<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211853</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="-1.53832"
                        y3="0.33276"
                        z3="0.76685"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.46128"
                        y3="0.43548"
                        z3="-0.61302"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.78512"
                        y3="1.81613"
                        z3="1.45968"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.86262"
                        y3="-0.74799"
                        z3="1.72509"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.94668"
                        y3="-0.53566"
                        z3="-1.90842"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.00212"
                        y3="-1.46936"
                        z3="-0.42913"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.39909"
                        y3="3.6129"
                        z3="0.56058"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.85571"
                        y3="0.05052"
                        z3="-0.49093"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.7933"
                        y3="2.98501"
                        z3="0.60468"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.45436"
                        y3="-1.88955"
                        z3="-0.68667"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.19921"
                        y3="3.64185"
                        z3="-0.85067"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.13588"
                        y3="0.3201"
                        z3="0.02748"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.61842"
                        y3="-3.40531"
                        z3="-0.60523"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.57874"
                        y3="4.29372"
                        z3="-0.86542"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.98803"
                        y3="-0.61639"
                        z3="0.43517"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.36495"
                        y3="-0.73608"
                        z3="-0.07286"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.40045"
                        y3="-1.16199"
                        z3="0.77646"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.6872"
                        y3="-0.43825"
                        z3="-1.41536"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.70023"
                        y3="-1.26214"
                        z3="0.27827"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.93572"
                        y3="-0.93869"
                        z3="-1.06896"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.32677"
                        y3="-1.9413"
                        z3="-1.17013"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.66569"
                        y3="-1.85451"
                        z3="0.56088"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.44044"
                        y3="4.64164"
                        z3="0.97024"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.27448"
                        y3="3.06702"
                        z3="1.25552"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.26996"
                        y3="0.46968"
                        z3="-1.43096"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.32317"
                        y3="0.55829"
                        z3="0.37229"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.51444"
                        y3="3.63617"
                        z3="1.14161"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.20452"
                        y3="2.75251"
                        z3="-0.39576"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.78347"
                        y3="-1.53246"
                        z3="-1.6824"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.12333"
                        y3="-1.4041"
                        z3="0.05175"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.4784"
                        y3="4.18329"
                        z3="-1.53967"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.27511"
                        y3="2.60419"
                        z3="-1.25019"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.35313"
                        y3="1.09403"
                        z3="-0.71395"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.32881"
                        y3="-3.78874"
                        z3="0.38106"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.65839"
                        y3="-3.7022"
                        z3="-0.78028"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.99855"
                        y3="-3.92009"
                        z3="-1.34828"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.28694"
                        y3="3.7595"
                        z3="-0.22084"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.00241"
                        y3="4.30284"
                        z3="-1.87674"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.54114"
                        y3="5.33271"
                        z3="-0.51811"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.72518"
                        y3="-1.37197"
                        z3="1.19513"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.19125"
                        y3="-1.40679"
                        z3="1.81885"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.91388"
                        y3="-0.11917"
                        z3="-2.12552"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.51783"
                        y3="-1.58587"
                        z3="0.91857"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.94008"
                        y3="-1.00142"
                        z3="-1.50426"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
               </bondArray>
