<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000279200</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="-0.16327"
                        y3="-1.31165"
                        z3="-0.35978"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.27478"
                        y3="-1.63653"
                        z3="1.0919"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.22714"
                        y3="-0.78637"
                        z3="0.60143"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.63584"
                        y3="-0.34828"
                        z3="0.56435"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.90554"
                        y3="5.02234"
                        z3="-2.47337"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.53407"
                        y3="5.39595"
                        z3="-0.37555"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.12443"
                        y3="-2.11251"
                        z3="-1.26721"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.56737"
                        y3="-1.78272"
                        z3="-1.30895"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.64887"
                        y3="4.65585"
                        z3="-1.33807"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.11262"
                        y3="0.49539"
                        z3="-0.70274"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.42605"
                        y3="-1.80829"
                        z3="-0.6957"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.84161"
                        y3="-1.3881"
                        z3="-0.76528"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.01742"
                        y3="1.36413"
                        z3="0.37748"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.41934"
                        y3="0.94938"
                        z3="-1.98422"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.15755"
                        y3="2.73942"
                        z3="0.17443"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.5975"
                        y3="2.3198"
                        z3="-2.19808"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.4615"
                        y3="3.19828"
                        z3="-1.11302"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.87702"
                        y3="-2.36472"
                        z3="0.51167"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.22425"
                        y3="-1.80745"
                        z3="0.52177"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.25756"
                        y3="-0.93863"
                        z3="-1.43368"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.73863"
                        y3="-0.64385"
                        z3="-1.56341"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.14996"
                        y3="-2.05551"
                        z3="0.99673"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.48667"
                        y3="-1.47839"
                        z3="1.01885"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.52251"
                        y3="-0.62032"
                        z3="-0.96201"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.00042"
                        y3="-0.32203"
                        z3="-1.0822"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.96135"
                        y3="-1.1843"
                        z3="0.25708"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.36563"
                        y3="-0.74173"
                        z3="0.21443"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.79462"
                        y3="-1.28344"
                        z3="1.8585"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-7.13413"
                        y3="-0.7269"
                        z3="1.8881"/>
                  <atom elementType="C"
                        id="a30"
                        x3="8.15981"
                        y3="-0.62697"
                        z3="1.89881"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-8.52818"
                        y3="-0.13169"
                        z3="1.91219"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.00029"
                        y3="-3.14117"
                        z3="-1.38321"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.51045"
                        y3="-1.66105"
                        z3="-2.33582"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.24864"
                        y3="0.9963"
                        z3="1.38676"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.53709"
                        y3="0.26145"
                        z3="-2.82621"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.0616"
                        y3="3.44896"
                        z3="1.0031"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.84087"
                        y3="2.71186"
                        z3="-3.19075"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.23353"
                        y3="-3.03131"
                        z3="1.09185"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.53424"
                        y3="-2.38461"
                        z3="1.14913"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.90115"
                        y3="-0.52348"
                        z3="-2.3771"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.44931"
                        y3="-0.32289"
                        z3="-2.56251"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.48394"
                        y3="-2.48803"
                        z3="1.93421"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.76436"
                        y3="-1.80258"
                        z3="2.01713"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.18511"
                        y3="0.04941"
                        z3="-1.50697"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.71132"
                        y3="0.24574"
                        z3="-1.67914"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.13967"
                        y3="-0.96317"
                        z3="2.68679"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.84868"
                        y3="-2.3840"
                        z3="1.80343"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.13708"
                        y3="-1.82807"
                        z3="1.95762"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.46778"
                        y3="-0.28816"
                        z3="2.65032"/>
                  <atom elementType="H"
                        id="a50"
                        x3="8.07627"
                        y3="0.4692"
                        z3="1.87945"/>
                  <atom elementType="H"
                        id="a51"
                        x3="8.71345"
                        y3="-0.90988"
                        z3="2.80126"/>
                  <atom elementType="H"
                        id="a52"
                        x3="8.76441"
                        y3="-0.90816"
                        z3="1.02477"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-9.03502"
                        y3="-0.33779"
                        z3="2.86138"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-9.14756"
                        y3="-0.53511"
                        z3="1.09862"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-8.49843"
                        y3="0.95789"
                        z3="1.76964"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
               </bondArray>
               <formula concise="C22H24N3O5P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">417.2262609999997</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/C22H24N3O5P/c1-3-29-20-11-5-17(6-12-20)23-31(28,22-15-9-19(10-16-22)25(26)27)24-18-7-13-21(14-8-18)30-4-2/h5-16,23-24H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,28,29,18,20,19,21,15,16,22,24,23,25,13,14,11,12,17,26,27,10,7,8,9,5,6,2,3,4,1/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(20,21)(23,24)(26,27)(29,30)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1,28.1,31.4/rA:55P4O1OOO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s1;s1;s5s6;s1;s7;s8;s10;s10;s13;s14;s9s15s16;s11;s12;s11;s12;s18;s19;s20;s21;s3s22s24;s4s23s25;s3;s4;s28;s29;s7;s8;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;/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-27463.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=000279200.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000279200</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">31 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">1 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 1 1 3 3 4 4 5 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 7 8 10 26 28 27 29 9 9 11 32 12 33 17 13 14 18 20 19 21 15 34 16 35 17 36 17 37 22 38 23 39 24 40 25 41 26 42 27 43 26 44 27 45 30 46 47 31 48 49 50 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.4918 1.7672 1.7591 1.8599 1.3708 1.4661 1.375 1.4642 1.2203 1.2196 1.4537 1.0426 1.4405 1.0356 1.4867 1.3923 1.3937 1.4038 1.4115 1.4067 1.4126 1.4012 1.0988 1.3984 1.0937 1.4002 1.0951 1.4027 1.0947 1.3969 1.0932 1.3961 1.0967 1.3871 1.0906 1.3883 1.0885 1.4016 1.0851 1.4008 1.0857 1.4131 1.0884 1.4109 1.0882 1.5154 1.1034 1.1033 1.516 1.1034 1.1034 1.0995 1.0959 1.0993 1.0956 1.0992 1.0993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="95">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">2 2 2 7 7 8 26 27 1 1 11 1 1 12 5 5 6 1 1 13 7 7 18 8 8 19 10 10 15 10 10 16 13 13 17 14 14 17 9 9 15 11 11 22 12 12 23 11 11 24 12 12 25 18 18 26 19 19 27 20 20 26 21 21 27 3 3 22 4 4 23 3 3 3 30 30 46 4 4 4 31 31 48 28 28 28 50 50 51 29 29 29 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 1 3 4 7 7 7 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">7 8 10 8 10 10 28 29 11 32 32 12 33 33 6 17 17 13 14 14 18 20 20 19 21 21 15 34 34 16 35 35 17 36 36 17 37 37 15 16 16 22 38 38 23 39 39 24 40 40 25 41 41 26 42 42 27 43 43 26 44 44 27 45 45 22 24 24 23 25 25 30 46 47 46 47 47 31 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">117.0947 114.0227 113.7112 100.5563 103.7411 106.2059 118.3199 118.0636 110.8375 114.6763 110.9049 115.4087 117.3671 112.9965 124.8754 117.5029 117.6217 116.7 121.2445 122.0518 122.8736 116.798 120.3072 120.2839 119.5246 120.0839 119.2318 121.5613 119.2061 119.202 121.7826 119.011 118.8175 121.0196 120.1628 118.8874 121.1976 119.9149 119.1989 118.9924 121.8085 120.2415 120.6011 119.1503 120.0982 120.6053 119.293 120.0558 119.6232 120.3204 120.2279 120.3401 119.431 118.8093 119.4878 121.702 119.1344 119.2277 121.6375 119.0118 121.7458 119.2422 119.0026 121.6411 119.3562 125.6215 112.8061 121.5723 125.7299 112.8215 121.4486 102.9823 108.3891 108.3242 112.8937 112.913 110.8599 103.049 108.4176 108.4321 112.8536 112.8448 110.7886 111.2826 111.42 111.3159 108.0748 106.4265 108.1104 111.4271 111.2412 111.2362 108.1508 108.139 106.442</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="130">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="130">2 2 8 8 10 10 2 2 7 7 10 10 2 2 7 7 8 8 28 28 26 26 26 29 29 27 27 27 1 1 32 32 1 1 33 33 5 5 6 6 1 1 14 14 1 1 13 13 7 7 20 20 7 7 18 18 8 8 21 21 8 8 19 19 10 10 34 34 10 10 35 35 13 13 36 36 14 14 37 37 11 11 38 38 12 12 39 39 11 11 40 40 12 12 41 41 18 18 42 42 19 19 43 43 20 20 44 44 21 21 45 45 3 3 3 46 46 46 47 47 47 4 4 4 48 48 48 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="130">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="130">7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 26 26 28 28 28 27 27 29 29 29 11 11 11 11 12 12 12 12 17 17 17 17 13 13 13 13 14 14 14 14 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="130">11 32 11 32 11 32 12 33 12 33 12 33 13 14 13 14 13 14 22 24 30 46 47 23 25 31 48 49 18 20 18 20 19 21 19 21 15 16 15 16 15 34 15 34 16 35 16 35 22 38 22 38 24 40 24 40 23 39 23 39 25 41 25 41 17 36 17 36 17 37 17 37 9 16 9 16 9 15 9 15 26 42 26 42 27 43 27 43 26 44 26 44 27 45 27 45 3 24 3 24 4 25 4 25 3 22 3 22 4 23 4 23 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="130">-58.7145 67.8004 177.1953 -56.2898 67.4506 -166.0345 48.3383 -174.5315 174.5165 -48.3534 -77.6781 59.452 -9.4811 171.209 -137.7617 42.9283 116.7243 -62.5857 -1.1031 179.0183 -179.2512 -59.4261 60.9312 -0.2443 179.8342 179.9438 -60.2297 60.1209 73.6472 -108.0251 -54.9299 123.3979 -58.0197 125.748 163.0026 -13.2297 -179.6056 0.538 0.3554 -179.501 -178.962 1.3767 0.342 -179.3194 178.9991 -1.7789 -0.2736 178.9484 178.6633 -2.3106 0.3922 179.4183 -178.9297 0.7905 -0.5565 179.1637 -176.8233 3.8616 -0.6121 -179.9273 176.2826 -3.3534 0.0427 -179.5933 -0.127 179.9754 179.5425 -0.3551 -0.0073 179.8921 -179.2511 0.6483 179.9981 -0.1496 -0.1034 179.7489 -179.93 0.2175 0.1693 -179.6832 -0.0158 179.6496 -179.0559 0.6095 0.7104 -179.5157 -179.9654 -0.1916 0.3376 -179.8108 -179.3806 0.4709 0.4084 -179.6866 -179.9523 -0.0473 179.9287 -0.2027 0.2711 -179.8603 179.8297 -0.2552 0.0615 179.9766 179.9249 0.0407 0.0695 -179.8146 179.6191 -0.3062 -0.2882 179.7866 59.2628 179.9589 -59.2767 -57.4028 63.2933 -175.9423 175.8607 -63.4433 57.3211 -179.9817 59.2489 -59.2308 63.2987 -57.4707 -175.9504 -63.2491 175.9815 57.5019</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="130">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">292</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">330</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">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 28441 NPrTT= 144638 LenC2= 21161 LenP2D= 62392.