"
                                 z3="1.295057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.166336"
                                 y3="1.634996"
                                 z3="-0.156454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.03139"
                                 y3="-4.698508"
                                 z3="0.458907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.17306"
                                 y3="2.252597"
                                 z3="-1.881779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.170807"
                                 y3="0.083504"
                                 z3="1.940584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.255777"
                                 y3="1.871851"
                                 z3="0.911857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.109298"
                                 y3="-6.111338"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a20"
                                 x3="2.54279"
                                 y3="1.889297"
                                 z3="-1.192515">
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                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.023879"
                                 y3="0.158946"
                                 z3="-1.281932">
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                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.763318"
                                 y3="-2.014948"
                                 z3="0.793003">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.003545"
                                 y3="-2.040672"
                                 z3="0.46041">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a24"
                                 x3="3.458953"
                                 y3="2.00187"
                                 z3="1.164941">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a25"
                                 x3="3.94301"
                                 y3="0.294028"
                                 z3="1.066079">
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                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.133274"
                                 y3="-3.669142"
                                 z3="-1.081825">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a27"
                                 x3="0.615682"
                                 y3="-3.703373"
                                 z3="-1.401599">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.374278"
                                 y3="0.234368"
                                 z3="-1.71527">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.030447"
                                 y3="0.389321"
                                 z3="-1.101731">
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                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.090319"
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                                 z3="2.06495">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.372621"
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                                 z3="0.814961">
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                           <atom elementType="H"
                                 id="a32"
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                                 y3="2.558394"
                                 z3="-0.754568">
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                           <atom elementType="H"
                                 id="a33"
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                                 y3="0.851428"
                                 z3="-0.863989">
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                                 id="a34"
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                                 id="a35"
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                                 y3="-4.60013"
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                                 id="a36"
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                                 z3="-1.32122">
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                                 id="a37"
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                                 z3="-2.031147">
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                           <atom elementType="H"
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                                 y3="-0.487132"
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                           <atom elementType="H"
                                 id="a41"
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                                 y3="0.359224"
                                 z3="2.686556">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.954136"
                                 y3="2.671869"
                                 z3="1.613449">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.434969"
                                 y3="0.955572"
                                 z3="1.504968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.214652"
                                 y3="2.169861"
                                 z3="0.449837">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.104388"
                                 y3="-6.246214"
                                 z3="-0.611592">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.651925"
                                 y3="-6.28354"
                                 z3="-0.931361">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.014442"
                                 y3="-6.894283"
                                 z3="0.622643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 28 N 1 O 4 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">265.11716099999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H28NO4P/c1-5-9-11-17-19(16,18-12-10-6-2)13(15)14(7-3)8-4/h5-12H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,8,9,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:13.3,15.1,16.1,19.4/rA:47P4OOO1O1NC3CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s5s6;s2;s3;s8;s9;s6;s6;s10;s11;s12;s13;s14;s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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10.104474 2.180989 8.973706 3.157068 2.610800 7.090061 5.512935 3.103453 2.545490 8.035298 6.704678 7.950337 9.550827 9.150913 10.081254 1.776075 0.000000 5.498596 5.729363 4.136740 6.837824 5.538393 5.982462 5.493738 6.795370 2.781534 7.390878 2.184839 6.412301 6.573056 8.666457 1.109086 7.897313 5.827657 9.498687 2.180861 7.637354 6.542812 2.592540 3.160164 7.784449 6.737706 2.542958 3.102502 5.884425 6.409257 7.000290 7.486868 9.373038 8.522476 0.000000 5.463835 5.279345 4.137129 6.756027 5.926793 6.718474 5.937785 6.036919 2.779450 6.468958 2.183902 7.158621 7.535793 7.565382 1.108855 8.517837 7.066014 8.321696 2.180936 6.997972 5.620449 3.146840 2.604393 7.039987 5.699497 3.101357 2.542112 6.479602 7.390903 7.836663 8.493350 8.375381 7.284442 1.775584 0.000000 4.591780 5.993363 5.532350 4.214904 4.778702 2.779268 3.844024 6.880763 6.545334 8.020672 7.539322 2.204132 3.080136 9.145503 8.752843 1.105328 4.366708 10.365093 9.869535 6.441187 7.384277 6.206542 7.166519 7.739380 8.537394 7.155527 8.001045 3.107645 2.593509 3.599942 2.428618 8.862231 9.560567 8.536330 9.256277 0.000000 3.355710 4.753948 4.476218 2.559896 4.460304 2.844848 3.377491 5.397259 5.718130 6.652167 6.747713 2.178172 3.851108 7.647097 8.101712 1.102372 5.153719 8.964252 9.233457 4.855221 5.827729 5.664971 6.218236 6.511206 7.261181 6.512468 7.002585 2.483592 3.099712 4.258328 3.671542 7.313471 7.981005 8.097508 8.496795 1.803282 0.000000 4.517429 6.139220 5.095490 3.787102 5.601640 3.468075 4.430530 6.858834 6.316161 8.207873 7.044523 2.177159 4.237169 9.218152 8.408381 1.105155 5.248655 10.588469 9.338633 6.401025 7.110733 6.211614 7.050943 8.159896 8.725386 6.534281 7.337388 2.528204 2.495067 4.972008 3.767893 8.925434 9.437096 8.363995 9.004807 1.789191 1.785803 0.000000 5.168715 6.342894 5.054862 6.009759 4.121243 2.789142 3.706766 7.755578 5.062304 8.676338 5.709027 3.189974 2.201761 10.146352 6.281451 4.421371 1.105114 11.175337 7.285173 7.961554 8.090297 4.161760 5.883049 8.503274 8.633312 5.205037 6.648706 3.771936 2.556204 3.108313 2.567826 10.350861 10.454395 5.600767 6.961666 4.413360 5.205328 4.964753 0.000000 4.780731 5.507429 4.835402 5.967816 2.946652 2.800598 3.080094 6.993865 4.507839 7.654332 5.424922 3.878696 2.185530 9.184316 5.775241 5.133956 1.103123 10.038982 7.007077 7.350095 7.442027 3.455468 5.059815 7.390629 7.493721 5.261171 6.417047 4.350050 3.720684 2.508431 3.106126 9.500500 9.579193 5.011105 6.213165 5.133501 5.628061 5.929831 1.794831 0.000000 6.040376 6.926767 6.277998 6.955256 4.190801 3.467006 4.218308 8.373962 6.170816 9.068987 7.027542 4.311658 2.183720 10.573988 7.432265 5.250694 1.105071 11.434147 8.556748 8.564550 8.898403 5.162437 6.783655 8.690427 9.027939 6.701109 8.003863 5.095554 3.895612 2.531324 2.524630 10.770305 11.042281 6.637092 7.949565 4.911817 5.944553 5.972991 1.788397 1.788752 0.000000 6.746221 5.128077 7.755320 7.147054 7.045652 8.782786 7.505305 4.249186 7.849215 2.829114 9.009709 9.584449 9.630689 2.197337 9.525457 9.782541 10.455673 1.106006 10.817183 4.485881 4.825393 8.231863 6.931514 2.622212 3.162020 9.884548 8.844960 9.294313 10.595948 9.082579 10.382259 2.545225 3.106819 9.851159 8.810887 10.196765 8.906068 10.598621 11.093044 9.889422 11.186596 0.000000 6.813285 5.130978 7.437442 7.389980 7.314440 9.088874 7.750686 4.248256 7.313547 2.830330 8.262512 9.850350 10.025753 2.198037 8.606316 10.269690 10.650481 1.106100 9.772401 4.826728 4.476266 7.819604 6.290385 3.172858 2.615363 9.238927 8.001125 9.407067 10.800021 9.595916 10.875748 3.107120 2.546637 9.040934 7.775164 10.812721 9.465255 11.035743 11.190126 9.965140 11.449790 1.785678 0.000000 7.480625 5.934305 8.282395 7.699153 8.299182 9.848680 8.586303 4.744885 8.437641 3.531693 9.396617 10.466275 10.859033 2.202106 9.938502 10.646494 11.670642 1.105311 11.071382 4.960073 4.960381 9.015453 7.503769 3.826861 3.821275 