               <formula concise="C15H24NO3P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">273.13916099999983</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/C15H24NO3P/c1-3-5-11-18-20(17,19-12-6-4-2)13-9-15-8-7-10-16-14-15/h7-10,13-14H,3-6,11-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,10,11,6,7,19,17,15,20,8,9,12,18,16,5,4,2,3,1/E:(1,2)(3,4)(5,6)(11,12)(18,19)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.2,17.1,20.4/rA:44P4OOO1N2CCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s2s6;s3s7;s6;s7;s1;s10;s11;s12;s15;s16;s5s16;s17;s5s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s19;s20;/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-11899.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=000211853.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000211853</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">31 16 16 16 14 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="44">30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="44">1 0 0 0 2 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="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 1 1 2 3 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 3 4 12 8 9 18 20 8 10 21 22 9 11 23 24 25 26 27 28 13 29 30 14 31 32 15 33 34 35 36 37 38 39 16 40 17 18 19 41 42 20 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.6633 1.6557 1.4803 1.8302 1.4517 1.4482 1.3561 1.3584 1.5282 1.5336 1.1081 1.1143 1.5297 1.5331 1.1081 1.1111 1.1095 1.1052 1.1101 1.1064 1.5268 1.1078 1.1084 1.5259 1.1077 1.1145 1.3302 1.0936 1.0971 1.0956 1.0961 1.0966 1.0965 1.0961 1.4725 1.1034 1.4053 1.4124 1.3956 1.091 1.0973 1.4054 1.0878 1.0964</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">2 2 2 3 3 4 1 1 18 8 8 8 10 10 21 9 9 9 11 11 23 2 2 2 6 6 25 3 3 3 7 7 27 6 6 6 13 13 29 7 7 7 14 14 31 1 1 15 10 10 10 34 34 35 11 11 11 37 37 38 12 12 16 15 15 17 16 16 19 5 5 16 17 17 20 5 5 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 1 1 1 2 3 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">3 4 12 4 12 12 8 9 20 10 21 22 21 22 22 11 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 17 18 18 19 41 41 16 42 42 20 43 43 19 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">102.0703 117.422 99.9554 110.5218 108.1554 117.1832 116.5421 118.4831 118.2191 110.8819 109.7648 110.5347 110.3737 109.9016 105.2419 112.9527 109.6577 109.4402 109.7153 110.3913 104.3298 111.0491 100.7891 110.4943 111.9773 112.6337 109.2843 110.0692 101.0428 111.4901 111.423 113.5128 108.6137 111.3958 110.1168 109.8564 109.6355 109.538 106.1605 111.7028 110.064 109.8143 109.769 109.4339 105.889 117.8435 116.7899 125.3655 111.5034 111.2541 111.6743 107.428 107.2188 107.5318 111.7215 111.2105 111.7684 107.2577 107.3183 107.3136 123.4023 122.7237 113.8723 120.3392 121.61 118.0498 119.4886 120.2745 120.2358 122.8449 116.111 121.042 118.8001 120.7473 120.4526 122.5936 116.0132 121.393</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">3 4 12 2 4 12 2 2 3 3 4 4 1 1 1 1 1 1 20 20 18 18 10 10 10 21 21 21 22 22 22 8 8 8 21 21 21 22 22 22 11 11 11 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 1 1 33 33 12 12 40 40 15 15 18 18 15 15 17 17 16 16 41 41 17 17 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">2 2 2 3 3 3 12 12 12 12 12 12 8 8 8 9 9 9 18 18 20 20 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">8 8 8 9 9 9 15 33 15 33 15 33 6 25 26 7 27 28 16 42 19 44 2 25 26 2 25 26 2 25 26 13 29 30 13 29 30 13 29 30 3 27 28 3 27 28 3 27 28 14 31 32 14 31 32 14 31 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 16 40 16 40 17 18 17 18 19 41 19 41 5 42 5 42 20 43 20 43 5 44 5 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">-87.7574 33.2278 161.0782 -41.626 -167.2814 63.2172 -131.098 49.2548 122.5828 -57.0645 -3.0893 177.2634 -75.9776 165.2357 49.7591 -93.9012 148.2268 32.9914 0.0477 -179.4262 0.3486 -179.7934 -164.4573 -52.6425 71.0075 -42.2471 69.5677 -166.7822 73.4048 -174.7804 -51.1304 -179.0784 59.06 -57.5187 59.0669 -62.7947 -179.3733 -56.572 -178.4336 64.9878 119.2544 -129.4977 -6.4984 -118.0411 -6.7931 116.2061 -4.1632 107.0848 -129.916 179.0698 56.8669 -59.3264 56.3974 -65.8056 178.0011 -58.0401 179.7569 63.5636 59.5582 179.469 -60.3724 -178.3017 -58.391 61.7676 -62.1864 57.7243 177.8829 59.7273 179.5393 -60.5459 -177.9006 -58.0886 61.8262 -62.0959 57.7161 177.6309 -179.7323 -0.2348 -0.1185 179.3791 145.3277 -35.0311 -34.2101 145.4311 -179.6525 -0.0176 0.6937 -179.6714 179.7838 -0.7676 -0.5671 178.8816 -0.332 179.7591 -179.9671 0.1241 -0.2059 179.9437 179.7033 -0.1472</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">232</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 14878 NPrTT= 73644 LenC2= 12666 LenP2D= 38349.</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= 256 RedAO= T EigKep= 1.64D-03 NBF= 256</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</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 18 out of a maximum of 232</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="126">0.00159 0.00231 0.00273 0.00339 0.00379 0.00406 0.00426 0.00510 0.00844 0.01027 0.01699 0.01742 0.01843 0.01957 0.02067 0.02070 0.02091 0.02097 0.02122 0.02205 0.02283 0.03006 0.03343 0.03560 0.03564 0.03643 0.03663 0.04804 0.04838 0.04852 0.04862 0.04982 0.05344 0.05510 0.05519 0.05567 0.05570 0.05605 0.06148 0.08117 0.08188 0.08279 0.08338 0.08954 0.11334 0.11768 0.12038 0.12107 0.12180 0.12227 0.12558 0.13709 0.13925 0.14088 0.15642 0.15899 0.15992 0.15998 0.16001 0.16002 0.16004 0.16009 0.16012 0.16034 0.16133 0.16282 0.17522 0.19899 0.21548 0.21860 0.21912 0.21949 0.22012 0.22289 0.22339 0.22873 0.23191 0.23317 0.23607 0.24019 0.24380 0.25884 0.28058 0.29188 0.29246 0.29703 0.29784 0.30226 0.31358 0.32131 0.32245 0.32578 0.32596 0.32688 0.32777 0.32812 0.32820 0.32831 0.32948 0.33057 0.33103 0.33353 0.34005 0.34014 0.34069 0.34081 0.34097 0.34116 0.34128 0.34245 0.34677 0.34822 0.35090 0.35819 0.37064 0.39111 0.41042 0.41447 0.42845 0.43582 0.45176 0.45790 0.51814 0.52892 0.59491 0.70450</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.24597988D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00130315 0.00000096</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000037 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="222">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="222">3.29222 3.30109 3.00624 3.46064 2.82326 2.81411 2.57094 2.58752 2.89857 2.92502 2.09247 2.09085 2.90070 2.92518 2.09130 2.09401 2.08712 2.09530 2.08829 2.09528 2.91775 2.09686 2.09581 2.91800 2.09553 2.09644 2.57430 2.06878 2.08952 2.08885 2.09038 2.09030 2.08851 2.09001 2.78228 2.08149 2.68810 2.69503 2.66410 2.07182 2.07157 2.67123 2.06775 2.07035 1.80155 2.06389 1.72753 1.91394 1.91376 2.02369 2.06582 2.11223 2.05054 1.94769 1.90075 1.90409 1.91511 1.91971 1.87492 1.94788 1.89923 1.92137 1.91666 1.91371 1.86302 1.94769 1.81080 1.91419 1.94672 1.93791 1.90216 1.94799 1.81837 1.92148 1.92775 1.94968 1.89354 1.95888 1.91346 1.91072 1.91042 1.90863 1.85905 1.96230 1.90760 1.91325 1.91113 1.91001 1.85655 2.08662 2.02710 2.16927 1.93542 1.94371 1.93687 1.88316 1.87940 1.88278 1.93799 1.94375 1.93686 1.88181 1.87840 1.88237 2.21352 2.04673 2.02291 