</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= 366 RedAO= T EigKep= 5.48D-04 NBF= 366</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366</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 19 out of a maximum of 292</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="159">0.00102 0.00339 0.00421 0.00543 0.00559 0.00562 0.00674 0.00846 0.00899 0.01132 0.01322 0.01353 0.01491 0.01639 0.01715 0.01817 0.01959 0.01981 0.02008 0.02020 0.02046 0.02060 0.02069 0.02072 0.02080 0.02085 0.02085 0.02094 0.02100 0.02103 0.02109 0.02110 0.02118 0.02124 0.02136 0.02145 0.02153 0.02192 0.02217 0.02323 0.02389 0.05451 0.05509 0.05711 0.05722 0.05768 0.05778 0.05784 0.05799 0.07571 0.08011 0.09498 0.09667 0.11013 0.11079 0.13482 0.13571 0.14520 0.14979 0.15428 0.15930 0.15963 0.15988 0.15995 0.15998 0.15999 0.15999 0.16000 0.16000 0.16001 0.16003 0.16013 0.16021 0.16041 0.16055 0.16085 0.16141 0.16487 0.19001 0.21902 0.21970 0.21978 0.22029 0.22052 0.22103 0.22332 0.22668 0.22976 0.23068 0.23167 0.23454 0.24152 0.24354 0.24813 0.25000 0.25007 0.25032 0.25110 0.25266 0.25533 0.26291 0.28529 0.28836 0.30096 0.30789 0.31431 0.32119 0.32821 0.33309 0.33314 0.33324 0.33335 0.33741 0.33759 0.33766 0.33812 0.33870 0.34153 0.34192 0.34208 0.34234 0.34289 0.34438 0.34538 0.34773 0.35002 0.35015 0.35048 0.35369 0.35480 0.36310 0.36673 0.38034 0.40629 0.40924 0.41057 0.41437 0.41583 0.41738 0.41814 0.42177 0.43002 0.44353 0.44585 0.44808 0.45316 0.45487 0.45616 0.45802 0.46018 0.46636 0.46804 0.47332 0.49022 0.50640 0.52605 0.67124 0.92723 0.95394</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.17720722D-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">0.00216933 0.00000128 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000037 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="282">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130</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">0.000030 0.000004 0.009621 0.002169</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.697532e-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="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 1 1 3 3 4 4 5 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 7 8 10 26 28 27 29 9 9 11 32 12 33 17 13 14 18 20 19 21 15 34 16 35 17 36 17 37 22 38 23 39 24 40 25 41 26 42 27 43 26 44 27 45 30 46 47 31 48 49 50 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.6026 1.7475 1.76 1.8682 1.403 1.4768 1.4051 1.4757 1.2919 1.2914 1.4351 1.0247 1.4299 1.0245 1.4856 1.4156 1.4155 1.4153 1.4209 1.4178 1.4229 1.4088 1.0953 1.4077 1.0949 1.4123 1.093 1.413 1.0928 1.4127 1.0961 1.4119 1.0937 1.4053 1.0962 1.405 1.0975 1.4167 1.0936 1.4171 1.0939 1.4186 1.0943 1.417 1.0942 1.5261 1.1097 1.1097 1.5264 1.1099 1.1098 1.1033 1.1052 1.1033 1.1052 1.1034 1.1033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="95">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">2 2 2 7 7 8 26 27 1 1 11 1 1 12 5 5 6 1 1 13 7 7 18 8 8 19 10 10 15 10 10 16 13 13 17 14 14 17 9 9 15 11 11 22 12 12 23 11 11 24 12 12 25 18 18 26 19 19 27 20 20 26 21 21 27 3 3 22 4 4 23 3 3 3 30 30 46 4 4 4 31 31 48 28 28 28 50 50 51 29 29 29 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 1 3 4 7 7 7 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">7 8 10 8 10 10 28 29 11 32 32 12 33 33 6 17 17 13 14 14 18 20 20 19 21 21 15 34 34 16 35 35 17 36 36 17 37 37 15 16 16 22 38 38 23 39 39 24 40 40 25 41 41 26 42 42 27 43 43 26 44 44 27 45 45 22 24 24 23 25 25 30 46 47 46 47 47 31 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">121.383 113.1981 110.33 96.3893 103.8576 110.5969 117.7171 117.6321 124.5185 114.5317 116.9606 126.9938 114.9345 115.1379 124.1227 117.9054 117.9719 117.3516 121.7157 120.8581 121.6343 119.2729 119.0917 122.3016 118.6455 119.0411 119.8181 119.1469 121.0295 119.8673 120.117 119.9993 118.5396 121.9264 119.5336 118.5279 121.9878 119.483 118.8956 118.7158 122.3877 120.6745 119.8209 119.4802 120.2621 119.46 120.2754 120.47 119.7841 119.7453 120.7072 119.9192 119.3735 119.8495 118.8682 121.267 120.3414 118.5615 121.0928 120.2253 121.1621 118.6067 120.0917 121.1235 118.7792 124.928 115.4157 119.6554 124.948 115.5154 119.5366 106.8417 109.3897 109.3846 111.2948 111.2856 108.609 106.8201 109.46 109.4437 111.2826 111.2922 108.5125 110.6574 110.0682 110.6848 108.5019 108.3542 108.5061 110.1226 110.6464 110.6352 108.5229 108.5245 108.3215</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="129">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="129">2 2 8 8 10 10 2 2 7 7 10 10 2 2 7 7 8 8 28 28 26 26 26 29 29 27 27 27 1 1 32 32 1 1 33 33 5 5 6 6 1 1 14 14 1 1 13 13 7 7 20 20 7 7 18 18 8 8 21 21 8 8 19 19 10 10 34 34 10 10 35 35 13 13 36 36 14 14 37 37 11 11 38 38 12 12 39 39 11 11 40 40 12 12 41 41 18 18 42 42 19 19 43 43 20 20 44 44 21 21 45 45 3 3 3 46 46 46 47 47 47 4 4 4 48 48 48 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="129">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="129">7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 26 26 28 28 28 27 27 29 29 29 11 11 11 11 12 12 12 12 17 17 17 17 13 13 13 13 14 14 14 14 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="129">11 32 11 32 11 32 12 33 12 33 12 33 13 14 13 14 13 14 22 24 30 46 47 23 25 31 48 49 18 20 18 20 19 21 19 21 15 16 15 16 15 34 15 34 16 35 16 35 22 38 22 38 24 40 24 40 23 39 23 39 25 41 25 41 17 36 17 36 17 37 17 37 9 16 9 16 9 15 9 15 26 42 26 42 27 43 27 43 26 44 26 44 27 45 27 45 3 24 3 24 4 25 4 25 3 22 3 22 4 23 4 23 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="129">-69.0982 87.6445 168.7202 -34.5371 55.6271 -147.6302 26.0065 -174.4733 154.1836 -46.2962 -98.386 61.1342 -18.3241 164.7923 -149.8838 33.2327 107.6916 -69.1919 -0.2522 -179.9186 -179.5968 -59.0131 59.8333 0.7186 -179.359 179.445 -59.9593 58.8468 22.093 -157.5417 -134.14 46.2253 -31.8602 149.4036 168.6551 -10.0811 -179.5735 0.7544 0.391 -179.2811 -176.6781 4.1673 0.2337 -178.921 176.7273 -4.7469 -0.0481 178.4777 -178.1497 3.6518 1.4857 -176.7128 179.7675 0.0685 0.1234 -179.5756 -178.973 1.5939 -0.2416 -179.6747 177.7308 -2.1807 -1.0474 179.0411 -0.0947 -179.8672 179.0437 -0.7288 -0.2679 179.3291 -178.7955 0.8015 -179.8922 -0.2327 -0.1141 179.5453 -179.9249 0.415 0.4677 -179.1923 -1.7628 179.6411 176.4418 -2.1543 1.0763 -179.6705 -179.4953 -0.242 -1.4472 179.4532 178.2519 -0.8476 1.499 -179.3753 -178.589 0.5367 -179.2261 0.4271 -0.6644 178.9888 179.2899 -0.6296 0.0557 -179.8638 -179.1457 1.1691 -0.0234 -179.7086 179.4194 -0.6537 0.2733 -179.7998 60.0006 179.9209 -60.1361 -59.3583 60.562 -179.495 179.3482 -60.7316 59.2114 179.9638 59.9892 -60.0669 60.5398 -59.4347 -179.4908 -60.6266 179.3988</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="129">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.163268"
                                 y3="-1.311652"
                                 z3="-0.359784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.274781"
                                 y3="-1.636532"
                                 z3="1.091902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.227138"
                                 y3="-0.786367"
                                 z3="0.601434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.635836"
                                 y3="-0.348277"
                                 z3="0.564352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.905544"
                                 y3="5.022345"
                                 z3="-2.473367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.534066"
                                 y3="5.395945"
                                 z3="-0.375549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.124427"
                                 y3="-2.112508"
                                 z3="-1.267207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.567369"
                                 y3="-1.782719"
                                 z3="-1.308953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.648867"
                                 y3="4.655845"
                                 z3="-1.338065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.112616"
                                 y3="0.495386"
                                 z3="-0.70274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.426049"
                                 y3="-1.808287"
                                 z3="-0.695703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.841608"
                                 y3="-1.388104"
                                 z3="-0.765278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.017418"
                                 y3="1.36413"
                                 z3="0.377482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.419337"
                                 y3="0.949378"
                                 z3="-1.984216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.157547"
                                 y3="2.739422"
                                 z3="0.17443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.597503"
                                 y3="2.319795"
                                 z3="-2.198079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.461496"
                                 y3="3.198279"
                                 z3="-1.11302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.877019"
                                 y3="-2.364721"
                                 z3="0.511672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.224248"
                                 y3="-1.807445"
                                 z3="0.521765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.257557"
                                 y3="-0.938632"
                                 z3="-1.433682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.738631"
                                 y3="-0.643851"
                                 z3="-1.563409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.149955"
                                 y3="-2.055505"
                                 z3="0.996725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.486674"
                                 y3="-1.478394"
                                 z3="1.018852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.522514"
                                 y3="-0.620323"
                                 z3="-0.962012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.000421"
                                 y3="-0.322029"
                                 z3="-1.0822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.961349"
                                 y3="-1.184304"
                                 z3="0.257075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.365632"