10.301835 9.026023 10.019052 11.490428 10.432614 11.594988 2.526488 2.526481 10.439678 9.186350 11.191074 9.722920 11.342845 12.195323 11.104619 12.488789 1.787430 1.787653 0.000000 6.837665 7.361081 5.140665 7.811095 7.602676 7.476978 7.231588 8.186036 4.251396 9.003703 2.831670 7.426623 8.217803 10.081795 2.198034 8.838697 7.482102 11.063268 1.106179 8.934535 7.649707 4.471334 4.824847 9.592238 8.430040 2.619781 3.169983 6.695421 7.268588 8.870027 8.944286 10.730672 9.702603 2.547093 3.107336 9.624537 9.110518 9.006142 6.928271 6.909926 8.319055 11.589036 10.638959 11.881219 0.000000 6.811022 7.015469 5.142667 7.741086 7.892124 8.082305 7.577223 7.565777 4.251012 8.260017 2.832429 8.084914 9.011412 9.147874 2.197779 9.402097 8.487994 10.065337 1.106032 8.392784 6.874205 4.816349 4.479128 8.995660 7.621378 3.169330 2.622918 7.228799 8.153570 9.548135 9.807818 9.867157 8.629982 3.107098 2.545789 10.273577 9.470970 9.609505 8.074886 7.830547 9.405511 10.713956 9.580399 10.790601 1.785576 0.000000 7.517819 7.652157 5.941231 8.675647 7.980387 8.347697 7.869398 8.421594 4.745076 8.958871 3.532719 8.561579 9.022917 9.994878 2.201936 10.004884 8.242741 10.764897 1.105294 9.318723 7.901402 4.943869 4.956024 9.555118 8.203785 3.824133 3.826349 7.873340 8.507965 9.505983 9.880230 10.788198 9.610715 2.525746 2.526995 10.750031 10.181929 10.313080 7.876592 7.478441 9.022219 11.303668 10.179483 11.577201 1.787487 1.787266 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2762383 0.1949431 0.1376042</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= 243 244 244 244 244 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 15225 NPrTT= 74402 LenC2= 12925 LenP2D= 38335.</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= 254 RedAO= T EigKep= 3.19D-03 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 238 238 239 239 240 MxSgAt= 47 MxSgA2= 47.</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">-1207.08687671750</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.85422726262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.232649454883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.51703142566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.662804163045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.60396954844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086938122782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.79930031059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.195330762150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.81072133781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011421027221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.81961202038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008890682570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.82146967902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001857658636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.82151156008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041881065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.82151296309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001403001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.82158250241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069539327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.82158269063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000188214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.82158285340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000162769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.82158296273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.82158298858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.82158298999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.82158299026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.82158299028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.82158299027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-1207.82158299</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.204375230041e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.386558633761e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.198081820709e+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">Keep J ints in memory in canonical form, NReq=532916105.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215240 IEndB=      215240 NGot=   939524096 MDV=   414898552</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   414898552 LenY=   414833595</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  32385 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-6.78062092e-01 -1.54817272e+00 3.04523436e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014493057 0.009459750 0.003219334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007962279 0.006265561 0.055131254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004666619 -0.038603645 -0.039754414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005608495 0.052213650 -0.075735504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005763766 0.019303715 0.065973307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020075145 -0.001125239 -0.000609488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041684831 -0.012169174 -0.008438727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026551883 0.002559527 -0.009898535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003080592 -0.028454905 0.010711134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005620977 -0.000038781 0.000361585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001198546 0.004800840 -0.000399830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007430883 -0.002002595 -0.011967578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002235851 0.010507833 0.012805399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001681211 0.000447768 0.000637583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000323607 0.000831020 -0.001463489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009579829 0.009926878 -0.005977054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002952921 -0.009378074 0.004237723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005585311 -0.000300145 -0.000016667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000649391 -0.005258467 0.001717160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002232394 0.004686519 -0.007558961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002610347 -0.008989930 -0.006041980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006296341 -0.001373410 0.009969799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007392764 0.000685932 0.006704322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001099081 0.006175505 0.001303215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000600423 -0.005351705 0.004318864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006367211 -0.000436340 -0.002149587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005562283 0.000284177 -0.003701684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005872435 -0.006238748 -0.003586458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004775105 -0.004193812 0.002329440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002839600 0.004820061 0.002848566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003673228 0.002228713 -0.005177575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000338596 0.004238020 -0.006808966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000239979 -0.006819772 -0.004781218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004709604 0.001795615 0.006501963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006282828 0.001659347 0.004672611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007244913 0.003823290 0.001651385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008287946 -0.000569286 -0.000774672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001401625 -0.001186899 -0.006811655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003133243 -0.005336266 -0.004086449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004664021 -0.000480108 0.003426595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005218589 0.000195470 0.004799231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000165594 0.006052896 0.003612501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000465175 -0.004092252 0.005965514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007591181 -0.000194189 -0.001307464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005859982 -0.001675976 -0.003706709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004378444 -0.001735290 -0.005380261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000607940 -0.006957080 0.003236439</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.075735504</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013737776</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">-1207.87134139723</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.87137064661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029249382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.87136953767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001108945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.87137082265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001284983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.87137084453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.87137085536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.87137085743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.87137085752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.87137085753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-1207.87137086</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.202426217956e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.255484455742e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.134227524858e+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">Keep J ints in memory in canonical form, NReq=532916105.