2.08395 2.15672 2.04252 2.08906 2.08979 2.10433 2.16538 2.01099 2.10681 2.07032 2.11434 2.09853 2.14855 2.02093 2.11370 -1.40571 0.71030 2.90946 -0.77961 -2.99426 1.04815 -2.41704 0.70428 1.98826 -1.17361 -0.19036 2.93096 -1.49806 2.68685 0.65688 -1.73406 2.46877 0.44148 0.00066 -3.13812 0.00019 3.14121 -3.06627 -1.04980 1.07549 -0.94945 1.06703 -3.09087 1.09207 3.10854 -1.04936 3.13395 1.00697 -1.02645 1.02550 -1.10148 -3.13491 -1.03344 3.12276 1.08934 -3.04318 -1.02894 1.08032 -0.92533 1.08891 -3.08502 1.11075 3.12499 -1.04894 3.13788 1.01183 -1.01668 1.03018 -1.09588 -3.12438 -1.01164 -3.13769 1.11699 1.04684 -3.13902 -1.04120 -3.10763 -1.01031 1.08751 -1.07713 1.02019 3.11801 1.04823 -3.13757 -1.04025 -3.11090 -1.01352 1.08380 -1.08222 1.01516 3.11248 3.13961 0.00502 0.02005 -3.11454 3.14066 -0.00220 -0.00785 3.13247 3.14093 -0.00039 0.00053 -3.14079 -3.14136 -0.00273 -0.00102 3.13761 0.00024 -3.14110 3.14155 0.00021 -0.00063 3.14157 3.14070 -0.00028</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="222">-0.00011 -0.00006 0.00008 -0.00005 -0.00009 -0.00010 -0.00001 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00005 -0.00008 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00014 0.00006 -0.00018 -0.00004 0.00001 -0.00008 0.00001 0.00009 -0.00007 -0.00001 0.00000 0.00004 -0.00005 0.00006 -0.00001 -0.00005 0.00011 -0.00005 -0.00006 -0.00012 0.00008 0.00002 0.00001 0.00002 -0.00002 -0.00018 0.00015 0.00007 0.00004 -0.00003 -0.00004 0.00002 -0.00004 0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00006 -0.00003 -0.00001 0.00000 0.00000 -0.00012 0.00008 0.00004 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00012 -0.00008 -0.00004 -0.00007 0.00009 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00098 0.00107 0.00113 0.00007 0.00002 0.00015 0.00069 0.00098 0.00069 0.00098 0.00078 0.00108 -0.00041 -0.00041 -0.00045 -0.00132 -0.00136 -0.00143 0.00009 0.00000 -0.00006 0.00013 0.00027 0.00030 0.00030 0.00028 0.00031 0.00031 0.00017 0.00021 0.00021 0.00041 0.00042 0.00043 0.00045 0.00046 0.00046 0.00048 0.00049 0.00050 0.00024 0.00035 0.00030 0.00041 0.00051 0.00047 0.00030 0.00041 0.00036 0.00067 0.00065 0.00064 0.00058 0.00056 0.00055 0.00061 0.00059 0.00058 0.00004 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00021 0.00022 0.00022 0.00026 0.00028 0.00027 0.00025 0.00027 0.00026 0.00031 0.00017 -0.00002 -0.00015 0.00011 0.00021 0.00025 0.00034 0.00009 0.00009 0.00000 0.00000 -0.00015 -0.00006 -0.00006 0.00003 0.00002 0.00000 0.00003 0.00000 0.00001 -0.00019 0.00003 -0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="222">3.29211 3.30103 3.00631 3.46059 2.82317 2.81402 2.57093 2.58754 2.89858 2.92498 2.09248 2.09086 2.90075 2.92510 2.09130 2.09403 2.08713 2.09530 2.08830 2.09528 2.91774 2.09686 2.09581 2.91802 2.09552 2.09646 2.57432 2.06879 2.08951 2.08885 2.09038 2.09030 2.08851 2.09001 2.78222 2.08150 2.68812 2.69503 2.66409 2.07182 2.07157 2.67122 2.06775 2.07034 1.80155 2.06390 1.72766 1.91401 1.91357 2.02365 2.06583 2.11215 2.05055 1.94778 1.90068 1.90408 1.91512 1.91975 1.87487 1.94793 1.89922 1.92132 1.91677 1.91366 1.86296 1.94757 1.81088 1.91422 1.94673 1.93794 1.90215 1.94781 1.81852 1.92155 1.92778 1.94965 1.89350 1.95890 1.91342 1.91076 1.91042 1.90861 1.85904 1.96229 1.90765 1.91322 1.91111 1.91001 1.85655 2.08651 2.02718 2.16931 1.93541 1.94370 1.93689 1.88316 1.87940 1.88277 1.93798 1.94376 1.93686 1.88183 1.87840 1.88236 2.21364 2.04665 2.02288 2.08388 2.15681 2.04250 2.08908 2.08978 2.10433 2.16538 2.01097 2.10682 2.07031 2.11433 2.09854 2.14855 2.02091 2.11372 -1.40473 0.71136 2.91060 -0.77954 -2.99425 1.04830 -2.41635 0.70526 1.98894 -1.17263 -0.18957 2.93204 -1.49847 2.68643 0.65643 -1.73538 2.46741 0.44005 0.00075 -3.13812 0.00014 3.14134 -3.06600 -1.04949 1.07579 -0.94917 1.06734 -3.09056 1.09225 3.10875 -1.04915 3.13437 1.00740 -1.02602 1.02594 -1.10103 -3.13445 -1.03296 3.12326 1.08983 -3.04294 -1.02859 1.08062 -0.92492 1.08942 -3.08455 1.11105 3.12540 -1.04858 3.13855 1.01248 -1.01604 1.03076 -1.09532 -3.12383 -1.01103 -3.13710 1.11757 1.04688 -3.13899 -1.04117 -3.10762 -1.01031 1.08751 -1.07714 1.02017 3.11799 1.04844 -3.13734 -1.04003 -3.11064 -1.01324 1.08407 -1.08197 1.01543 3.11274 3.13992 0.00519 0.02003 -3.11469 3.14078 -0.00199 -0.00760 3.13281 3.14102 -0.00030 0.00053 -3.14079 -3.14152 -0.00280 -0.00108 3.13764 0.00026 -3.14110 3.14158 0.00022 -0.00063 3.14138 3.14073 -0.00045</array>
                     </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">0.000069 0.000009 0.003855 0.001303</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">-6.425032e-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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 1 1 2 3 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 3 4 12 8 9 18 20 8 10 21 22 9 11 23 24 25 26 27 28 13 29 30 14 31 32 15 33 34 35 36 37 38 39 16 40 17 18 19 41 42 20 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.7422 1.7469 1.5908 1.8313 1.494 1.4892 1.3605 1.3693 1.5339 1.5479 1.1073 1.1064 1.535 1.5479 1.1067 1.1081 1.1045 1.1088 1.1051 1.1088 1.544 1.1096 1.1091 1.5441 1.1089 1.1094 1.3623 1.0948 1.1057 1.1054 1.1062 1.1061 1.1052 1.106 1.4723 1.1015 1.4225 1.4261 1.4098 1.0964 1.0962 1.4136 1.0942 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">2 2 2 3 3 4 1 1 18 8 8 8 10 10 21 9 9 9 11 11 23 2 2 2 6 6 25 3 3 3 7 7 27 6 6 6 13 13 29 7 7 7 14 14 31 1 1 15 10 10 10 34 34 35 11 11 11 37 37 38 12 12 16 15 15 17 16 16 19 5 5 16 17 17 20 5 5 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 1 1 1 2 3 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">3 4 12 4 12 12 8 9 20 10 21 22 21 22 22 11 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 17 18 18 19 41 41 16 42 42 20 43 43 19 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">103.221 118.2523 98.9801 109.6609 109.6503 115.9488 118.3627 121.0219 117.4875 111.5945 108.9052 109.0963 109.728 109.9915 107.4248 111.6051 108.8178 110.0866 109.8166 109.6473 106.7432 111.5944 103.7512 109.6752 111.5388 111.0341 108.986 111.6117 104.1848 110.0926 110.4519 111.7083 108.4918 112.2355 109.6331 109.476 109.459 109.3562 106.5158 112.4317 109.2973 109.6211 109.4995 109.4354 106.3724 119.5548 116.1441 124.2899 110.8911 111.3662 110.9744 107.8971 107.6818 107.8754 111.0384 111.3688 110.9741 107.8201 107.6246 107.8516 126.8256 117.269 115.9043 119.4013 123.5711 117.0276 119.6942 119.7364 120.5694 124.0671 115.2213 120.7114 118.6207 121.1425 120.2369 123.103 115.7909 121.1062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">3 4 12 2 4 12 2 2 3 3 4 4 1 1 1 1 1 1 20 20 18 18 10 10 10 21 21 21 22 22 22 8 8 8 