                                 y3="-0.741728"
                                 z3="0.214431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.794622"
                                 y3="-1.283438"
                                 z3="1.858497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.134133"
                                 y3="-0.726899"
                                 z3="1.888098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="8.159812"
                                 y3="-0.626972"
                                 z3="1.898807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-8.528177"
                                 y3="-0.131693"
                                 z3="1.912192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.000285"
                                 y3="-3.141166"
                                 z3="-1.383207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.510445"
                                 y3="-1.661046"
                                 z3="-2.335823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.248638"
                                 y3="0.996297"
                                 z3="1.386763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.537085"
                                 y3="0.261445"
                                 z3="-2.826211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.061598"
                                 y3="3.448956"
                                 z3="1.003101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.840868"
                                 y3="2.711858"
                                 z3="-3.190748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.233533"
                                 y3="-3.031308"
                                 z3="1.091854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.534237"
                                 y3="-2.384607"
                                 z3="1.149127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.901149"
                                 y3="-0.52348"
                                 z3="-2.377102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.449305"
                                 y3="-0.32289"
                                 z3="-2.562509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.483941"
                                 y3="-2.48803"
                                 z3="1.934214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.764359"
                                 y3="-1.802579"
                                 z3="2.017125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.18511"
                                 y3="0.049414"
                                 z3="-1.506973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.711318"
                                 y3="0.245741"
                                 z3="-1.679138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.139673"
                                 y3="-0.963165"
                                 z3="2.686786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.848679"
                                 y3="-2.3840"
                                 z3="1.803433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.137083"
                                 y3="-1.828067"
                                 z3="1.957619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.46778"
                                 y3="-0.28816"
                                 z3="2.650322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="8.076269"
                                 y3="0.469199"
                                 z3="1.879445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="8.713449"
                                 y3="-0.909883"
                                 z3="2.801255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="8.764407"
                                 y3="-0.908158"
                                 z3="1.024773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-9.035016"
                                 y3="-0.33779"
                                 z3="2.861381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-9.147559"
                                 y3="-0.535113"
                                 z3="1.098622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-8.498428"
                                 y3="0.957885"
                                 z3="1.769644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                        </bondArray>
                        <formula concise="C22H24N3O5P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">417.2262609999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H24N3O5P/c1-3-29-20-11-5-17(6-12-20)23-31(28,22-15-9-19(10-16-22)25(26)27)24-18-7-13-21(14-8-18)30-4-2/h5-16,23-24H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,28,29,18,20,19,21,15,16,22,24,23,25,13,14,11,12,17,26,27,10,7,8,9,5,6,2,3,4,1/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(20,21)(23,24)(26,27)(29,30)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1,28.1,31.4/rA:55P4O1OOO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s1;s1;s5s6;s1;s7;s8;s10;s10;s13;s14;s9s15s16;s11;s12;s11;s12;s18;s19;s20;s21;s3s22s24;s4s23s25;s3;s4;s28;s29;s7;s8;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1796689 0.0638718 0.0526697</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="111">-18.72868 -14.22528 -14.01883 -14.01462 -9.97617 -9.96602 -9.95973 -9.95492 -9.95330 -9.94445 -9.94228 -9.94178 -9.94091 -9.94072 -9.94037 -9.93694 -9.91155 -9.90890 -9.90847 -9.90564 -9.90345 -9.90051 -9.89871 -9.89863 -9.89339 -9.88878 -6.44961 -4.66631 -4.66541 -4.66361 -1.17676 -1.00661 -0.98371 -0.97414 -0.93631 -0.85100 -0.84009 -0.82983 -0.77774 -0.76924 -0.75409 -0.71669 -0.71351 -0.70678 -0.69044 -0.68395 -0.66422 -0.65049 -0.64359 -0.59060 -0.58655 -0.58466 -0.57492 -0.55784 -0.55005 -0.54048 -0.53118 -0.52901 -0.50635 -0.50456 -0.49459 -0.48773 -0.48177 -0.46927 -0.46196 -0.45414 -0.44083 -0.43999 -0.43568 -0.43371 -0.43353 -0.42572 -0.41821 -0.41038 -0.40226 -0.39741 -0.38687 -0.38047 -0.37138 -0.36789 -0.36507 -0.36211 -0.35845 -0.35749 -0.35283 -0.35111 -0.34634 -0.33899 -0.33802 -0.33462 -0.32446 -0.32224 -0.32014 -0.31578 -0.29120 -0.28514 -0.28270 -0.28119 -0.27914 -0.27351 -0.26674 -0.26408 -0.26072 -0.24702 -0.24584 -0.23760 -0.23624 -0.22952 -0.22177 -0.19414 -0.17327</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="250">-0.12877 -0.07054 -0.05754 -0.04278 -0.03553 -0.03328 -0.01713 0.01520 0.03404 0.05571 0.05830 0.06155 0.06764 0.06961 0.07935 0.08379 0.08788 0.08855 0.09200 0.09389 0.09917 0.11091 0.11152 0.11676 0.12276 0.12843 0.13028 0.13611 0.14902 0.15142 0.15367 0.15550 0.15719 0.16056 0.16206 0.16247 0.16322 0.16944 0.17276 0.17841 0.18058 0.18762 0.18800 0.18922 0.19258 0.19307 0.19766 0.20140 0.20841 0.21085 0.22304 0.22674 0.23198 0.23988 0.24187 0.25197 0.26150 0.26182 0.26654 0.26827 0.27277 0.27555 0.27913 0.28655 0.29069 0.29136 0.29639 0.29739 0.30056 0.30699 0.31005 0.31356 0.31432 0.31671 0.32284 0.32520 0.32714 0.33058 0.33593 0.33923 0.34608 0.35352 0.35670 0.35981 0.36444 0.36529 0.37061 0.37382 0.37612 0.37945 0.38718 0.39372 0.39475 0.39771 0.40083 0.40576 0.41336 0.41699 0.42086 0.42379 0.42865 0.43069 0.43296 0.43929 0.44238 0.44768 0.45248 0.45310 0.46652 0.47519 0.47644 0.48528 0.48783 0.49478 0.49817 0.50718 0.50776 0.52851 0.53929 0.54650 0.55370 0.56145 0.57179 0.57649 0.60371 0.60543 0.60871 0.61638 0.62024 0.63022 0.63505 0.64402 0.64587 0.65029 0.66122 0.66372 0.67237 0.67594 0.67967 0.68590 0.68967 0.70649 0.71917 0.72246 0.73560 0.74312 0.76115 0.77820 0.78389 0.80759 0.80801 0.81385 0.82385 0.82811 0.83395 0.83681 0.84937 0.86500 0.86696 0.87347 0.88804 0.89036 0.90151 0.91130 0.91468 0.92469 0.93076 0.93389 0.94424 0.95528 0.96633 0.97250 0.97825 0.99909 1.01002 1.02033 1.02906 1.04188 1.04854 1.04928 1.05474 1.06445 1.06561 1.06960 1.07625 1.08639 1.09174 1.09685 1.09962 1.12072 1.13172 1.14332 1.16591 1.19299 1.20627 1.21222 1.23621 1.27552 1.28230 1.29576 1.30132 1.34406 1.34956 1.36065 1.37008 1.44490 1.46208 1.48353 1.49750 1.54053 1.56691 1.67980 1.79875 1.81526 1.82161 4.70978 4.81709 4.89290 6.46370 22.28163 22.28615 22.29617 22.49694 22.50342 22.52461 22.54003 22.55064 22.55213 22.57541 22.58046 22.62236 22.63138 22.63606 22.63616 22.63880 22.69899 22.71574 22.72384 22.76860 22.79107 22.79607 31.33147 31.51999 31.54098 41.46547 41.57027 41.57447 41.58066 41.59237 166.87435</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="366">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                                 y3="-0.74722"
                                 z3="0.137671">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.606325"
                                 y3="-0.945887"
                                 z3="1.695284">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.511493"
                                 y3="-1.605003"
                                 z3="0.01928">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-7.213033"
                                 y3="-0.986708"
                                 z3="0.18014">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.008214"
                                 y3="5.34481"
                                 z3="-1.993391">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.170534"
                                 y3="5.924826"
                                 z3="0.048752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.883868"
                                 y3="-1.751005"
                                 z3="-0.685904">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="N"
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                                 x3="-1.648128"
                                 y3="-1.137454"
                                 z3="-0.905918">
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                           </atom>
                           <atom elementType="N"
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                                 y3="5.059267"
                                 z3="-0.873673">
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                           </atom>
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                                 id="a10"
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                                 y3="0.99305"
                                 z3="-0.18512">
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                           </atom>
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                                 id="a11"
                                 x3="2.299449"
                                 y3="-1.707572"
                                 z3="-0.45413">
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                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.035594"
                                 y3="-1.089653"
                                 z3="-0.563472">
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                           <atom elementType="C"
                                 id="a13"
                                 x3="0.034413"
                                 y3="1.969597"
                                 z3="0.801344">
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.958137"
                                 y3="1.345696"
                                 z3="-1.394205">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.399128"
                                 y3="3.312229"
                                 z3="0.580109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.331095"
                                 y3="2.683202"
                                 z3="-1.625502">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.040249"
                                 y3="3.646135"
                                 z3="-0.633167">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.839021"
                                 y3="-1.198644"
                                 z3="0.751227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.501944"
                                 y3="-1.358637"