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215240 IEndB=      215240 NGot=   939524096 MDV=   414898552</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   414898552 LenY=   414833595</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  32385 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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="254">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="254">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="254">-76.479619 -18.781457 -18.779525 -18.759158 -18.736511 -14.054933 -10.017455 -9.948041 -9.947042 -9.947032 -9.946548 -9.900000 -9.897551 -9.894494 -9.893975 -9.890419 -9.888780 -9.884533 -9.881112 -6.450875 -4.667966 -4.667174 -4.665402 -0.971796 -0.948867 -0.915547 -0.875797 -0.865671 -0.721877 -0.717733 -0.710709 -0.689255 -0.659749 -0.650045 -0.609343 -0.587982 -0.580206 -0.565944 -0.536594 -0.522643 -0.519066 -0.491332 -0.467516 -0.450880 -0.440106 -0.430832 -0.427108 -0.410725 -0.404939 -0.394249 -0.390851 -0.385455 -0.383113 -0.381170 -0.375214 -0.360056 -0.355952 -0.355399 -0.344295 -0.342495 -0.340694 -0.332006 -0.322330 -0.318205 -0.317812 -0.315082 -0.310910 -0.304790 -0.295718 -0.292505 -0.290105 -0.284480 -0.282468 -0.278755 -0.261990 -0.240027 -0.235446 -0.232082 -0.223132 -0.206748 -0.059781 -0.034919 0.010448 0.041411 0.062079 0.071711 0.076592 0.078240 0.085696 0.087570 0.091895 0.094276 0.096769 0.107242 0.107861 0.118752 0.128080 0.134200 0.136639 0.139344 0.147209 0.152704 0.153587 0.157329 0.158649 0.161695 0.165432 0.167573 0.171695 0.175907 0.178263 0.179557 0.180753 0.187233 0.189954 0.193900 0.194933 0.199295 0.199979 0.205230 0.210382 0.229475 0.235632 0.237109 0.241210 0.243688 0.247733 0.253846 0.261616 0.265102 0.270135 0.274876 0.276554 0.281734 0.289217 0.292757 0.301511 0.302954 0.305798 0.312373 0.318815 0.323986 0.326665 0.331306 0.342274 0.352393 0.358601 0.368262 0.379730 0.382131 0.392473 0.399359 0.405916 0.416515 0.425558 0.429913 0.436616 0.464666 0.467838 0.474470 0.483538 0.486957 0.490490 0.503031 0.522589 0.534356 0.544639 0.586167 0.616866 0.637142 0.665237 0.682229 0.693740 0.704218 0.737420 0.751466 0.765630 0.789159 0.797908 0.826154 0.845925 0.853282 0.857512 0.870439 0.879878 0.886683 0.910890 0.921270 0.937146 0.945300 0.953801 0.965337 0.969134 0.979007 0.987137 0.991808 0.996542 1.020804 1.026374 1.034526 1.045111 1.061001 1.079499 1.082181 1.084933 1.085628 1.095831 1.098023 1.105464 1.115560 1.130488 1.135404 1.142826 1.147231 1.153967 1.174724 1.178495 1.188458 1.191690 1.206562 1.233041 1.243541 1.248752 1.381528 1.399337 1.411063 1.448741 1.550174 1.592222 1.714011 1.768917 4.689872 4.771491 4.842017 6.347443 22.420324 22.476991 22.485634 22.495517 22.523561 22.576146 22.579713 22.612020 22.634306 22.638651 22.639494 22.659614 22.663513 31.481308 41.470599 41.494202 41.548079 41.561448 166.727539</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.202426217956D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7791S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T04:01:24.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">P O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">1.303518 -0.526032 -0.496779 -0.605650 -0.176605 -0.051519 -0.185029 -0.249586 -0.284085 -0.364790 -0.363841 -0.390158 -0.375750 -0.355895 -0.355966 -0.662160 -0.665182 -0.691201 -0.689939 0.237335 0.205145 0.210105 0.226527 0.218472 0.204748 0.206626 0.214137 0.267930 0.221842 0.261287 0.226764 0.203364 0.196673 0.198892 0.201794 0.198415 0.285890 0.220945 0.211270 0.245082 0.226337 0.216441 0.212406 0.219028 0.213368 0.214986 0.220841</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="254">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="254">1   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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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>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">P O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">1.197543 -0.522792 -0.493052 -0.622925 -0.197135 -0.072586 -0.100065 -0.258671 -0.262079 -0.350334 -0.351201 -0.372944 -0.353493 -0.348473 -0.348582 -0.643162 -0.654664 -0.683504 -0.682949 0.234042 0.207035 0.204334 0.226135 0.214970 0.205290 0.204610 0.211582 0.276730 0.217683 0.256777 0.218652 0.197844 0.193732 0.194385 0.196907 0.200636 0.273868 0.220244 0.211612 0.248073 0.223221 0.213535 0.210936 0.216664 0.211034 0.212990 0.217545</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">-8.86234348e-01 -5.95627023e-01 4.06686395e-01</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">-2.2526 -1.5139 1.0337</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9042</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.3595 -120.0205 -138.8106</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.8826 -2.1765 -0.1584</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">20.0373 -0.6236 -19.4137 -2.8826 -2.1765 -0.1584</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-52.3376 36.1030 35.0663 -5.8475 45.4927 5.3592 -16.8066 6.1416 17.1012 -1.7426</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5924.6715 -4279.9779 -1183.8597 -260.8546 -65.2011 -228.6223 22.6554 -1.9170 37.3959 -1708.2343 -1176.5439 -920.0370 14.2234 -7.4036 -92.6041</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1207.8713709</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.383E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.124E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.8972776,-0.463655,-14.4336226,-2.1431653,-1.6181708,-0.1177419</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H28N1O4P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8862343 -0.595627 0.4066864</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="0.0239385"
                        y3="0.49618227"
                        z3="-0.75523178">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000026321 -0.000008690 -0.000080503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000014965 0.000009307 -0.000020987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000004071 0.000031597 -0.000001436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000002711 -0.000017259 0.000041471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001816 0.000001518 -0.000015759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000005399 0.000007535 -0.000005374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000025634 0.000007173 0.000054112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000028337 -0.000011701 0.000022578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000005478 -0.000020162 0.000016897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002897 -0.000001208 -0.000002087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001121 0.000002833 0.000000315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000008398 0.000000121 0.000008978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000007362 -0.000006838 -0.000004571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003078 -0.000000822 -0.000000641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001563 0.000002432 -0.000001901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000966 -0.000000917 -0.000003013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000311 0.000003772 0.000003995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000385 -0.000001541 0.000000473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000755 -0.000001072 -0.000002076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005408 0.000003273 -0.000000501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002386 0.000000710 -0.000004821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000623 0.000001621 -0.000000971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001341 0.000003009 -0.000002990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000902 -0.000001044 0.000001415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001715 -0.000002056 0.000000229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001476 0.000000602 -0.000001450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000495 -0.000000575 -0.000001494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000148 -0.000002378 -0.000000372</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000277 0.000004887 0.000003209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000625 -0.000000471 -0.000000901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000643 -0.000002025 0.000000235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000875 -0.000000095 -0.000000068</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000793 0.000002038 0.000002150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000001345 0.000002199 0.000002101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000000304 0.000001690 0.000001312</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000000047 -0.000000321 0.000000021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000001985 -0.000000145 -0.000001028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000000230 -0.000001374 0.000000780</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                        <array dataType="xsd:double" id="a1.43" size="3">0.000000964 -0.000001210 -0.000001109</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000000845 -0.000000439 -0.000001484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000001708 -0.000000462 -0.000000853</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="1.50080171"
                        y3="0.59685464"
                        z3="0.14399285"/>
                  <atom elementType="O"
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                        x3="-0.18482508"
                        y3="-1.21225955"
                        z3="-1.10163668"/>
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                        x3="0.00147335"
                        y3="1.33945139"
                        z3="-2.11091106"/>
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                        x3="-0.87084086"
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                        z3="1.85983067"/>
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                        x3="-2.56645512"
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                        z3="0.24974845"/>
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                        x3="-1.26982692"
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                        z3="0.66720495"/>
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                        x3="2.74151616"
                        y3="0.98011922"
                        z3="-0.59395591"/>
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                        x3="0.0035242"
                        y3="-2.18899127"