21 21 21 22 22 22 11 11 11 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 1 1 33 33 12 12 40 40 15 15 18 18 15 15 17 17 16 16 41 41 17 17 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">2 2 2 3 3 3 12 12 12 12 12 12 8 8 8 9 9 9 18 18 20 20 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">8 8 8 9 9 9 15 33 15 33 15 33 6 25 26 7 27 28 16 42 19 44 2 25 26 2 25 26 2 25 26 13 29 30 13 29 30 13 29 30 3 27 28 3 27 28 3 27 28 14 31 32 14 31 32 14 31 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 16 40 16 40 17 18 17 18 19 41 19 41 5 42 5 42 20 43 20 43 5 44 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">-80.5415 40.697 166.7 -44.6684 -171.5586 60.0546 -138.486 40.3523 113.9186 -67.2431 -10.9066 167.9317 -85.8325 153.945 37.6362 -99.3543 141.45 25.2948 0.0378 -179.8009 0.0112 179.978 -175.6842 -60.1488 61.6211 -54.3992 61.1361 -177.094 62.5711 178.1065 -60.1236 179.5623 57.6954 -58.8114 58.7566 -63.1104 -179.6172 -59.2119 178.9212 62.4144 -174.3613 -58.9539 61.8976 -53.0173 62.39 -176.7584 63.6414 179.0488 -60.0997 179.7875 57.9734 -58.2515 59.025 -62.7891 -179.014 -57.9624 -179.7765 63.9985 59.9797 -179.8528 -59.6565 -178.0541 -57.8866 62.3097 -61.715 58.4525 178.6488 60.0594 -179.7695 -59.6018 -178.2415 -58.0704 62.0973 -62.0069 58.1642 178.3319 179.8865 0.2878 1.1488 -178.45 179.9468 -0.1262 -0.4497 179.4773 179.9618 -0.0223 0.0301 -179.954 -179.9869 -0.1566 -0.0583 179.772 0.0136 -179.9717 179.9975 0.0123 -0.0363 179.9986 179.9491</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="-1.538322"
                                 y3="0.332764"
                                 z3="0.766853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.461284"
                                 y3="0.435483"
                                 z3="-0.61302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.785121"
                                 y3="1.816134"
                                 z3="1.459684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.862617"
                                 y3="-0.747994"
                                 z3="1.725092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.946682"
                                 y3="-0.53566"
                                 z3="-1.90842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.002123"
                                 y3="-1.469358"
                                 z3="-0.429134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.399088"
                                 y3="3.612897"
                                 z3="0.56058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.855712"
                                 y3="0.050515"
                                 z3="-0.490928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.793302"
                                 y3="2.985011"
                                 z3="0.604677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.454364"
                                 y3="-1.88955"
                                 z3="-0.686674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.19921"
                                 y3="3.641854"
                                 z3="-0.850673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.135881"
                                 y3="0.320104"
                                 z3="0.027477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.618422"
                                 y3="-3.405312"
                                 z3="-0.605225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.578742"
                                 y3="4.29372"
                                 z3="-0.865422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.988026"
                                 y3="-0.616391"
                                 z3="0.43517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.364953"
                                 y3="-0.736083"
                                 z3="-0.072859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.400448"
                                 y3="-1.161993"
                                 z3="0.776461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.687199"
                                 y3="-0.438251"
                                 z3="-1.415358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.700225"
                                 y3="-1.262136"
                                 z3="0.278266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.935717"
                                 y3="-0.938687"
                                 z3="-1.068964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.326772"
                                 y3="-1.941304"
                                 z3="-1.170131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.665691"
                                 y3="-1.854513"
                                 z3="0.560875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.440441"
                                 y3="4.641642"
                                 z3="0.970243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.27448"
                                 y3="3.067018"
                                 z3="1.255519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.269964"
                                 y3="0.469677"
                                 z3="-1.430955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.323168"
                                 y3="0.558289"
                                 z3="0.372289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.514442"
                                 y3="3.636166"
                                 z3="1.141606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.204517"
                                 y3="2.752506"
                                 z3="-0.395757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.783469"
                                 y3="-1.532457"
                                 z3="-1.682395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.123332"
                                 y3="-1.4041"
                                 z3="0.051749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.4784"
                                 y3="4.183289"
                                 z3="-1.539672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.275111"
                                 y3="2.604193"
                                 z3="-1.250193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.353125"
                                 y3="1.094029"
                                 z3="-0.713952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.328813"