                                 z3="0.748126">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.183266"
                                 y3="-2.179697"
                                 z3="-1.461625">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.979991"
                                 y3="-0.786926"
                                 z3="-1.58383">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.236997"
                                 y3="-1.129458"
                                 z3="0.942434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.884097"
                                 y3="-1.320335"
                                 z3="1.033667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.573998"
                                 y3="-2.144351"
                                 z3="-1.263197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.357265"
                                 y3="-0.77517"
                                 z3="-1.306143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.110979"
                                 y3="-1.607511"
                                 z3="-0.064879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.819333"
                                 y3="-1.035294"
                                 z3="0.007907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.124865"
                                 y3="-1.058841"
                                 z3="1.246627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.744463"
                                 y3="-1.236283"
                                 z3="1.53403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="8.636989"
                                 y3="-1.166834"
                                 z3="1.071013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-9.262924"
                                 y3="-1.110777"
                                 z3="1.442566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.50242"
                                 y3="-2.621201"
                                 z3="-1.069733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.446288"
                                 y3="-1.10543"
                                 z3="-1.909821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.450614"
                                 y3="1.662658"
                                 z3="1.734168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.18941"
                                 y3="0.576396"
                                 z3="-2.138179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.203301"
                                 y3="4.093602"
                                 z3="1.318802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.840896"
                                 y3="2.991919"
                                 z3="-2.541502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.167919"
                                 y3="-0.881526"
                                 z3="1.557763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.781646"
                                 y3="-1.586856"
                                 z3="1.538891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.777847"
                                 y3="-2.569795"
                                 z3="-2.402468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.633862"
                                 y3="-0.560944"
                                 z3="-2.600533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.621904"
                                 y3="-0.725501"
                                 z3="1.88298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.212794"
                                 y3="-1.527026"
                                 z3="2.056368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.264607"
                                 y3="-2.513104"
                                 z3="-2.02772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.089955"
                                 y3="-0.553234"
                                 z3="-2.087901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.808784"
                                 y3="-0.003242"
                                 z3="1.378151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.778327"
                                 y3="-1.644127"
                                 z3="2.123434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.443512"
                                 y3="-2.250962"
                                 z3="1.868129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.320419"
                                 y3="-0.492538"
                                 z3="2.240262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="8.968637"
                                 y3="-0.591029"
                                 z3="0.190304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="9.151875"
                                 y3="-0.76902"
                                 z3="1.964321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="8.939045"
                                 y3="-2.218837"
                                 z3="0.932165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-9.719559"
                                 y3="-1.289301"
                                 z3="2.433091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-9.671961"
                                 y3="-1.84734"
                                 z3="0.730139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-9.549802"
                                 y3="-0.101618"
                                 z3="1.101069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                        </bondArray>
                        <formula concise="C22H24N3O5P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">417.2262609999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H24N3O5P/c1-3-29-20-11-5-17(6-12-20)23-31(28,22-15-9-19(10-16-22)25(26)27)24-18-7-13-21(14-8-18)30-4-2/h5-16,23-24H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,28,29,18,20,19,21,15,16,22,24,23,25,13,14,11,12,17,26,27,10,7,8,9,5,6,2,3,4,1/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(20,21)(23,24)(26,27)(29,30)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1,28.1,31.4/rA:55P4O1OOO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s1;s1;s5s6;s1;s7;s8;s10;s10;s13;s14;s9s15s16;s11;s12;s11;s12;s18;s19;s20;s21;s3s22s24;s4s23s25;s3;s4;s28;s29;s7;s8;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1744004 0.0566833 0.0464275</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= 333 334 335 335 335 MxSgAt= 55 MxSgA2= 55.</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 28441 NPrTT= 144638 LenC2= 20477 LenP2D= 59977.</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= 366 RedAO= T EigKep= 5.59D-04 NBF= 366</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366</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= 318 319 321 324 324 MxSgAt= 55 MxSgA2= 55.</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">-1731.55834850608</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.69836703085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140018524770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1725.00868927014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.689677760705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.94232379473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.933634524587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.06982061802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.872503176709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.28727402885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.217453410832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.31997644782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032702418970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.35522987358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035253425754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.35963250517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004402631588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.36337718893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003744683761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.36356282145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000185632526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.36357670820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013886743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.36359433263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017624437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.36359885260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004519968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.36358773652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011116082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.36360505439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017317868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.36360582119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000766801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.36360592645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.36360593139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.36360593170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.36360593178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</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">-1732.36360593</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.726389919008e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.025422766560e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.697148576222e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      424920 IEndB=      424920 NGot=   939524096 MDV=   939250139</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939250139 LenY=   939115742</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.71136739e-01 -1.70046334e+00 4.87781467e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">15 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011437545 0.015656286 -0.112303413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011013923 -0.020620104 0.111607484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011391846 0.004047362 0.002470046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011788615 0.003690003 0.002384208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020135296 0.026396876 -0.090046060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009569953 0.056196134 0.077333501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001897113 -0.011280282 0.003586192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006069553 0.005238558 -0.004575229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008678735 -0.069130398 0.010536180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002072649 -0.021910613 0.007644026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001822709 -0.001099926 -0.014444481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003877102 -0.011095780 -0.007910793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002934883 0.008311698 0.014763083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001556417 0.002744476 -0.012688502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001623705 0.008101406 0.008902059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002097955 0.005058303 -0.011124921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000667985 -0.005724428 0.000965013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008783618 -0.004677547 0.002206832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009043450 -0.005891596 0.005194973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003662886 0.001131450 -0.003137366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004911836 -0.000364679 -0.003342054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003623988 -0.001594274 0.004346612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002591535 0.000767757 0.004617803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001153318 0.000424803 0.000496572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000414898 -0.001059686 