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                        x3="3.8138183"
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                        x3="-3.05016908"
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                        z3="-1.1518238"/>
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                        x3="-3.58066033"
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                        z3="1.29505713"/>
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                        x3="5.16633563"
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                        id="a20"
                        x3="2.54279046"
                        y3="1.88929654"
                        z3="-1.19251467"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.02387928"
                        y3="0.15894625"
                        z3="-1.28193205"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.76331765"
                        y3="-2.01494793"
                        z3="0.79300273"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.00354535"
                        y3="-2.04067249"
                        z3="0.46040964"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.45895324"
                        y3="2.00187008"
                        z3="1.16494079"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.94300965"
                        y3="0.29402833"
                        z3="1.06607893"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.13327387"
                        y3="-3.66914155"
                        z3="-1.08182477"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.61568214"
                        y3="-3.70337292"
                        z3="-1.40159938"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.37427832"
                        y3="0.23436809"
                        z3="-1.71527021"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.03044731"
                        y3="0.38932073"
                        z3="-1.10173055"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.0903192"
                        y3="1.97385792"
                        z3="2.06494988"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.37262111"
                        y3="1.95645929"
                        z3="0.81496094"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.02796633"
                        y3="2.55839383"
                        z3="-0.75456794"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.50623071"
                        y3="0.85142793"
                        z3="-0.86398942"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.72120569"
                        y3="-4.56428617"
                        z3="1.2624343"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.02479206"
                        y3="-4.60013042"
                        z3="0.94164351"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.80683192"
                        y3="2.96383216"
                        z3="-1.32121998"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.17203539"
                        y3="2.68947469"
                        z3="-2.03114672"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.62933806"
                        y3="2.09684722"
                        z3="-2.87622353"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.64615574"
                        y3="-0.56959265"
                        z3="1.18640582"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.37929573"
                        y3="-0.48713167"
                        z3="2.45513938"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.93806536"
                        y3="0.35922436"
                        z3="2.68655644"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.9541356"
                        y3="2.67186902"
                        z3="1.613449"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.43496884"
                        y3="0.955572"
                        z3="1.50496757"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.21465192"
                        y3="2.16986067"
                        z3="0.44983727"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.10438818"
                        y3="-6.24621369"
                        z3="-0.61159186"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.65192473"
                        y3="-6.28353967"
                        z3="-0.93136138"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.01444223"
                        y3="-6.89428251"
                        z3="0.62264261"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">265.11716099999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H28NO4P/c1-5-9-11-17-19(16,18-12-10-6-2)13(15)14(7-3)8-4/h5-12H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,8,9,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:13.3,15.1,16.1,19.4/rA:47P4OOO1O1NC3CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s5s6;s2;s3;s8;s9;s6;s6;s10;s11;s12;s13;s14;s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000081944</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-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">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H28NO4P)]</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="0.02394"
                        y3="0.49618"
                        z3="-0.75523"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.5008"
                        y3="0.59686"
                        z3="0.14399"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.18483"
                        y3="-1.21226"
                        z3="-1.10164"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.00147"
                        y3="1.33945"
                        z3="-2.11091"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.87084"
                        y3="0.93976"
                        z3="1.85983"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.56646"
                        y3="1.03566"
                        z3="0.24975"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.26983"
                        y3="0.86949"
                        z3="0.66721"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.74152"
                        y3="0.98012"
                        z3="-0.59396"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.00352"
                        y3="-2.18899"
                        z3="0.00957"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.81382"
                        y3="1.21761"
                        z3="0.46975"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.13953"
                        y3="-3.58401"
                        z3="-0.6015"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.05017"
                        y3="0.90059"
                        z3="-1.15182"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.58066"
                        y3="1.35412"
                        z3="1.29506"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.16634"
                        y3="1.6350"
                        z3="-0.15645"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.03139"
                        y3="-4.69851"
                        z3="0.45891"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.17306"
                        y3="2.2526"
                        z3="-1.88178"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.17081"
                        y3="0.0835"
                        z3="1.94058"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.25578"
                        y3="1.87185"
                        z3="0.91186"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.1093"
                        y3="-6.11134"
                        z3="-0.14766"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.54279"
                        y3="1.8893"
                        z3="-1.19251"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.02388"
                        y3="0.15895"
                        z3="-1.28193"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.76332"
                        y3="-2.01495"
                        z3="0.7930"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.00354"
                        y3="-2.04067"
                        z3="0.46041"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.45895"
                        y3="2.00187"
                        z3="1.16494"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.94301"
                        y3="0.29403"
                        z3="1.06608"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.13327"
                        y3="-3.66914"
                        z3="-1.08183"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.61568"
                        y3="-3.70337"
                        z3="-1.4016"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.37428"
                        y3="0.23437"
                        z3="-1.71527"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.03045"
                        y3="0.38932"
                        z3="-1.10173"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.09032"
                        y3="1.97386"
                        z3="2.06495"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.37262"
                        y3="1.95646"
                        z3="0.81496"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.02797"
                        y3="2.55839"
                        z3="-0.75457"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.50623"
                        y3="0.85143"
                        z3="-0.86399"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.72121"
                        y3="-4.56429"
                        z3="1.26243"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.02479"
                        y3="-4.60013"
                        z3="0.94164"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.80683"
                        y3="2.96383"
                        z3="-1.32122"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.17204"
                        y3="2.68948"
                        z3="-2.03115"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.62934"
                        y3="2.09685"