                                 y3="-3.788736"
                                 z3="0.381055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.658386"
                                 y3="-3.702203"
                                 z3="-0.780279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.998551"
                                 y3="-3.920089"
                                 z3="-1.348284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.286944"
                                 y3="3.759499"
                                 z3="-0.220836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.002413"
                                 y3="4.302844"
                                 z3="-1.876742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.541137"
                                 y3="5.332709"
                                 z3="-0.518106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.725182"
                                 y3="-1.371973"
                                 z3="1.195132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.191252"
                                 y3="-1.406794"
                                 z3="1.818851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.913875"
                                 y3="-0.119173"
                                 z3="-2.125519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.517826"
                                 y3="-1.585866"
                                 z3="0.918569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.940076"
                                 y3="-1.001424"
                                 z3="-1.504255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                        </bondArray>
                        <formula concise="C15H24NO3P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">273.13916099999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24NO3P/c1-3-5-11-18-20(17,19-12-6-4-2)13-9-15-8-7-10-16-14-15/h7-10,13-14H,3-6,11-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,10,11,6,7,19,17,15,20,8,9,12,18,16,5,4,2,3,1/E:(1,2)(3,4)(5,6)(11,12)(18,19)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.2,17.1,20.4/rA:44P4OOO1N2CCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s2s6;s3s7;s6;s7;s1;s10;s11;s12;s15;s16;s5s16;s17;s5s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 1.663268 0.000000 1.655691 2.580600 0.000000 1.480347 2.688083 2.578992 0.000000 6.164131 6.609327 7.051853 6.855323 0.000000 3.278467 2.456912 4.390580 3.120664 8.139016 0.000000 3.478459 3.965596 2.440867 4.745037 6.495553 6.307988 0.000000 2.651787 1.451736 3.348081 3.085578 7.951744 1.528159 5.073902 0.000000 2.669406 2.903288 1.448232 3.898136 7.187364 5.078293 1.529712 3.750354 0.000000 4.731470 3.790743 5.639352 4.474417 9.576291 1.533588 7.575512 2.521479 6.231557 0.000000 4.072528 4.173191 3.550855 5.491490 5.710867 6.629735 1.533113 5.428584 2.553349 7.911146 0.000000 1.830244 2.677464 2.824814 2.831382 4.359155 4.531418 3.378295 4.034134 3.340155 6.053381 3.436449 0.000000 5.701143 4.971849 6.798643 5.157304 10.070970 2.528112 8.823594 3.881102 7.545305 1.526789 9.141534 6.884115 0.000000 5.298073 5.592093 4.781226 6.631183 5.478859 8.034268 2.531563 6.904949 3.904432 9.366395 1.525862 4.320734 10.542389 0.000000 2.719070 3.755380 3.828466 3.131674 3.775259 5.135773 4.452717 4.976366 4.553528 6.662121 4.517552 1.330183 7.246079 5.113675 0.000000 4.133171 4.995689 5.107408 4.594031 2.431321 6.419056 5.191801 6.284122 5.621092 7.927734 4.945884 2.468676 8.434600 5.152204 1.472531 0.000000 5.160023 6.232374 6.018817 5.363874 2.810561 7.506397 6.105952 7.465140 6.648473 9.004321 5.997703 3.662647 9.395826 5.981571 2.496786 1.405345 0.000000 4.817835 5.283373 5.774925 5.537074 1.356059 6.839799 5.462719 6.625945 5.989504 8.301945 4.812091 3.027557 8.856811 4.891079 2.518606 1.412392 2.415905 0.000000 6.457700 7.413738 7.275384 6.740070 2.424292 8.733511 7.060357 8.690154 7.765996 10.219610 6.751500 4.837315 10.575833 6.474505 3.771210 2.419404 1.395581 2.756705 0.000000 6.848357 7.537364 7.691083 7.352582 1.358421 8.976412 7.199477 8.865770 7.967194 10.440501 6.592686 5.081846 10.848463 6.220032 4.236810 2.764435 2.410915 2.329433 1.405384 0.000000 3.481644 2.590089 4.838487 3.456885 7.444732 1.108110 6.512745 2.169893 5.456194 2.182443 6.611071 4.305601 2.777426 7.939297 4.790602 5.920498 7.046420 6.203801 8.184852 8.323713 0.000000 3.058154 2.841251 4.221143 2.414718 8.110796 1.114293 6.368930 2.184383 5.189292 2.181045 6.865856 4.411964 2.752803 8.206045 4.817243 6.166131 7.103266 6.802243 8.391623 8.802234 1.766007 0.000000 4.451195 4.927708 3.167209 5.624994 7.371432 7.210281 1.108084 5.905721 2.169861 8.398885 2.173583 4.460566 9.697786 2.750966 5.474827 6.154529 6.962195 6.424838 7.858745 8.012585 7.499819 7.264286 0.000000 3.316804 4.230936 2.418336 4.397954 6.039443 6.458026 1.111134 5.404429 2.169342 7.820443 2.184524 3.012114 8.948727 2.775660 3.840524 4.538529 5.280692 5.024113 6.267680 6.570847 6.628430 6.342629 1.752694 0.000000 3.508700 1.985324 4.042671 4.151948 8.291679 2.198918 5.369332 1.109483 4.074869 2.742756 5.511166 4.643368 4.185177 7.010741 5.684050 6.878983 8.146794 7.016174 9.294348 9.319822 2.602013 3.119999 6.151121 5.883476 0.000000 2.821686 2.110101 3.034186 3.096896 8.648050 2.203792 4.976393 1.105212 3.513290 2.897054 5.608557 4.478699 4.282914 7.093512 5.439909 6.826750 7.923192 7.303014 9.205673 9.489210 3.101585 2.507878 5.666294 5.311514 1.806204 0.000000 3.464926 3.650467 1.986353 4.470592 8.273628 5.544979 2.193822 4.161858 1.110107 6.520681 3.366469 4.388822 7.891041 4.605941 5.554329 6.663331 7.625063 7.084914 8.762998 9.017803 6.091977 5.640051 2.311239 2.848682 4.441461 3.651940 0.000000 2.765977 2.341309 2.120223 4.107115 7.137047 4.588751 2.216851 3.168005 1.106356 5.674048 2.603035 3.401936 7.043958 4.112052 4.715107 5.758001 6.936356 5.928693 8.015430 8.066043 4.887838 4.926946 2.923483 2.995172 3.247925 3.145340 1.800109 0.000000 5.243962 4.006652 6.088720 5.253516 9.783687 2.178953 7.777992 2.764352 6.446677 1.107829 7.953471 6.433844 2.166823 9.424115 7.153768 8.343956 9.514597 8.545222 10.668885 10.753130 2.542623 3.101768 8.585100 8.153849 2.522392 3.274969 6.736185 5.729332 0.000000 4.954835 4.151696 5.583213 4.624310 10.295709 2.176013 7.628639 2.748182 6.190249 1.108354 8.139444 6.492397 2.165964 9.624360 7.165118 8.515442 9.554382 8.983915 10.826858 11.125429 3.098762 2.549918 8.348046 7.897592 3.023975 2.682221 6.294137 5.730161 1.771789 0.000000 4.611945 4.340111 4.038202 6.073903 6.479645 6.752950 2.177773 5.439294 2.786229 7.897290 