0.000558828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000294460 0.006608673 -0.010168562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001485921 0.005907647 -0.010298407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002575983 0.005762729 -0.007304030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003228809 0.005041264 -0.008089020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007659880 0.001163899 0.004525339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007079309 0.001100007 0.004499132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006217365 0.010669913 -0.000617267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004354214 -0.002674218 0.007800251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000876204 -0.002884295 -0.003889275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000401431 -0.002580836 0.001162593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000425556 0.000266029 -0.001848514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000096423 0.000797844 0.001316731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002524691 -0.000278191 -0.000645611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000369715 0.000994393 -0.003671590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001703298 -0.000659883 -0.001654541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002891929 0.001504381 -0.005227245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002291135 -0.002060107 0.004812474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001807958 -0.001522894 0.004800541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003111360 0.001800352 -0.000646895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003077925 0.001781242 -0.000870706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000303386 -0.001642135 0.004957913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001210498 -0.003430714 0.004098824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000876502 -0.003075104 0.004519674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000080365 -0.001052522 0.005396714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002876547 0.002374782 0.001295023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002956503 -0.001862583 0.005325624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000069786 -0.003295681 -0.002325989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002844251 -0.001375262 0.005816576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000080712 -0.003541181 -0.001998094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002731809 0.002846653 0.000887740</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.112303413</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017990711</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">-1732.40868990165</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40871838641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028484755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40871824528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000141130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40871849760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000252327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40871851045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40871851454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40871851475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40871851477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40871851474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</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">-1732.40871851</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">1.724655650605e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.006936392877e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.605525974606e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      424920 IEndB=      424920 NGot=   939524096 MDV=   939250139</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939250139 LenY=   939115742</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="366">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366</array>
                     <array dataType="xsd:string" dictRef="x:label" size="366">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="366">-76.491326 -18.805344 -18.805244 -18.792716 -18.786773 -18.737601 -14.215582 -14.034404 -14.032755 -9.986716 -9.968383 -9.960257 -9.960247 -9.957506 -9.955920 -9.955670 -9.953088 -9.948869 -9.948550 -9.947901 -9.944616 -9.918479 -9.915132 -9.914781 -9.913257 -9.912452 -9.906675 -9.906179 -9.902233 -9.896839 -9.893541 -6.462529 -4.679124 -4.679051 -4.677149 -1.114109 -0.968724 -0.962302 -0.959015 -0.904880 -0.852461 -0.845358 -0.827600 -0.777464 -0.767210 -0.753017 -0.717979 -0.710076 -0.703737 -0.689454 -0.681302 -0.672622 -0.656624 -0.650212 -0.594762 -0.589605 -0.588158 -0.582541 -0.558040 -0.553278 -0.543885 -0.537342 -0.531856 -0.505937 -0.496677 -0.488748 -0.484589 -0.475772 -0.473374 -0.465713 -0.458509 -0.455721 -0.433292 -0.431109 -0.430207 -0.428649 -0.421799 -0.415366 -0.412821 -0.407508 -0.399373 -0.387123 -0.381290 -0.374982 -0.373670 -0.368994 -0.364318 -0.359750 -0.356625 -0.354878 -0.350943 -0.348143 -0.343470 -0.341090 -0.338625 -0.329984 -0.325765 -0.323677 -0.316914 -0.298991 -0.296578 -0.284808 -0.279305 -0.275299 -0.275030 -0.264842 -0.261675 -0.255043 -0.244116 -0.243392 -0.237993 -0.235780 -0.233070 -0.227837 -0.186670 -0.175906 -0.146023 -0.076262 -0.071697 -0.047928 -0.040703 -0.033179 -0.020410 -0.007172 0.020539 0.040980 0.047297 0.051045 0.051847 0.059412 0.065506 0.071405 0.079998 0.084554 0.086848 0.090123 0.093514 0.101660 0.106237 0.108028 0.113956 0.118453 0.127056 0.129143 0.138780 0.146364 0.148047 0.150275 0.150704 0.151928 0.154230 0.158765 0.162439 0.163362 0.164436 0.166721 0.172282 0.179832 0.180569 0.182434 0.184061 0.185178 0.188784 0.196622 0.199889 0.203463 0.207912 0.209585 0.222902 0.226142 0.234066 0.244108 0.257639 0.260358 0.264773 0.266030 0.269090 0.269406 0.270160 0.282726 0.284277 0.285676 0.288061 0.291949 0.291971 0.300094 0.305301 0.307375 0.309447 0.310578 0.313382 0.314694 0.316446 0.325961 0.328967 0.331469 0.336132 0.347681 0.348739 0.353277 0.356367 0.358869 0.365247 0.368594 0.371802 0.375350 0.377000 0.381001 0.384067 0.390581 0.391596 0.398556 0.400717 0.403774 0.407443 0.409590 0.411399 0.422833 0.422962 0.428566 0.433888 0.434997 0.441428 0.447093 0.454933 0.455622 0.465939 0.470050 0.474928 0.481492 0.483768 0.495911 0.507472 0.520819 0.526481 0.531427 0.534416 0.547121 0.563022 0.579114 0.582850 0.585388 0.589876 0.595937 0.606685 0.613984 0.616854 0.626835 0.631165 0.637566 0.648750 0.650205 0.656397 0.662024 0.664778 0.674502 0.688858 0.699080 0.708325 0.721172 0.728506 0.736851 0.751997 0.771935 0.793092 0.797373 0.811347 0.815606 0.818027 0.825727 0.831014 0.836636 0.853105 0.859891 0.864615 0.867320 0.879648 0.893669 0.898992 0.903177 0.904984 0.917727 0.925748 0.928493 0.936815 0.951000 0.958982 0.965163 0.971046 0.975242 0.998975 1.019917 1.030135 1.032356 1.042574 1.044344 1.060205 1.066928 1.068008 1.074119 1.075444 1.078104 1.080949 1.084103 1.111365 1.123762 1.142493 1.151681 1.172510 1.181921 1.203078 1.210024 1.232430 1.269483 1.272476 1.287338 1.294878 1.330232 1.344989 1.367861 1.380871 1.404249 1.449735 1.462014 1.481736 1.500493 1.541459 1.661221 1.739757 1.802366 1.808945 4.699629 4.801796 4.842846 6.403956 22.265327 22.271470 22.279607 22.495087 22.499662 22.515186 22.533941 22.538697 22.541124 22.569455 22.575176 22.601703 22.618863 22.623799 22.625519 22.627339 22.684588 22.704675 22.710390 22.743861 22.772379 22.778834 31.338103 31.506366 31.530394 41.443467 41.535474 41.552470 41.566108 41.569249 166.796739</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="366">106.132911 29.116743 29.116916 29.116083 29.116159 29.118578 22.046812 22.046323 22.045591 15.954793 15.957012 15.959610 15.957038 15.957380 15.953722 15.959623 15.957582 15.954285 15.954302 15.954266 15.954424 15.955052 15.954687 15.954217 15.954754 15.955098 15.954749 15.954786 15.954277 15.956350 15.956377 15.606606 14.668487 14.672612 14.675366 2.496943 2.524385 2.524049 2.819027 2.259561 2.281903 1.899657 1.588779 1.610913 1.626148 1.834299 1.641629 1.588127 1.567795 1.614500 1.620244 1.795338 1.897653 1.840564 1.921978 1.570090 1.488069 1.473850 1.569352 1.754618 1.552275 1.516301 1.557826 1.866937 1.453541 1.273575 1.511224 1.634819 1.705164 1.762853 1.845618 1.728865 1.037243 2.064488 1.322085 1.031106 1.503127 1.426883 1.293121 1.287600 1.275589 1.226092 1.474010 1.393272 1.504370 1.483752 1.193035 1.317949 1.355628 1.303226 1.539333 1.492575 1.319704 1.397357 1.384641 1.290623 1.319983 1.404141 1.462635 1.392496 1.430497 2.034297 1.998317 1.454975 2.177123 1.452958 2.373790 1.815981 1.757812 2.576656 1.519363 1.580947 2.155915 1.290725 1.746092 1.744274 2.389148 1.451015 1.847632 1.405416 1.391793 1.692126 1.830359 2.759473 2.095768 2.131733 2.092477 2.217426 2.054096 1.984227 2.189865 1.912681 1.371788 1.341216 1.232672 1.444416 1.243901 1.797831 1.686309 1.249741 1.615309 1.507822 1.317153 1.528026 1.413099 1.451422 1.711006 1.936692 1.371176 1.516389 1.649405 1.217460 1.198334 1.201503 1.681359 1.493085 1.493198 1.374497 1.110164 1.349256 1.125928 1.736406 1.413546 1.525236 1.620686 1.878563 1.910562 1.277894 1.428309 1.604422 1.317741 1.641825 1.453424 1.250876 1.341227 1.428787 1.659358 1.753950 1.856347 1.440419 1.334359 1.328679 1.592801 1.377039 1.413473 1.552039 1.500990 1.367806 1.940285 1.574135 1.640405 1.612366 1.486088 1.842586 1.746206 1.611914 1.577976 1.688883 1.990606 1.770697 1.573196 1.761150 1.753870 1.626325 1.793476 1.800771 1.826196 1.651810 1.841342 1.837974 2.136941 2.167878 2.190057 1.971304 2.037829 1.845360 2.039784 1.902392 2.027832 2.134362 2.013918 2.386887 1.854003 1.894510 2.138023 2.328255 1.975984 2.180650 2.121207 2.149596 1.745567 1.817577 2.047360 2.194114 2.220244 2.329968 2.571692 2.103377 2.250785 2.836087 2.238983 2.691198 2.701310 2.721646 2.591604 3.041937 2.698851 2.497750 2.323032 2.529891 2.194047 2.168388 2.064914 2.327808 2.248689 2.502735 2.270710 2.617998 2.205262 2.326724 2.373114 2.337023 2.513593 2.360808 2.592342 2.661557 2.797800 2.453370 2.754941 2.516173 2.532078 2.621193 2.719496 2.923363 2.821889 2.903556 2.825929 2.617165 2.789609 2.857882 2.844567 2.816064 2.874228 2.897952 2.887671 2.950215 2.836870 2.838201 2.861531 2.961125 2.821755 2.935290 2.946433 2.898274 3.063565 3.005503 2.766913 2.587447 2.550155 2.723250 2.651779 2.638024 2.660594 2.745329 2.787388 2.909592 2.823004 2.735473 2.978025 2.764151 2.720891 2.705132 2.693361 2.678877 2.644247 2.668785 2.702923 2.836087 2.797919 3.955105 2.786966 3.610909 3.138948 3.269952 3.489155 3.588430 4.735814 4.925310 5.351457 5.392337 5.383517 11.483694 11.511421 11.514709 25.564293 57.408959 57.409395 57.408489 57.404880 57.404890 57.408955 57.408275 57.407444 57.407305 57.408203 57.407923 57.394918 57.392097 57.383016 57.390271 57.384434 57.398022 57.397607 57.397543 57.383540 57.383394 57.382982 80.066805 80.070503 80.071443 105.851806 105.843765 105.839654 105.841388 105.841474 431.644033</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.724655650605D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT18659.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-23T02:13:05.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="366">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="366">1   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                        id="a32"
                        x3="0.50242047"
                        y3="-2.62120127"
                        z3="-1.06973266"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.44628842"
                        y3="-1.10542993"
                        z3="-1.90982062"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.45061445"
                        y3="1.66265791"
                        z3="1.73416822"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.18940993"
                        y3="0.57639602"
                        z3="-2.13817934"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.2033007"
                        y3="4.09360237"
                        z3="1.31880177"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.84089597"