                        z3="-2.87622"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.64616"
                        y3="-0.56959"
                        z3="1.18641"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.3793"
                        y3="-0.48713"
                        z3="2.45514"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.93806"
                        y3="0.35922"
                        z3="2.68656"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.95414"
                        y3="2.67187"
                        z3="1.61345"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.43497"
                        y3="0.95557"
                        z3="1.50497"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.21465"
                        y3="2.16986"
                        z3="0.44984"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.10439"
                        y3="-6.24621"
                        z3="-0.61159"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.65193"
                        y3="-6.28354"
                        z3="-0.93136"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.01444"
                        y3="-6.89428"
                        z3="0.62264"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
               </bondArray>
               <formula concise="C 13 H 28 N 1 O 4 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">265.11716099999984</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/C13H28NO4P/c1-5-9-11-17-19(16,18-12-10-6-2)13(15)14(7-3)8-4/h5-12H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,8,9,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:13.3,15.1,16.1,19.4/rA:47P4OOO1O1NC3CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s5s6;s2;s3;s8;s9;s6;s6;s10;s11;s12;s13;s14;s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/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-12673.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=000081944-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000081944</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000280 0.000072 0.085937 0.025217</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">-2.061622e-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">1710.9593071156</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">580</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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="0.023939"
                                 y3="0.496182"
                                 z3="-0.755232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.500802"
                                 y3="0.596855"
                                 z3="0.143993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.184825"
                                 y3="-1.21226"
                                 z3="-1.101637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.001473"
                                 y3="1.339451"
                                 z3="-2.110911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.870841"
                                 y3="0.93976"
                                 z3="1.859831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.566455"
                                 y3="1.035658"
                                 z3="0.249748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.269827"
                                 y3="0.869485"
                                 z3="0.667205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.741516"
                                 y3="0.980119"
                                 z3="-0.593956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.003524"
                                 y3="-2.188991"
                                 z3="0.009568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.813818"
                                 y3="1.217606"
                                 z3="0.469749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.139533"
                                 y3="-3.584014"
                                 z3="-0.601498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.050169"
                                 y3="0.900591"
                                 z3="-1.151824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.58066"
                                 y3="1.354119"
                                 z3="1.295057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.166336"
                                 y3="1.634996"
                                 z3="-0.156454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.03139"
                                 y3="-4.698508"
                                 z3="0.458907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.17306"
                                 y3="2.252597"
                                 z3="-1.881779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.170807"
                                 y3="0.083504"
                                 z3="1.940584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.255777"
                                 y3="1.871851"
                                 z3="0.911857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.109298"
                                 y3="-6.111338"
                                 z3="-0.147656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.54279"
                                 y3="1.889297"
                                 z3="-1.192515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.023879"
                                 y3="0.158946"
                                 z3="-1.281932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.763318"
                                 y3="-2.014948"
                                 z3="0.793003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.003545"
                                 y3="-2.040672"
                                 z3="0.46041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.458953"
                                 y3="2.00187"
                                 z3="1.164941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.94301"
                                 y3="0.294028"
                                 z3="1.066079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.133274"
                                 y3="-3.669142"
                                 z3="-1.081825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.615682"
                                 y3="-3.703373"
                                 z3="-1.401599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.374278"
                                 y3="0.234368"
                                 z3="-1.71527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.030447"
                                 y3="0.389321"
                                 z3="-1.101731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.090319"
                                 y3="1.973858"
                                 z3="2.06495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.372621"
                                 y3="1.956459"
                                 z3="0.814961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.027966"
                                 y3="2.558394"
                                 z3="-0.754568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.506231"
                                 y3="0.851428"
                                 z3="-0.863989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.721206"
                                 y3="-4.564286"
                                 z3="1.262434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.024792"
                                 y3="-4.60013"
                                 z3="0.941644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.806832"
                                 y3="2.963832"
                                 z3="-1.32122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.172035"
                                 y3="2.689475"
                                 z3="-2.031147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.629338"
                                 y3="2.096847"
                                 z3="-2.876224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.646156"
                                 y3="-0.569593"
                                 z3="1.186406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.379296"
                                 y3="-0.487132"
                                 z3="2.455139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.938065"
                                 y3="0.359224"
                                 z3="2.686556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.954136"
                                 y3="2.671869"
                                 z3="1.613449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.434969"
                                 y3="0.955572"
                                 z3="1.504968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.214652"
                                 y3="2.169861"
                                 z3="0.449837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.104388"
                                 y3="-6.246214"
                                 z3="-0.611592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.651925"
                                 y3="-6.28354"
                                 z3="-0.931361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.014442"
                                 y3="-6.894283"