1.107712 4.213964 9.213028 2.167635 5.393267 5.868255 6.998712 5.603133 7.731475 7.467856 6.764645 7.143261 2.551706 3.102577 5.308360 5.619472 3.410874 2.516975 7.799608 8.100419 0.000000 3.537853 3.549246 3.494142 4.965819 4.875692 5.963446 2.179662 4.915430 2.804264 7.303298 1.114503 2.620856 8.441793 2.168410 3.704168 4.112298 5.297095 3.886118 6.071764 5.857140 5.800131 6.220124 3.097345 2.548097 5.024594 5.287943 3.816710 2.626902 7.348814 7.661693 1.773449 0.000000 2.519897 2.892191 3.133405 3.775115 4.122656 5.061646 2.921464 4.342001 3.149880 6.529121 2.556129 1.093559 7.477651 3.429738 2.156181 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9.972721 9.132596 4.450586 4.844831 8.334707 7.296400 2.535451 3.091185 9.280794 8.389719 7.360991 1.765486 1.767811 0.000000 5.229790 5.809351 4.814824 6.428296 4.904188 8.181485 2.801227 7.180650 4.234349 9.594614 2.183843 4.064255 10.676005 1.096555 4.611501 4.498693 5.143498 4.382715 5.593733 5.459695 8.056930 8.219615 3.104106 2.590206 7.435076 7.368387 4.992471 4.606284 9.760764 9.872679 3.092904 2.538066 3.329797 10.739547 11.662285 10.645452 0.000000 5.940281 6.039707 5.626800 7.309079 5.214624 8.453895 3.490526 7.370238 4.722454 9.765528 2.177445 4.792933 10.913732 1.096517 5.529267 5.364347 6.233653 4.812462 6.549141 6.060563 8.239472 8.716790 3.766649 3.784716 7.364415 7.687185 5.473286 4.721771 9.731828 10.115138 2.506460 2.502309 3.790610 11.149807 11.844511 10.812465 1.765844 0.000000 6.011126 6.325441 5.228953 7.320685 6.492871 8.775179 2.808165 7.551708 4.229753 10.056166 2.184115 5.234369 11.296897 1.096148 6.050327 6.140615 6.878524 5.951680 7.355680 7.152414 8.776841 8.940437 2.572821 3.143807 7.632252 7.614326 4.699002 4.549982 10.106232 10.220245 2.538364 3.095735 4.406375 11.454495 12.203710 11.360941 1.766235 1.766151 0.000000 2.865833 4.085325 4.066403 2.714205 4.550771 4.999514 5.149327 5.084374 5.067022 6.480422 5.440627 2.138649 6.900512 6.088885 1.103419 2.168180 2.715958 3.396470 4.080891 4.800258 4.726197 4.462611 6.129667 4.462221 5.936286 5.467067 5.964854 5.303338 7.118178 6.943378 6.307828 4.689571 3.140731 6.569195 7.990576 6.761877 5.547618 6.578091 6.968050 0.000000 5.147974 6.423328 5.939744 5.097490 3.901551 7.536710 6.298499 7.557680 6.753366 9.014288 6.447288 3.940367 9.353105 6.503950 2.719102 2.170528 1.090994 3.413540 2.161325 3.406135 7.190574 6.985744 7.105836 5.370279 8.351774 7.900671 7.644936 7.163699 9.634321 9.480724 7.482984 5.831889 4.552381 8.962835 10.442210 9.133470 5.627493 6.904398 7.321554 2.543961 0.000000 4.526337 4.662329 5.502878 5.429964 2.086360 6.300774 5.147162 5.999068 5.552755 7.713330 4.325579 2.826591 8.357362 4.601498 2.767951 2.190311 3.423282 1.097347 3.853348 3.304458 5.630036 6.431149 6.147512 4.926545 6.250522 6.752681 6.662332 5.310346 7.838548 8.425451 4.957557 3.296736 2.429058 8.497360 9.387834 7.926707 4.337176 4.429894 5.696115 3.742890 4.341395 0.000000 7.313917 8.372444 8.074617 7.471509 3.400484 9.615576 7.884489 9.619129 8.628096 11.093150 7.664656 5.778590 11.386323 7.298530 4.657536 3.412575 2.164059 3.844045 1.087778 2.169788 9.094829 9.194406 8.618902 7.018229 10.273575 10.086674 9.583146 8.954524 11.596859 11.674801 8.676452 7.053097 6.043269 11.081116 12.474979 11.008243 6.348997 7.405997 8.108315 4.805380 2.501104 4.940255 0.000000 7.928709 8.569822 8.740837 8.448368 2.086601 10.011102 8.108052 9.904083 8.952340 11.458205 7.412472 6.146651 11.840009 6.889695 5.332206 3.860156 3.417186 3.302465 2.186912 1.096427 9.320380 9.862215 8.870081 7.501170 10.315737 10.549327 9.999335 9.036324 11.736918 12.170009 8.251020 6.719885 6.019097 11.760585 12.905022 11.322389 6.136687 6.616585 7.774599 5.883801 4.331673 4.168289 2.527834 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3592416 0.1615544 0.1261221</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-9.95159 -9.95150 -9.94788 -9.94704 -9.93883 -9.93854 -9.93424 -9.92761 -9.92421 -9.90204 -9.89865 -9.88992 -9.88441 -9.88397 -9.87472 -6.46110 -4.67785 -4.67705 -4.67450 -0.99935 -0.94578 -0.91191 -0.88118 -0.77429 -0.73637 -0.73180 -0.72138 -0.69930 -0.66815 -0.65662 -0.61377 -0.59108 -0.58328 -0.57878 -0.54149 -0.53590 -0.52230 -0.50776 -0.48703 -0.46786 -0.46436 -0.45183 -0.43800 -0.42700 -0.41544 -0.40949 -0.40391 -0.40057 -0.39399 -0.38747 -0.37782 -0.37155 -0.36650 -0.35908 -0.35105 -0.34411 -0.33991 -0.33417 -0.32535 -0.31831 -0.31353 -0.30838 -0.30193 -0.29914 -0.29353 -0.29049 -0.27974 -0.27690 -0.26913 -0.25178 -0.24758 -0.24450 -0.23648 -0.23365 -0.20874</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="176">-0.09167 -0.07056 -0.02703 0.01338 0.04587 0.05351 0.06720 0.07224 0.08299 0.08578 0.09045 0.09504 0.10419 0.10504 0.11302 0.11823 0.12383 0.12464 0.12999 0.13353 0.13921 0.14383 0.14858 0.15086 0.15557 0.16166 0.16658 0.16991 0.17352 0.17830 0.18391 0.18629 0.18908 0.19534 0.20340 0.20865 0.21435 0.21611 0.22452 0.22969 0.23191 0.23709 0.24750 0.25515 0.25699 0.26617 0.26984 0.27370 0.27727 0.27985 0.28601 0.28698 0.29391 0.30475 0.31386 0.31789 0.32272 0.32436 0.33314 0.34102 0.34387 0.34582 0.35197 0.35336 0.36517 0.37122 0.37791 0.38162 0.38515 0.38838 0.40299 0.40781 0.41389 0.41470 0.42518 0.42828 0.43551 0.44459 0.44742 0.45439 0.46675 0.48312 0.48608 0.49654 0.50131 0.51950 0.52661 0.55245 0.56021 0.57585 0.59811 0.60452 0.60958 0.62335 0.63550 0.64011 0.65541 0.68248 0.68854 0.72229 0.75385 0.76862 0.79610 0.80170 0.82280 0.84086 0.85744 0.86093 0.86804 0.88540 0.89479 0.91411 0.92065 0.92774 0.93636 0.94823 0.96066 0.96784 0.98890 0.99361 1.00266 1.01082 1.02395 1.03368 1.04706 1.05865 1.07040 1.07934 1.09230 1.09842 1.11795 1.12001 1.12966 1.13904 1.14824 1.17424 1.19094 1.21046 1.22816 1.25482 1.26868 1.27707 1.29936 1.33410 1.34505 1.40058 1.42569 1.47313 1.48358 1.60696 1.62174 1.76194 4.69481 4.78315 4.83883 6.34404 22.31310 22.45982 22.46970 22.48256 22.52895 22.57275 22.57724 22.58023 22.62567 22.64629 22.64984 22.67129 22.67860 22.71711 22.74275 31.50863 41.48514 41.54803 41.58455 166.73696</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="256">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                             rows="256">0.74220 1.22736 0.95338 1.02673 1.02746 0.22322 1.83273 1.83193 1.83092 0.16396 0.16463 0.16538 0.61359 0.58681 0.57152 0.34623 0.16638 0.20019 1.13231 0.85946 0.92722 0.94992 1.01737 1.28859 1.14756 0.26991 0.51631 0.41819 1.13231 0.85943 0.93024 0.94473 1.30445 0.99148 1.15788 0.51129 0.22869 0.41935 1.13250 0.85916 0.95237 1.00530 1.18583 1.10229 1.11699 0.47480 0.39757 0.40921 1.15977 0.83034 0.89195 0.73203 0.93735 0.83295 1.15341 -0.10425 0.26901 