                        y3="2.9919186"
                        z3="-2.54150181"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.16791947"
                        y3="-0.88152572"
                        z3="1.55776276"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.78164581"
                        y3="-1.58685587"
                        z3="1.53889087"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.77784693"
                        y3="-2.56979517"
                        z3="-2.4024681"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.63386242"
                        y3="-0.56094433"
                        z3="-2.60053274"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.62190416"
                        y3="-0.72550053"
                        z3="1.88297957"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.21279389"
                        y3="-1.52702638"
                        z3="2.05636843"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.26460674"
                        y3="-2.51310425"
                        z3="-2.02771982"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.08995534"
                        y3="-0.55323401"
                        z3="-2.08790106"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.80878426"
                        y3="-0.00324232"
                        z3="1.37815075"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.77832712"
                        y3="-1.64412675"
                        z3="2.12343355"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.44351231"
                        y3="-2.25096231"
                        z3="1.86812887"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.32041944"
                        y3="-0.49253778"
                        z3="2.24026192"/>
                  <atom elementType="H"
                        id="a50"
                        x3="8.96863685"
                        y3="-0.5910288"
                        z3="0.19030423"/>
                  <atom elementType="H"
                        id="a51"
                        x3="9.15187523"
                        y3="-0.76901996"
                        z3="1.96432059"/>
                  <atom elementType="H"
                        id="a52"
                        x3="8.93904497"
                        y3="-2.21883661"
                        z3="0.9321655"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-9.71955944"
                        y3="-1.28930072"
                        z3="2.4330913"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-9.67196099"
                        y3="-1.84734035"
                        z3="0.73013917"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-9.5498017"
                        y3="-0.10161847"
                        z3="1.10106866"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">417.2262609999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H24N3O5P/c1-3-29-20-11-5-17(6-12-20)23-31(28,22-15-9-19(10-16-22)25(26)27)24-18-7-13-21(14-8-18)30-4-2/h5-16,23-24H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,28,29,18,20,19,21,15,16,22,24,23,25,13,14,11,12,17,26,27,10,7,8,9,5,6,2,3,4,1/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(20,21)(23,24)(26,27)(29,30)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1,28.1,31.4/rA:55P4O1OOO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s1;s1;s5s6;s1;s7;s8;s10;s10;s13;s14;s9s15s16;s11;s12;s11;s12;s18;s19;s20;s21;s3s22s24;s4s23s25;s3;s4;s28;s29;s7;s8;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000279200</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">159</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H24N3O5P)]</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="-0.28567"
                        y3="-0.74722"
                        z3="0.13767"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.60633"
                        y3="-0.94589"
                        z3="1.69528"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.51149"
                        y3="-1.6050"
                        z3="0.01928"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-7.21303"
                        y3="-0.98671"
                        z3="0.18014"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.00821"
                        y3="5.34481"
                        z3="-1.99339"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.17053"
                        y3="5.92483"
                        z3="0.04875"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.88387"
                        y3="-1.75101"
                        z3="-0.6859"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.64813"
                        y3="-1.13745"
                        z3="-0.90592"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.4305"
                        y3="5.05927"
                        z3="-0.87367"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.31211"
                        y3="0.99305"
                        z3="-0.18512"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.29945"
                        y3="-1.70757"
                        z3="-0.45413"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.03559"
                        y3="-1.08965"
                        z3="-0.56347"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.03441"
                        y3="1.9696"
                        z3="0.80134"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.95814"
                        y3="1.3457"
                        z3="-1.39421"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.39913"
                        y3="3.31223"
                        z3="0.58011"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.3311"
                        y3="2.6832"
                        z3="-1.6255"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.04025"
                        y3="3.64614"
                        z3="-0.63317"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.83902"
                        y3="-1.19864"
                        z3="0.75123"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.50194"
                        y3="-1.35864"
                        z3="0.74813"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.18327"
                        y3="-2.1797"
                        z3="-1.46163"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.97999"
                        y3="-0.78693"
                        z3="-1.58383"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.2370"
                        y3="-1.12946"
                        z3="0.94243"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.8841"
                        y3="-1.32034"
                        z3="1.03367"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.5740"
                        y3="-2.14435"
                        z3="-1.2632"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.35726"
                        y3="-0.77517"
                        z3="-1.30614"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.11098"
                        y3="-1.60751"
                        z3="-0.06488"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.81933"
                        y3="-1.03529"
                        z3="0.00791"/>
                  <atom elementType="C"
                        id="a28"
                        x3="7.12486"
                        y3="-1.05884"
                        z3="1.24663"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-7.74446"
                        y3="-1.23628"
                        z3="1.53403"/>
                  <atom elementType="C"
                        id="a30"
                        x3="8.63699"
                        y3="-1.16683"
                        z3="1.07101"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-9.26292"
                        y3="-1.11078"
                        z3="1.44257"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.50242"
                        y3="-2.6212"
                        z3="-1.06973"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.44629"
                        y3="-1.10543"
                        z3="-1.90982"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.45061"
                        y3="1.66266"
                        z3="1.73417"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.18941"
                        y3="0.5764"
                        z3="-2.13818"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.2033"
                        y3="4.0936"
                        z3="1.3188"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.8409"
                        y3="2.99192"
                        z3="-2.5415"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.16792"
                        y3="-0.88153"
                        z3="1.55776"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.78165"
                        y3="-1.58686"
                        z3="1.53889"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.77785"
                        y3="-2.5698"
                        z3="-2.40247"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.63386"
                        y3="-0.56094"
                        z3="-2.60053"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.6219"
                        y3="-0.7255"
                        z3="1.88298"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.21279"
                        y3="-1.52703"
                        z3="2.05637"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.26461"
                        y3="-2.5131"
                        z3="-2.02772"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.08995"
                        y3="-0.55323"
                        z3="-2.0879"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.80878"
                        y3="-0.00324"
                        z3="1.37815"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.77833"
                        y3="-1.64413"
                        z3="2.12343"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.44351"
                        y3="-2.25096"
                        z3="1.86813"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.32042"
                        y3="-0.49254"
                        z3="2.24026"/>
                  <atom elementType="H"
                        id="a50"
                        x3="8.96864"
                        y3="-0.59103"
                        z3="0.1903"/>
                  <atom elementType="H"
                        id="a51"
                        x3="9.15188"
                        y3="-0.76902"
                        z3="1.96432"/>
                  <atom elementType="H"
                        id="a52"
                        x3="8.93905"
                        y3="-2.21884"
                        z3="0.93217"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-9.71956"
                        y3="-1.2893"
                        z3="2.43309"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-9.67196"
                        y3="-1.84734"
                        z3="0.73014"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-9.5498"
                        y3="-0.10162"
                        z3="1.10107"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
               </bondArray>