                                 z3="0.622643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 28 N 1 O 4 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">265.11716099999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H28NO4P/c1-5-9-11-17-19(16,18-12-10-6-2)13(15)14(7-3)8-4/h5-12H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,8,9,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:13.3,15.1,16.1,19.4/rA:47P4OOO1O1NC3CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s5s6;s2;s3;s8;s9;s6;s6;s10;s11;s12;s13;s14;s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 1.732012 0.000000 1.755663 2.768723 0.000000 1.596707 2.807851 2.750376 0.000000 2.799276 2.947266 3.724527 4.085031 0.000000 2.830399 4.092226 3.542815 3.501322 2.340229 0.000000 1.958702 2.832748 2.939336 3.091116 1.259558 1.372271 0.000000 2.765037 1.493597 3.691577 3.152476 4.367130 5.374893 4.206381 0.000000 2.792040 3.165573 1.491394 4.116593 3.738592 4.130477 3.377600 4.231324 0.000000 4.047742 2.416918 4.935853 4.605282 4.894441 6.386657 5.099375 1.528954 5.131765 0.000000 4.086362 4.552595 2.424336 5.151574 5.201681 5.287338 4.766637 5.397389 1.529692 6.311268 0.000000 3.125855 4.741596 3.560457 3.228771 3.717670 1.488834 2.545477 5.819034 4.496598 7.060051 5.374602 0.000000 4.234723 5.264946 4.884889 4.942925 2.798889 1.490872 2.443157 6.608945 5.201200 7.441645 6.310581 2.544471 0.000000 5.300913 3.821537 6.134750 5.530195 6.402833 7.766612 6.533653 2.549514 6.426902 1.547789 7.455761 8.309095 8.871061 0.000000 5.334697 5.504472 3.825699 6.562150 5.879343 6.298667 5.721809 6.379664 2.549580 7.021915 1.547828 6.590931 7.097911 8.176773 0.000000 3.817709 5.356325 4.641487 3.311193 4.585128 2.528303 3.468806 6.185459 5.778891 7.444283 6.701301 1.541381 3.326513 8.538367 8.004072 0.000000 5.003361 5.971467 5.179012 5.949784 3.410201 2.517830 3.264191 7.416739 5.130117 8.197791 6.013654 3.389166 1.542544 9.694686 6.536166 4.506764 0.000000 6.596018 4.982471 7.419384 6.966843 7.249561 8.886472 7.596006 3.925900 7.509676 2.566449 8.541469 9.581375 9.857504 1.544108 9.061886 9.841358 10.628740 0.000000 6.636733 6.904878 4.991668 7.705900 7.370749 7.568032 7.123392 7.656049 3.927118 8.335793 2.567928 7.669695 8.358518 9.372197 1.543956 9.074648 7.696276 10.264894 0.000000 2.911459 2.131290 4.131319 2.757549 4.676678 5.377100 4.362869 1.106512 4.952303 2.197681 6.123830 5.679823 6.631069 2.832152 7.241098 5.768710 7.625587 4.267899 8.493260 0.000000 3.064438 2.131851 3.494065 3.348990 5.064503 5.862295 4.768638 1.107865 4.037738 2.193889 4.947718 6.120541 7.189523 2.834704 5.964928 6.568504 7.883769 4.265199 7.100693 1.798209 0.000000 3.053290 3.516954 2.137434 4.502179 3.143244 3.585056 2.931268 4.814348 1.110004 5.612849 2.189911 4.184783 4.420417 7.027400 2.818630 5.583301 4.163103 8.024277 4.253586 5.487783 4.834670 0.000000 2.978765 2.702579 2.130371 4.363608 3.788757 4.717318 3.698648 3.641073 1.106932 4.302801 2.194580 5.261456 5.765083 5.587476 2.830049 6.431332 5.785928 6.564875 4.263624 4.532780 3.457720 1.798078 0.000000 4.213488 2.617395 5.361448 4.808760 4.511991 6.170631 4.887883 2.156945 5.553215 1.106477 6.875428 6.996348 7.070549 2.189940 7.559215 7.302668 7.905377 2.811260 8.959881 2.531724 3.094002 5.839584 4.782001 0.000000 4.326333 2.627989 4.899685 5.169322 4.921400 6.602238 5.259650 2.161024 4.775055 1.106931 5.872579 7.361492 7.601436 2.188449 6.371408 7.947598 8.163523 2.803962 7.676136 3.099475 2.525115 5.249330 3.802383 1.777866 0.000000 4.335404 5.161368 2.633670 5.237621 5.473955 5.095315 4.865890 6.071873 2.162012 7.124704 1.107015 4.955991 6.072266 8.287055 2.188582 6.314083 5.695956 9.448568 2.808117 6.664979 5.654752 2.527490 3.097805 7.635240 6.788878 0.000000 4.290013 4.654487 2.633711 5.129371 5.865608 5.942336 5.361541 5.206396 2.158583 6.160037 1.106688 5.890444 7.103483 7.124396 2.189332 7.075219 6.958527 8.261106 2.810029 5.919072 4.553157 3.093331 2.526280 6.871762 5.756714 1.778278 0.000000 2.596472 4.313293 2.694992 2.649893 3.941985 2.130796 2.701735 5.290070 3.808107 6.635782 4.562304 1.103700 3.430928 7.826399 5.903181 2.176930 4.076217 9.168478 6.917769 5.214367 5.416047 3.734441 4.617259 6.741384 6.902723 4.144724 4.954196 0.000000 4.070568 5.673589 4.165798 4.263516 4.365426 2.094641 3.313716 6.816624 4.914835 8.042891 5.583622 1.106730 2.622544 9.328777 6.694783 2.194399 3.060867 10.585785 7.651421 6.742819 7.060387 4.477126 5.803984 7.989320 8.263443 4.986495 6.198918 1.772946 0.000000 4.453713 5.163778 5.349815 5.234450 2.457136 2.109410 2.547061 6.485954 5.579048 7.126268 6.834254 3.391334 1.103289 8.556975 7.539556 3.957425 2.180908 9.417512 8.896769 6.507699 7.202704 4.789922 5.954051 6.610882 7.299814 6.750975 7.614615 4.222393 3.663668 0.000000 4.891590 6.065956 5.590328 5.298502 3.793138 2.104656 3.290999 7.317734 6.081452 8.226959 7.114930 2.594606 1.104766 9.593679 7.988158 2.966319 2.194474 10.629176 9.175615 7.201207 7.895329 5.366528 6.708645 7.839522 8.483894 6.763028 7.863206 3.655276 2.499342 1.790830 0.000000 5.412301 4.134723 6.442940 5.347067 6.652141 7.810416 6.673533 2.782912 6.954609 2.184221 8.028428 8.256052 8.930828 1.108851 8.893870 8.283776 9.899816 2.180787 10.095745 2.610668 3.170462 7.539854 6.230854 2.540873 3.101490 8.766423 7.687433 7.817753 9.320957 8.613821 9.549701 0.000000 5.494866 4.138151 6.058333 5.665275 6.934987 8.151234 6.946930 2.780850 6.347207 2.185682 7.184476 8.561381 9.353383 1.109105 7.907321 8.850382 10.104474 2.180989 8.973707 3.157069 2.610800 7.090062 5.512935 3.103453 2.545490 8.035299 6.704678 7.950337 9.550827 9.150913 10.081254 1.776075 0.000000 5.498596 5.729364 4.136740 6.837824 5.538393 5.982462 5.493737 6.795370 2.781534 7.390877 2.184838 6.412300 6.573056 8.666458 1.109086 7.897313 5.827657 9.498687 2.180861 7.637354 6.542811 2.592540 3.160164 7.784449 6.737706 2.542958 3.102501 5.884424 6.409257 7.000290 7.486867 9.373038 8.522476 0.000000 5.463835 5.279345 4.137129 6.756027 5.926793 6.718473 5.937784 6.036919 2.779451 6.468957 2.183903 7.158620 7.535793 7.565382 1.108856 8.517837 7.066014 8.321696 2.180937 6.997972 5.620449 3.146839 2.604393 7.039986 5.699497 3.101357 2.542112 6.479602 7.390903 7.836662 8.493349 8.375381 7.284442 1.775584 0.000000 4.591780 5.993364 5.532350 4.214904 4.778702 2.779268 3.844024 6.880762 6.545334 8.020672 7.539322 2.204132 3.080136 9.145503 8.752843 1.105327 4.366707 10.365093 9.869535 6.441187 7.384277 6.206542 7.166519 7.739380 8.537394 7.155527 8.001045 3.107645 2.593508 3.599943 2.428618 8.862231 9.560568 8.536329 9.256277 0.000000 3.355711 4.753948 4.476218 2.559895 4.460305 2.844848 3.377491 5.397259 5.718130 6.652166 6.747713 2.178172 3.851108 7.647097 8.101712 1.102372 5.153719 8.964251 9.233457 4.855220 5.827729 5.664972 6.218236 6.511206 7.261181 6.512469 7.002585 2.483592 3.099713 4.258329 3.671542 7.313470 7.981005 8.097508 8.496795 1.803283 0.000000 4.517429 6.139220 5.095490 3.787102 5.601640 3.468075 4.430530 6.858834 6.316161 8.207873 7.044523 2.177159 4.237169 9.218153 8.408381 1.105155 5.248655 10.588469 9.338633 6.401025 7.110733 6.211615 7.050943 8.159896 8.725386 6.534281 7.337388 2.528204 2.495067 4.972008 3.767894 8.925433 9.437096 8.363995 9.004807 1.789191 1.785804 0.000000 5.168716 6.342895 5.054863 6.009759 4.121244 2.789142 3.706766 7.755578 5.062304 8.676338 5.709027 3.189974 2.201762 10.146353 6.281451 4.421372 1.105114 11.175338 7.285173 7.961554 8.090297 4.161760 5.883049 8.503274 8.633313 5.205038 6.648706 3.771937 2.556205 3.108313 2.567826 10.350861 10.454395 5.600766 6.961666 4.413360 5.205329 4.964754 0.000000 4.780732 5.507430 4.835402 5.967815 2.946652 2.800598 3.080094 6.993865 4.507839 7.654332 5.424921 3.878696 2.185530 9.184317 5.775241 5.133956 1.103124 10.038982 7.007077 7.350095 7.442027 3.455468 5.059815 7.390629 7.493722 5.261171 6.417046 4.350050 3.720684 2.508431 3.106125 9.500500 9.579193 5.011105 6.213164 5.133500 5.628061 5.929831 1.794831 0.000000 6.040376 6.926767 6.277998 6.955255 4.190800 3.467006 4.218307 8.373962 6.170816 9.068986 7.027541 4.311658 2.183720 10.573988 7.432265 5.250694 1.105070 11.434146 8.556747 8.564549 8.898402 5.162436 6.783654 8.690426 9.027939 6.701109 8.003862 5.095553 3.895612 2.531324 2.524630 10.770304 11.042280 6.637091 7.949564 4.911816 5.944553 5.972991 1.788396 1.788752 0.000000 6.746221 5.128076 7.755320 7.147055 7.045652 8.782786 7.505305 4.249186 7.849215 2.829115 9.009709 9.584449 9.630689 2.197337 9.525458 9.782541 10.455674 1.106005 10.817183 4.485882 4.825393 8.231863 6.931514 2.622212 3.162020 9.884549 8.844960 9.294313 10.595949 9.082579 10.382259 2.545225 3.106819 9.851159 8.810887 10.196765 8.906068 10.598622 11.093044 9.889423 11.186596 0.000000 6.813285 5.130978 7.437443 7.389981 7.314440 9.088874 7.750686 4.248256 7.313548 2.830331 8.262513 9.850351 10.025753 2.198038 8.606317 10.269691 10.650481 1.106100 9.772401 4.826729 4.476266 7.819605 6.290385 3.172858 2.615363 9.238927 8.001125 9.407067 10.800021 9.595916 10.875748 3.107121 2.546637 9.040934 7.775164 10.812721 9.465255 11.035743 11.190127 9.965140 11.449790 1.785677 0.000000 7.480625 5.934305 8.282395 7.699153 8.299182 9.848680 8.586304 4.744885 8.437642 3.531693 9.396617 10.466275 10.859033 2.202105 9.938502 10.646494 11.670642 1.105312 11.071382 4.960074 4.960381 9.015453 7.503769 3.826862 3.821275 10.301835 9.026023 10.019052 11.490428 10.432614 11.594988 2.526489 2.526481 10.439679 9.186350 11.191074 9.722920 11.342845 12.195323 11.104620 12.488789 1.787430 1.787653 0.000000 6.837665 7.361081 5.140665 7.811095 7.602677 7.476978 7.231588 8.186036 4.251396 9.003702 2.831670 7.426623 8.217804 10.081796 2.198034 8.838697 7.482102 11.063268 1.106179 8.934535 7.649707 4.471334 4.824847 9.592239 8.430040 2.619781 3.169983 6.695421 7.268589 8.870027 8.944286 10.730672 9.702603 2.547093 3.107337 9.624538 9.110518 9.006142 6.928271 6.909926 8.319055 11.589037 10.638959 11.881219 0.000000 6.811022 7.015470 5.142667 7.741086 7.892125 8.082305 7.577223 7.565777 4.251012 8.260016 2.832429 8.084914 9.011412 9.147874 2.197780 9.402098 8.487995 10.065337 1.106032 8.392785 6.874205 4.816349 4.479128 8.995660 7.621378 3.169330 2.622918 7.228800 8.153570 9.548135 9.807818 9.867157 8.629982 3.107098 2.545790 10.273577 9.470970 9.609505 8.074886 7.830547 9.405510 10.713956 9.580399 10.790602 1.785576 0.000000 7.517819 7.652158 5.941232 8.675648 7.980388 8.347697 7.869398 8.421594 4.745077 8.958871 3.532720 8.561579 9.022917 9.994879 2.201937 10.004884 8.242742 10.764897 1.105294 9.318724 7.901402 4.943869 4.956025 9.555118 8.203786 3.824134 3.826350 7.873340 8.507966 9.505983 9.880230 10.788199 9.610716 2.525747 2.526996 10.750031 10.181930 10.313080 7.876592 7.478441 9.022218 11.303669 10.179484 11.577201 1.787487 1.787266 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H28NO4P</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="-0.108429"
                                 y3="-0.619174"
                                 z3="-0.682707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.571858"
                                 y3="-0.396557"
                                 z3="0.216561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.449905"
                                 y3="1.002909"