0.28944 1.17426 0.81424 0.72590 0.60983 0.88417 0.84983 0.94148 0.09914 0.04612 0.19790 1.17428 0.81423 0.72725 0.60685 0.86434 0.92299 0.88588 0.07219 0.19285 0.10068 1.17443 0.81413 0.74805 0.61427 0.68522 0.92130 0.97665 0.05113 0.10321 0.22015 1.17439 0.81410 0.74587 0.63422 0.93457 0.75983 0.90038 0.12280 0.06898 0.17734 1.17428 0.81430 0.72393 0.60436 0.87333 0.87309 0.91654 0.11479 0.07500 0.18601 1.17429 0.81426 0.72619 0.60604 0.88141 0.90311 0.87399 0.10396 0.17015 0.11962 1.17431 0.81394 0.74097 0.66299 0.88947 0.90535 0.86046 0.12610 0.17787 0.21150 1.17423 0.81435 0.72665 0.67453 0.92394 0.86984 0.92542 0.22674 0.12887 0.23463 1.17422 0.81435 0.72597 0.67611 0.88107 0.91419 0.92709 0.13983 0.20580 0.23111 1.17441 0.81392 0.75743 0.54180 0.89513 0.87096 0.84198 -0.00114 0.11873 0.18991 1.17434 0.81394 0.76057 0.39204 0.91285 0.78880 0.91629 -0.17166 0.18273 -0.18262 1.17439 0.81404 0.75843 0.52306 0.92495 0.75786 0.93685 0.00821 0.21512 0.19728 1.17440 0.81403 0.76332 0.54512 0.89645 0.76870 0.92518 0.18873 0.21565 0.17860 1.17438 0.81412 0.75786 0.50060 0.93514 0.77264 0.91897 0.07137 0.22924 0.01033 1.17443 0.81418 0.76962 0.49931 0.92580 0.76099 0.89782 0.13676 0.21064 0.15239 0.51052 0.28537 0.50487 0.23956 0.51321 0.26725 0.50702 0.25687 0.51387 0.27017 0.51548 0.26502 0.51426 0.26095 0.51203 0.24911 0.51475 0.29163 0.51404 0.28878 0.51465 0.26980 0.52078 0.29454 0.50981 0.24794 0.51377 0.26534 0.51547 0.26647 0.51465 0.27152 0.51355 0.26900 0.51420 0.26201 0.51406 0.27141 0.50662 0.22149 0.51646 0.22726 0.51594 0.22134 0.51617 0.24513 0.51557 0.23761</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7683 1.6668 -0.6264</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9393</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.4907 -120.8168 -141.7202</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.2916 17.3010 -1.8812</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.5185 5.1924 -15.7110 -7.2916 17.3010 -1.8812</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">155.5944 -56.5665 35.9556 39.6360 -57.4301 36.4867 47.8816 -33.6585 13.7005 -12.9245</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7162.3170 -3336.7806 -939.4125 -511.8847 322.7278 -383.9178 -39.0828 294.2621 -73.8564 -1867.8359 -1557.3459 -721.9163 -36.7962 69.5093 -119.2673</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="-1.360501"
                                 y3="0.145419"
                                 z3="0.629896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.312206"
                                 y3="-0.015061"
                                 z3="-0.820503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.623295"
                                 y3="1.807663"
                                 z3="1.098305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.688183"
                                 y3="-0.81427"
                                 z3="1.855607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.456114"
                                 y3="-0.726564"
                                 z3="-1.52449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.11745"
                                 y3="-1.723124"
                                 z3="-0.51204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.219119"
                                 y3="3.628753"
                                 z3="0.113662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.783406"
                                 y3="-0.235899"
                                 z3="-0.683215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.572817"
                                 y3="2.905385"
                                 z3="0.093283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.646162"
                                 y3="-1.963312"
                                 z3="-0.477494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.2145"
                                 y3="4.856133"
                                 z3="-0.829536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.308647"
                                 y3="-0.031509"
                                 z3="-0.102416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.999311"
                                 y3="-3.457733"
                                 z3="-0.316396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.13772"
                                 y3="5.60164"
                                 z3="-0.819785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.249362"
                                 y3="-0.777224"
                                 z3="0.541576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.631436"
                                 y3="-1.027276"
                                 z3="0.099905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.485343"
                                 y3="-1.834836"
                                 z3="0.901245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.181038"
                                 y3="-0.50184"
                                 z3="-1.106642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.809598"
                                 y3="-2.078935"
                                 z3="0.483816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.252916"
                                 y3="-1.507526"
                                 z3="-0.730718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.668816"
                                 y3="-2.290409"
                                 z3="-1.350492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.65526"
                                 y3="-2.092659"
                                 z3="0.422846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.002188"
                                 y3="3.95108"
                                 z3="1.149884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.589908"
                                 y3="2.930575"
                                 z3="-0.179457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.198315"
                                 y3="0.1672"
                                 z3="-1.624057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.172582"
                                 y3="0.359832"
                                 z3="0.16711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.382156"
                                 y3="3.591914"
                                 z3="0.401239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.81148"
                                 y3="2.510152"