               <formula concise="C22H24N3O5P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">417.2262609999997</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/C22H24N3O5P/c1-3-29-20-11-5-17(6-12-20)23-31(28,22-15-9-19(10-16-22)25(26)27)24-18-7-13-21(14-8-18)30-4-2/h5-16,23-24H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,28,29,18,20,19,21,15,16,22,24,23,25,13,14,11,12,17,26,27,10,7,8,9,5,6,2,3,4,1/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(20,21)(23,24)(26,27)(29,30)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1,28.1,31.4/rA:55P4O1OOO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s1;s1;s5s6;s1;s7;s8;s10;s10;s13;s14;s9s15s16;s11;s12;s11;s12;s18;s19;s20;s21;s3s22s24;s4s23s25;s3;s4;s28;s29;s7;s8;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;/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-28640.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=000279200-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000279200</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">31 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">1 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000266 0.000054 0.087985 0.023345</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">-2.349913e-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">3006.7735861998</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">366</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">852</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">366</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">116</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">116</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H24N3O5P</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="0.347601"
                                 y3="-0.777245"
                                 z3="-0.049557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.730074"
                                 y3="-1.190281"
                                 z3="-1.550078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.385277"
                                 y3="-2.046297"
                                 z3="0.045469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.274466"
                                 y3="-0.570192"
                                 z3="0.1029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.379452"
                                 y3="5.40691"
                                 z3="1.061995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.512693"
                                 y3="5.721303"
                                 z3="-1.025674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.784998"
                                 y3="-1.71722"
                                 z3="0.892429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.696654"
                                 y3="-0.9142"
                                 z3="1.072479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.74947"
                                 y3="4.991783"
                                 z3="0.013259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.364774"
                                 y3="0.949389"
                                 z3="-0.013187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.192343"
                                 y3="-1.801691"
                                 z3="0.624623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.089043"
                                 y3="-0.829303"
                                 z3="0.758375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.114967"
                                 y3="1.779725"
                                 z3="-1.132119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.06988"
                                 y3="1.439905"
                                 z3="1.111899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.567425"
                                 y3="3.113853"
                                 z3="-1.129327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.530577"
                                 y3="2.76998"
                                 z3="1.125234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.266634"
                                 y3="3.586848"
                                 z3="0.002906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.722406"
                                 y3="-1.51898"
                                 z3="-0.656837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.613146"
                                 y3="-1.264642"
                                 z3="-0.484976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.078112"
                                 y3="-2.170737"
                                 z3="1.67262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.979746"
                                 y3="-0.313598"
                                 z3="1.7409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.115065"
                                 y3="-1.570716"
                                 z3="-0.888152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.998965"
                                 y3="-1.180765"
                                 z3="-0.741526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.461258"
                                 y3="-2.256476"
                                 z3="1.439566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.362053"
                                 y3="-0.255015"
                                 z3="1.496097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.990658"
                                 y3="-1.944997"
                                 z3="0.160805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.881427"
                                 y3="-0.682269"
                                 z3="0.248859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.990511"
                                 y3="-1.735019"
                                 z3="-1.265141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="7.86369"
                                 y3="-0.988627"
                                 z3="-1.183744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-8.4982"
                                 y3="-1.912851"
                                 z3="-1.109354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="9.367976"
                                 y3="-0.752315"
                                 z3="-1.078291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.364126"
                                 y3="-2.491949"
                                 z3="1.414664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.460786"
                                 y3="-0.742367"
                                 z3="2.054531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.417785"
                                 y3="1.366033"
                                 z3="-1.995054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.27808"
                                 y3="0.779912"
                                 z3="1.96035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.395491"
                                 y3="3.784257"
                                 z3="-1.975233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.087607"
                                 y3="3.181248"
                                 z3="1.970714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.045965"
                                 y3="-1.285901"
                                 z3="-1.487224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.934045"
                                 y3="-1.657252"
                                 z3="-1.247145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.680512"
                                 y3="-2.385382"
                                 z3="2.671403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.587753"
                                 y3="0.042091"
                                 z3="2.702349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.493053"
                                 y3="-1.341027"
                                 z3="-1.888317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.372593"
                                 y3="-1.519478"
                                 z3="-1.712276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.152666"
                                 y3="-2.548158"
                                 z3="2.235991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.05419"
                                 y3="0.130828"
                                 z3="2.250622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.734934"
                                 y3="-0.693635"
                                 z3="-1.550963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.580855"
                                 y3="-2.423631"
                                 z3="-2.032887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.635829"
                                 y3="-2.059805"
                                 z3="-1.36381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.41845"
                                 y3="-0.39061"
                                 z3="-2.005858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.892553"
                                 y3="-1.232025"
                                 z3="-0.335951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-9.007018"
                                 y3="-1.690441"
                                 z3="-2.064865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-8.740241"
                                 y3="-2.948659"
                                 z3="-0.816534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="9.866487"
                                 y3="-1.050032"
                                 z3="-2.018705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="9.797609"
                                 y3="-1.343277"
                                 z3="-0.251509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="9.581893"
                                 y3="0.313636"
                                 z3="-0.890385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                        </bondArray>
                        <formula concise="C22H24N3O5P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">417.2262609999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H24N3O5P/c1-3-29-20-11-5-17(6-12-20)23-31(28,22-15-9-19(10-16-22)25(26)27)24-18-7-13-21(14-8-18)30-4-2/h5-16,23-24H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,28,29,18,20,19,21,15,16,22,24,23,25,13,14,11,12,17,26,27,10,7,8,9,5,6,2,3,4,1/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(20,21)(23,24)(26,27)(29,30)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1,28.1,31.4/rA:55P4O1OOO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s1;s1;s5s6;s1;s7;s8;s10;s10;s13;s14;s9s15s16;s11;s12;s11;s12;s18;s19;s20;s21;s3s22s24;s4s23s25;s3;s4;s28;s29;s7;s8;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1744004 0.0566833 0.0464275</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= 28441 NPrTT= 144638 LenC2= 20477 LenP2D= 59977.</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= 366 RedAO= T EigKep= 5.59D-04 NBF= 366</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366</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= 318 321 321 322 324 MxSgAt= 55 MxSgA2= 55.