                                 z3="-1.056151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.264847"
                                 y3="-1.470059"
                                 z3="-2.024721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.680835"
                                 y3="-1.197532"
                                 z3="1.939985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.315725"
                                 y3="-1.669107"
                                 z3="0.333304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.082901"
                                 y3="-1.230574"
                                 z3="0.746781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.866863"
                                 y3="-0.525306"
                                 z3="-0.516389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.471211"
                                 y3="2.014922"
                                 z3="0.039125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.962596"
                                 y3="-0.517952"
                                 z3="0.54992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.899533"
                                 y3="3.339929"
                                 z3="-0.594004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.813639"
                                 y3="-1.65969"
                                 z3="-1.069771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.2441"
                                 y3="-2.174753"
                                 z3="1.384562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.373791"
                                 y3="-0.65508"
                                 z3="-0.070863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.966387"
                                 y3="4.482257"
                                 z3="0.448295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.651236"
                                 y3="-3.019106"
                                 z3="-1.777917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.086872"
                                 y3="-1.044425"
                                 z3="2.01029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.486147"
                                 y3="-0.643474"
                                 z3="1.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.396101"
                                 y3="5.825243"
                                 z3="-0.180619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.862775"
                                 y3="-1.465291"
                                 z3="-1.100154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.974081"
                                 y3="0.325619"
                                 z3="-1.217671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.187008"
                                 y3="1.697774"
                                 z3="0.825993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.536738"
                                 y3="2.084769"
                                 z3="0.491297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.776772"
                                 y3="-1.347728"
                                 z3="1.257899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.895681"
                                 y3="0.421634"
                                 z3="1.131295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.888141"
                                 y3="3.209117"
                                 z3="-1.074654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.18371"
                                 y3="3.600915"
                                 z3="-1.396651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.289582"
                                 y3="-0.876579"
                                 z3="-1.64445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.878863"
                                 y3="-1.362521"
                                 z3="-1.026889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.637519"
                                 y3="-2.666824"
                                 z3="2.163774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.892505"
                                 y3="-2.936016"
                                 z3="0.914925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.431695"
                                 y3="-1.596426"
                                 z3="-0.654015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.545145"
                                 y3="0.170709"
                                 z3="-0.791157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.676568"
                                 y3="4.207333"
                                 z3="1.254602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.024637"
                                 y3="4.600078"
                                 z3="0.931567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.124734"
                                 y3="-3.837535"
                                 z3="-1.205447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.580938"
                                 y3="-3.240776"
                                 z3="-1.92127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.127569"
                                 y3="-2.977315"
                                 z3="-2.774274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.685755"
                                 y3="-0.516364"
                                 z3="1.246243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.432402"
                                 y3="-0.313718"
                                 z3="2.514887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.781863"
                                 y3="-1.461698"
                                 z3="2.761323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.355644"
                                 y3="-1.477498"
                                 z3="1.714602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.469665"
                                 y3="0.299311"
                                 z3="1.578249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.4871"
                                 y3="-0.743031"
                                 z3="0.541883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.396403"
                                 y3="5.743066"
                                 z3="-0.645673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.685418"
                                 y3="6.13942"
                                 z3="-0.967721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.439542"
                                 y3="6.628904"
                                 z3="0.576954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 28 N 1 O 4 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">265.11716099999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H28NO4P/c1-5-9-11-17-19(16,18-12-10-6-2)13(15)14(7-3)8-4/h5-12H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,8,9,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:13.3,15.1,16.1,19.4/rA:47P4OOO1O1NC3CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s5s6;s2;s3;s8;s9;s6;s6;s10;s11;s12;s13;s14;s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2762382 0.1949431 0.1376042</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= 15225 NPrTT= 74402 LenC2= 12925 LenP2D= 38335.</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= 254 RedAO= T EigKep= 3.19D-03 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 238 238 239 239 241 MxSgAt= 47 MxSgA2= 47.</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">-1207.14115804675</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.61165526002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.529502786736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.44331081380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.831655553784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.68432792240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.241017108600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.83507732761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.150749405211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.86141040689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026333079278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.86899112206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007580715169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.87101240263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002021280573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.87116544998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000153047347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.87118013362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014683645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.87121353891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033405282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.87121034829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003190613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.87121513089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004782598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.87121521488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.87121550893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000294054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.87121552408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.87121552638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.87121552653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.87121552653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-1207.87121553</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.202426834014e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.255485635313e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.134228278657e+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=      215668 IEndB=      215668 NGot=   402653184 MDV=   402518927</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402518927 LenY=   402453970</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=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 402652456 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= 730000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 2.44D+02 6.