</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">-1731.58939154439</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.71055481670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121163272313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1724.76598085079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.944573965916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.92719736446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-7.161216513671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.00213458920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.925062775257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.32388076105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.321746171852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.35282349414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028942733084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.37983527075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027011776612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40360312371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023767852959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40808828104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004485157333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40859892660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000510645554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40862442014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025493542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40872349611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099075972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40872483844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001342328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40871934128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005497155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40873493492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015593634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40873588807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000953155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40873609563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000207553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40873611217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40873611258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40873611270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1732.40873611267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1732.40873611</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.724655498269e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.006936349043e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.605525669847e+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=      425524 IEndB=      425524 NGot=   939524096 MDV=   939249535</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939249535 LenY=   939115138</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=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111</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= 939523176 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= 580000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 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 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 0 Test12= 2.90D-14 1.00D-09 XBig12= 2.59D+03 4.30D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 165 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 2.90D-14 1.00D-09 XBig12= 4.83D+02 5.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 2.90D-14 1.00D-09 XBig12= 1.50D+00 8.10D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 2.90D-14 1.00D-09 XBig12= 1.27D-03 3.68D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">124 vectors produced by pass 4 Test12= 2.90D-14 1.00D-09 XBig12= 1.88D-07 3.48D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 2.90D-14 1.00D-09 XBig12= 2.24D-11 8.83D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.90D-14 1.00D-09 XBig12= 7.54D-15 9.08D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 809 with 168 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 372.90 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">537.808 -75.448 317.533 -13.157 -8.600 263.362</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">880.289 -192.204 605.647 -61.554 -29.481 649.974</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">PT10565.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-23T02:57:21.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="116">-76.49132 -18.80535 -18.80525 -18.79272 -18.78677 -18.73760 -14.21558 -14.03440 -14.03276 -9.98672 -9.96839 -9.96026 -9.96025 -9.95751 -9.95592 -9.95567 -9.95310 -9.94887 -9.94856 -9.94791 -9.94462 -9.91848 -9.91513 -9.91478 -9.91326 -9.91245 -9.90668 -9.90619 -9.90224 -9.89684 -9.89354 -6.46253 -4.67912 -4.67905 -4.67715 -1.11411 -0.96873 -0.96230 -0.95902 -0.90488 -0.85246 -0.84536 -0.82760 -0.77746 -0.76721 -0.75302 -0.71798 -0.71008 -0.70374 -0.68946 -0.68130 -0.67262 -0.65663 -0.65021 -0.59476 -0.58961 -0.58816 -0.58254 -0.55804 -0.55328 -0.54389 -0.53734 -0.53186 -0.50594 -0.49668 -0.48875 -0.48459 -0.47577 -0.47337 -0.46571 -0.45851 -0.45572 -0.43329 -0.43111 -0.43021 -0.42865 -0.42180 -0.41537 -0.41283 -0.40751 -0.39937 -0.38713 -0.38129 -0.37499 -0.37367 -0.36900 -0.36433 -0.35975 -0.35663 -0.35488 -0.35094 -0.34814 -0.34347 -0.34109 -0.33862 -0.32998 -0.32577 -0.32368 -0.31691 -0.29899 -0.29658 -0.28481 -0.27930 -0.27530 -0.27503 -0.26484 -0.26168 -0.25505 -0.24412 -0.24339 -0.23800 -0.23578 -0.23306 -0.22784 -0.18667 -0.17591</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="250">-0.14602 -0.07627 -0.07170 -0.04793 -0.04071 -0.03318 -0.02041 -0.00718 0.02053 0.04098 0.04728 0.05104 0.05184 0.05941 0.06551 0.07139 0.08000 0.08455 0.08685 0.09012 0.09351 0.10165 0.10624 0.10803 0.11396 0.11845 0.12705 0.12915 0.13878 0.14637 0.14805 0.15029 0.15070 0.15192 0.15423 0.15877 0.16244 0.16337 0.16445 0.16672 0.17228 0.17983 0.18057 0.18243 0.18406 0.18518 0.18880 0.19662 0.19988 0.20346 0.20791 0.20961 0.22295 0.22615 0.23405 0.24410 0.25763 0.26031 0.26473 0.26603 0.26909 0.26941 0.27015 0.28273 0.28429 0.28570 0.28806 0.29192 0.29198 0.30010 0.30530 0.30739 0.30944 0.31058 0.31339 0.31471 0.31645 0.32594 0.32895 0.33147 0.33611 0.34768 0.34873 0.35329 0.35639 0.35887 0.36523 0.36858 0.37178 0.37531 0.37699 0.38099 0.38406 0.39061 0.39159 0.39855 0.40070 0.40374 0.40742 0.40960 0.41138 0.42285 0.42293 0.42856 0.43387 0.43499 0.44139 0.44709 0.45492 0.45560 0.46591 0.47005 0.47493 0.48147 0.48377 0.49584 0.50743 0.52082 0.52647 0.53143 0.53443 0.54713 0.56304 0.57909 0.58286 0.58539 0.58989 0.59592 0.60669 0.61399 0.61685 0.62682 0.63119 0.63755 0.64878 0.65024 0.65639 0.66201 0.66480 0.67450 0.68884 0.69904 0.70829 0.72119 0.72851 0.73682 0.75199 0.77187 0.79309 0.79734 0.81134 0.81562 0.81801 0.82571 0.83101 0.83665 0.85304 0.85989 0.86461 0.86732 0.87966 0.89367 0.89899 0.90315 0.90496 0.91773 0.92573 0.92849 0.93680 0.95100 0.95896 0.96510 0.97104 0.97522 0.99898 1.01993 1.03015 1.03235 1.04259 1.04434 1.06018 1.06693 1.06801 1.07412 1.07545 1.07810 1.08095 1.08409 1.11138 1.12374 1.14250 1.15170 1.17249 1.18191 1.20308 1.21002 1.23238 1.26950 1.27249 1.28734 1.29489 1.33022 1.34496 1.36792 1.38087 1.40422 1.44977 1.46201 1.48173 1.50050 1.54145 1.66121 1.73974 1.80236 1.80894 4.69964 4.80178 4.84284 6.40395 22.26532 22.27146 22.27960 22.49508 22.49967 22.51518 22.53394 22.53869 22.54112 22.56946 22.57517 22.60170 22.61886 22.62380 22.62552 22.62734 22.68458 22.70467 22.71038 22.74386 22.77238 22.77883 31.33810 31.50636 31.53039 41.44346 41.53547 41.55247 41.56611 41.56925 166.79674</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="55">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">P O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="55">1.222178 -0.611821 -0.266090 -0.267575 -0.206199 -0.204602 -0.870455 -0.844680 0.024885 -0.099465 0.487697 0.522428 -0.266411 -0.231100 -0.339351 -0.353904 0.387190 -0.345921 -0.370982 -0.401063 -0.409064 -0.344701 -0.347870 -0.350677 -0.350479 0.336582 0.340151 -0.244192 -0.243497 -0.684348 -0.685206 0.338170 0.323441 0.294136 0.271729 0.291326 0.291556 0.275082 0.300967 0.238029 0.219679 0.249349 0.246183 0.252152 0.249726 0.209032 0.208813 0.207499 0.208010 0.232509 0.208705 0.232045 0.207173 0.231415 0.231814</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">P O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">1.222178 -0.611821 -0.266090 -0.267575 -0.206199 -0.204602 -0.532285 -0.521240 0.024885 -0.099465 0.487697 0.522428 0.027725 0.040628 -0.048025 -0.062348 0.387190 -0.070839 -0.070015 -0.163034 -0.189384 -0.095352 -0.101687 -0.098525 -0.100752 0.336582 0.340151 0.173653 0.172012 -0.011089 -0.014803</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.11763214e-01 -1.59130469e+00 2.80243639e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.37808328e+02 -7.54477112e+01 3.17532766e+02 -1.31571182e+01 -8.59985064e+00 2.63361880e+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">-5.4191 -3.2682 -0.7333 -0.0012 -0.0004 0.0016 9.2515 13.6154 21.4582</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="159">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="159">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="159">9.2203 13.5329 21.4448 27.5540 32.4126 36.3581 48.5660 54.5278 70.1242 75.9930 87.5650 103.3365 115.7995 116.6134 118.0210 121.0836 146.4114 153.9083 168.4997 191.0050 223.2578 229.7590 240.4239 243.0321 245.1674 271.5938 281.1463 313.3458 331.5329 349.8961 356.7510 379.9985 382.5123 399.7619 406.3870 413.8522 417.7990 433.2884 448.7627 465.5396 501.2125 504.0918 508.5373 518.8682 522.6264 535.3843 570.1514 580.0989 620.3823 624.9468 627.1122 666.1191 687.9578 712.9637 716.6861 727.2472 734.2580 750.8998 772.3569 781.0477 795.6697 807.3538 809.8322 820.8663 828.0145 838.2197 841.1209 859.1135 868.5221 870.0402 875.2771 902.7166 903.0662 937.7333 942.3239 955.8899 960.9567 993.3565 999.9467 1000.4241 1004.0782 1006.4669 1018.5656 1037.5997 1038.3227 1080.7254 1088.6729 1107.4036 1113.0873 1113.7164 1119.7890 1120.5716 1135.6380 1136.4146 1176.5179 1181.5607 1182.3697 1212.0860 1214.9484 1219.8263 1248.5160 1251.5402 1261.5950 1262.8788 1288.6726 1292.1766 1307.7755 1322.1267 1335.4835 1360.4513 1366.6901 1367.1083 1392.2263 1397.5139 1398.5579 1400.9485 1402.6776 1406.1963 1433.1567 1446.1369 1460.6618 1460.6876 1461.0218 1476.5735 1477.2265 1486.6219 1487.6535 1501.0459 1504.7762 1583.4596 1585.2445 1590.3325 1591.0473 1626.0387 1628.2036 2951.7257 2953.6567 2996.5401 2997.6671 3009.0759 3011.8102 3093.9647 3095.0186 3105.3315 3106.6643 3117.9276 3131.8649 3133.8607 3150.7432 3152.5204 3153.9755 3165.6215 3166.4110 3168.5740 3172.2105 3184.4226 3186.6516 3515.3958 3516.6140</array>
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               <property>
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                        id="a42"
                        x3="4.621904"
                        y3="-0.725501"
                        z3="1.88298"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.212794"
                        y3="-1.527026"
                        z3="2.056368"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.264607"
                        y3="-2.513104"
                        z3="-2.02772"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.089955"
                        y3="-0.553234"
                        z3="-2.087901"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.808784"
                        y3="-0.003242"
                        z3="1.378151"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.778327"
                        y3="-1.644127"
                        z3="2.123434"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.443512"
                        y3="-2.250962"
                        z3="1.868129"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.320419"
                        y3="-0.492538"
                        z3="2.240262"/>
                  <atom elementType="H"
                        id="a50"
                        x3="8.968637"
                        y3="-0.591029"
                        z3="0.190304"/>
                  <atom elementType="H"
                        id="a51"
                        x3="9.151875"
                        y3="-0.76902"
                        z3="1.964321"/>
                  <atom elementType="H"
                        id="a52"
                        x3="8.939045"
                        y3="-2.218837"
                        z3="0.932165"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-9.719559"
                        y3="-1.289301"
                        z3="2.433091"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-9.671961"
                        y3="-1.84734"
                        z3="0.730139"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-9.549802"
                        y3="-0.101618"
                        z3="1.101069"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">417.2262609999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H24N3O5P/c1-3-29-20-11-5-17(6-12-20)23-31(28,22-15-9-19(10-16-22)25(26)27)24-18-7-13-21(14-8-18)30-4-2/h5-16,23-24H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,28,29,18,20,19,21,15,16,22,24,23,25,13,14,11,12,17,26,27,10,7,8,9,5,6,2,3,4,1/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(20,21)(23,24)(26,27)(29,30)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1,28.1,31.4/rA:55P4O1OOO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s1;s1;s5s6;s1;s7;s8;s10;s10;s13;s14;s9s15s16;s11;s12;s11;s12;s18;s19;s20;s21;s3s22s24;s4s23s25;s3;s4;s28;s29;s7;s8;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