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.01D+02 3.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 4.22D-01 7.73D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 1.10D-04 7.69D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 5.35D-09 7.56D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 2.54D-13 3.95D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 632 with 144 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 193.79 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">220.701 -7.046 189.838 0.394 6.089 170.820</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">318.357 -11.638 283.341 -15.827 19.518 342.990</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">PT4913.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T04:21:58.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-76.47961 -18.78144 -18.77948 -18.75915 -18.73649 -14.05490 -10.01744 -9.94803 -9.94704 -9.94703 -9.94655 -9.90001 -9.89755 -9.89449 -9.89398 -9.89042 -9.88877 -9.88453 -9.88111 -6.45086 -4.66796 -4.66716 -4.66539 -0.97179 -0.94885 -0.91553 -0.87579 -0.86566 -0.72187 -0.71773 -0.71071 -0.68925 -0.65974 -0.65004 -0.60934 -0.58798 -0.58020 -0.56594 -0.53659 -0.52264 -0.51907 -0.49133 -0.46751 -0.45087 -0.44010 -0.43083 -0.42711 -0.41072 -0.40494 -0.39424 -0.39085 -0.38545 -0.38311 -0.38117 -0.37521 -0.36005 -0.35595 -0.35539 -0.34429 -0.34249 -0.34069 -0.33200 -0.32232 -0.31820 -0.31781 -0.31508 -0.31090 -0.30478 -0.29571 -0.29250 -0.29010 -0.28448 -0.28246 -0.27875 -0.26198 -0.24001 -0.23543 -0.23207 -0.22313 -0.20674</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="174">-0.05976 -0.03491 0.01044 0.04143 0.06208 0.07175 0.07660 0.07824 0.08570 0.08758 0.09190 0.09428 0.09677 0.10726 0.10789 0.11875 0.12808 0.13419 0.13665 0.13935 0.14722 0.15272 0.15359 0.15734 0.15866 0.16170 0.16543 0.16758 0.17169 0.17591 0.17826 0.17955 0.18075 0.18724 0.18996 0.19391 0.19493 0.19930 0.19998 0.20523 0.21039 0.22949 0.23564 0.23714 0.24123 0.24369 0.24774 0.25388 0.26163 0.26509 0.27014 0.27488 0.27655 0.28174 0.28924 0.29275 0.30150 0.30295 0.30579 0.31238 0.31883 0.32399 0.32668 0.33132 0.34229 0.35239 0.35861 0.36823 0.37977 0.38214 0.39251 0.39939 0.40595 0.41651 0.42555 0.42993 0.43660 0.46465 0.46785 0.47447 0.48354 0.48698 0.49049 0.50304 0.52257 0.53439 0.54470 0.58624 0.61691 0.63714 0.66525 0.68225 0.69377 0.70426 0.73744 0.75149 0.76566 0.78919 0.79794 0.82617 0.84596 0.85328 0.85751 0.87044 0.87990 0.88669 0.91090 0.92128 0.93715 0.94530 0.95380 0.96535 0.96914 0.97902 0.98713 0.99182 0.99655 1.02080 1.02637 1.03453 1.04512 1.06101 1.07950 1.08219 1.08494 1.08564 1.09584 1.09802 1.10546 1.11557 1.13048 1.13540 1.14283 1.14723 1.15397 1.17473 1.17850 1.18845 1.19168 1.20656 1.23304 1.24357 1.24876 1.38153 1.39934 1.41107 1.44873 1.55014 1.59222 1.71402 1.76889 4.68987 4.77150 4.84200 6.34746 22.42034 22.47700 22.48564 22.49552 22.52356 22.57614 22.57972 22.61202 22.63431 22.63865 22.63950 22.65962 22.66351 31.48134 41.47063 41.49422 41.54808 41.56148 166.72755</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">P O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">1.197596 -0.522825 -0.493156 -0.622908 -0.197231 -0.072683 -0.099814 -0.258755 -0.261904 -0.350330 -0.351188 -0.372841 -0.353601 -0.348466 -0.348504 -0.642993 -0.654571 -0.683457 -0.682975 0.234061 0.207025 0.204309 0.226113 0.214980 0.205277 0.204583 0.211565 0.276680 0.217656 0.256763 0.218654 0.197848 0.193734 0.194359 0.196873 0.200589 0.273819 0.220210 0.211577 0.248041 0.223215 0.213520 0.210926 0.216651 0.211027 0.212995 0.217554</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">P O O O O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">1.197596 -0.522825 -0.493156 -0.622908 -0.197231 -0.072683 -0.099814 0.182331 0.168518 0.069927 0.064960 0.121495 0.121817 0.043116 0.042727 0.051625 0.028262 -0.042361 -0.041399</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">9.91804324e-01 4.04844934e-01 3.98222420e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.20700984e+02 -7.04559092e+00 1.89837872e+02 3.93856307e-01 6.08886805e+00 1.70820266e+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">-33.7096 -12.8233 -9.3040 -6.9449 0.0012 0.0017 0.0022 3.3373 16.5792</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="135">-32.9911 -11.2707 15.5660 18.2719 26.0044 39.6857 53.9808 61.9190 75.7579 89.2291 95.2438 100.2980 109.2012 111.0531 125.9968 138.7859 152.2749 179.4320 189.2666 195.5243 204.6516 218.2947 228.6768 234.0490 242.7495 275.0780 296.5147 317.7220 347.0486 362.7277 386.5151 411.2756 427.0894 454.0094 477.3108 512.7572 617.6254 627.9282 664.1897 708.6168 740.2577 740.6297 774.1871 786.6931 798.6089 801.3254 834.9177 897.8582 898.2347 926.9083 930.7391 931.3197 935.9547 944.2872 1004.5804 1020.0506 1037.5453 1038.6971 1072.4859 1079.7299 1080.7913 1081.7741 1101.9043 1113.0541 1117.4898 1118.0431 1143.2567 1143.6066 1198.7129 1209.3892 1210.8253 1236.4331 1268.5968 1270.1243 1272.0793 1275.6371 1282.2887 1283.7694 1292.5489 1336.9144 1341.9722 1342.7732 1349.7690 1368.1119 1369.8732 1385.2412 1389.5163 1389.7140 1391.4896 1393.5906 1458.4800 1465.5344 1466.9766 1468.1522 1469.2029 1472.7043 1473.4050 1476.0695 1477.0537 1481.4145 1482.4392 1483.0604 1483.9929 1490.1873 1491.0650 1497.2888 1624.9456 2962.4078 2968.8658 2969.0335 2975.3865 2975.8839 2981.2117 2988.4653 2988.7252 2994.6489 2996.7442 3001.8162 3012.4262 3013.1682 3016.6769 3030.9920 3039.4829 3062.1495 3063.0452 3066.3386 3072.9978 3075.2542 3075.5916 3075.8773 3076.8664 3084.8812 3088.1612 3104.2756 3108.6367</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">1.8333 2.8184 3.4588 3.7553 1.9476 3.8990 4.1778 2.7659 4.4722 2.8843 2.2311 2.5333 2.8386 1.9796 4.0929 3.2915 4.4065 4.1266 2.4414 3.2340 1.1658 2.1952 1.1404 1.1278 4.4101 2.8886 4.4716 3.1409 3.6695 4.6183 3.5091 4.6972 3.0492 3.8520 4.7371 4.7134 6.9989 5.1988 8.3578 11.8921 1.0711 1.0719 1.3604 1.1859 1.1318 1.1306 2.1935 1.8512 1.8041 7.2803 1.1594 1.1719 6.2278 2.2878 2.6261 12.4582 3.5749 3.6748 2.1649 2.2436 2.2494 1.9233 1.8197 2.1097 2.4823 2.5346 1.4360 1.4452 2.9761 1.3737 1.3714 1.6317 1.2598 1.2793 1.1681 1.1768 1.0817 1.0797 1.2386 1.2505 1.4399 1.4225 1.2809 1.4107 1.3922 1.4440 1.2143 1.2179 1.5977 1.2268 1.0779 1.0465 1.0765 1.0737 1.0489 1.0655 1.0635 1.0424 1.0451 1.0642 1.0545 1.0617 1.0629 1.0892 1.0891 1.0917 8.4752 1.0594 1.0583 1.0586 1.0368 1.0365 1.0578 1.0360 1.0356 1.0594 1.0594 1.0636 1.1002 1.1000 1.0606 1.1019 1.1039 1.1046 1.0997 1.1048 1.1017 1.1011 1.1004 1.0995 1.1031 1.0991 1.1000 1.1027 1.1016</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0012 0.0002 0.0005 0.0007 0.0008 0.0036 0.0072 0.0062 0.0151 0.0135 0.0119 0.0150 0.0199 0.0144 0.0383 0.0374 0.0602 0.0783 0.0515 0.0728 0.0288 0.0616 0.0351 0.0364 0.1531 0.1288 0.2316 0.1868 0.2604 0.3580 0.3089 0.4681 0.3277 0.4678 0.6359 0.7302 1.5730 1.2077 2.1723 3.5183 0.3458 0.3464 0.4804 0.4324 0.4253 0.4277 0.9009 0.8793 0.8576 3.6853 0.5917 0.5989 3.2143 1.2019 1.5615 7.6375 2.2674 2.3360 1.4671 1.5411 1.5481 1.3261 1.3018 1.5400 1.8264 1.8667 1.1058 1.1136 2.5195 1.1838 1.1846 1.4697 1.1945 1.2160 1.1137 1.1282 1.0479 1.0484 1.2192 1.3168 1.5278 1.5112 1.3750 1.5558 1.5393 1.6326 1.3813 1.3859 1.8227 1.4037 1.3509 1.3242 1.3649 1.3636 1.3339 1.3615 1.3603 1.3381 1.3434 1.3760 1.3653 1.3759 1.3791 1.4251 1.4267 1.4421 13.1849 5.4777 5.4959 5.4980 5.4081 5.4082 5.5388 5.4514 5.4504 5.5976 5.6056 5.6468 5.8823 5.8844 5.6865 5.9645 6.0088 6.1026 6.0791 6.1201 6.1295 6.1356 6.1328 6.1290 6.1528 6.1623 6.1807 6.2607 6.2723</array>
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                  <atom elementType="H"
                        id="a32"
                        x3="5.027966"
                        y3="2.558394"
                        z3="-0.754568"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.506231"
                        y3="0.851428"
                        z3="-0.863989"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.721206"
                        y3="-4.564286"
                        z3="1.262434"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.024792"
                        y3="-4.60013"
                        z3="0.941644"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.806832"
                        y3="2.963832"
                        z3="-1.32122"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.172035"
                        y3="2.689475"
                        z3="-2.031147"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.629338"
                        y3="2.096847"
                        z3="-2.876224"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.646156"
                        y3="-0.569593"
                        z3="1.186406"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.379296"
                        y3="-0.487132"
                        z3="2.455139"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.938065"
                        y3="0.359224"
                        z3="2.686556"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.954136"
                        y3="2.671869"
                        z3="1.613449"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.434969"
                        y3="0.955572"
                        z3="1.504968"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.214652"
                        y3="2.169861"
                        z3="0.449837"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.104388"
                        y3="-6.246214"
                        z3="-0.611592"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.651925"
                        y3="-6.28354"
                        z3="-0.931361"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.014442"
                        y3="-6.894283"
                        z3="0.622643"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">265.11716099999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H28NO4P/c1-5-9-11-17-19(16,18-12-10-6-2)13(15)14(7-3)8-4/h5-12H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,8,9,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:13.3,15.1,16.1,19.4/rA:47P4OOO1O1NC3CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s5s6;s2;s3;s8;s9;s6;s6;s10;s11;s12;s13;s14;s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