                                 z3="-0.914789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.106004"
                                 y3="-1.573141"
                                 z3="-1.408914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.092053"
                                 y3="-1.387959"
                                 z3="0.359257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.023306"
                                 y3="5.552548"
                                 z3="-0.528675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.449792"
                                 y3="4.531855"
                                 z3="-1.86405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.470077"
                                 y3="0.47017"
                                 z3="-1.061968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.581141"
                                 y3="-3.862582"
                                 z3="0.623743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.093529"
                                 y3="-3.613048"
                                 z3="-0.296096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.587131"
                                 y3="-4.054288"
                                 z3="-1.151782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.959646"
                                 y3="4.937582"
                                 z3="-1.146911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.120281"
                                 y3="6.4762"
                                 z3="-1.495278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.383306"
                                 y3="5.962878"
                                 z3="0.196285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.953885"
                                 y3="-1.252637"
                                 z3="1.49022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.108176"
                                 y3="-2.262222"
                                 z3="1.837774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.575236"
                                 y3="0.124893"
                                 z3="-1.771418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.486529"
                                 y3="-2.696867"
                                 z3="1.081489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.273691"
                                 y3="-1.670656"
                                 z3="-1.093625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                        </bondArray>
                        <formula concise="C15H24NO3P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">273.13916099999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24NO3P/c1-3-5-11-18-20(17,19-12-6-4-2)13-9-15-8-7-10-16-14-15/h7-10,13-14H,3-6,11-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,10,11,6,7,19,17,15,20,8,9,12,18,16,5,4,2,3,1/E:(1,2)(3,4)(5,6)(11,12)(18,19)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.2,17.1,20.4/rA:44P4OOO1N2CCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s2s6;s3s7;s6;s7;s1;s10;s11;s12;s15;s16;s5s16;s17;s5s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 1.742169 0.000000 1.746861 2.734730 0.000000 1.590831 2.861766 2.729880 0.000000 6.263764 6.841929 7.089469 7.013211 0.000000 3.520829 2.504303 4.613076 3.511852 8.690465 0.000000 3.701738 4.304771 2.501520 4.993293 6.596220 6.650645 0.000000 2.782110 1.494003 3.466416 3.342169 8.296878 1.533859 5.317395 0.000000 2.819653 3.148127 1.489165 4.117636 7.221928 5.316452 1.534984 3.918842 0.000000 4.903055 3.876674 5.734706 4.735954 10.231409 1.547851 7.814951 2.548752 6.373550 0.000000 5.063012 5.303677 3.872267 6.444781 7.311915 7.656399 1.547936 6.219911 2.549910 8.725349 0.000000 1.831294 2.717497 2.925181 2.904117 4.439243 4.756015 3.704422 4.138115 3.493358 6.271546 4.969048 0.000000 5.949515 5.069602 6.991087 5.503755 10.873577 2.566817 9.154991 3.927468 7.762149 1.544008 10.141387 7.181583 0.000000 6.173575 6.591610 5.069175 7.503822 7.180148 9.020182 2.569945 7.636295 3.930712 10.166942 1.544141 5.738846 11.543953 0.000000 2.769558 3.888562 3.904324 3.218263 3.815030 5.550450 4.663923 5.207869 4.661252 7.070612 5.979762 1.362263 7.775892 6.523471 0.000000 4.194242 5.129457 5.209263 4.667651 2.461409 6.812205 5.459346 6.510741 5.756875 8.350340 6.601342 2.535318 8.976092 6.857080 1.472321 0.000000 5.241874 6.315661 6.277325 5.358893 2.838107 7.733842 6.647866 7.609325 6.979074 9.235898 7.839229 3.788235 9.699232 7.985892 2.499503 1.422483 0.000000 4.905108 5.522188 5.768640 5.708050 1.360484 7.423814 5.487440 6.982370 5.970606 8.969458 6.349357 3.079012 9.676807 6.442818 2.554179 1.426149 2.429216 0.000000 6.560427 7.528673 7.540911 6.760351 2.446865 8.989467 7.615950 8.865577 8.107476 10.500495 8.663811 4.979376 10.925838 8.612392 3.791183 2.449033 1.409781 2.769295 0.000000 6.951315 7.711458 7.849718 7.439659 1.369258 9.375396 7.552317 9.125481 8.169663 10.911542 8.390385 5.197998 11.427492 8.214805 4.263862 2.791546 2.427910 2.333538 1.413553 0.000000 3.896603 2.701571 5.193742 4.047341 8.275891 1.107288 7.005757 2.163192 5.785669 2.186095 7.954669 4.741364 2.804141 9.255748 5.482529 6.587286 7.513978 7.083710 8.677149 8.977434 0.000000 3.212130 2.768777 4.449453 2.748904 8.452971 1.106430 6.681109 2.165029 5.424538 2.188843 7.854489 4.498532 2.811491 9.149810 5.079348 6.384503 7.161253 7.183663 8.465089 9.001593 1.784382 0.000000 4.074121 4.994886 2.687915 5.103840 6.993503 7.203746 1.106666 5.932003 2.162581 8.335637 2.186847 4.186394 9.643961 2.811286 4.928822 5.729090 6.760291 5.920586 7.743256 7.806995 7.658474 7.099317 0.000000 3.495174 4.184492 2.791393 4.832705 5.489201 6.627725 1.108104 5.422748 2.180000 7.932687 2.185738 2.976404 9.178618 2.800841 3.834389 4.462114 5.679842 4.399443 6.583381 6.460981 6.838620 6.604324 1.777401 0.000000 3.624082 2.058234 4.090612 4.401376 8.701027 2.194640 5.553019 1.104455 4.164151 2.819565 6.203882 4.761048 4.253669 7.658542 5.937936 7.144530 8.332100 7.427663 9.520018 9.639944 2.528843 3.097044 6.294440 5.714034 0.000000 2.857961 2.139374 3.076069 3.225179 8.859806 2.191572 5.130163 1.108786 3.639240 2.825589 6.072598 4.506351 4.259639 7.526607 5.552530 6.944296 7.999959 7.512699 9.312757 9.650551 3.095266 2.519471 5.590625 5.423111 1.801679 0.000000 3.601999 3.808913 2.060419 4.691614 8.313821 5.665241 2.182382 4.218021 1.105075 6.502803 2.794958 4.541287 7.955899 4.233134 5.683044 6.823770 8.007945 7.069771 9.158967 9.250943 6.271027 5.825429 2.520658 3.099636 4.373663 3.702269 0.000000 2.860315 2.576105 2.140433 4.329212 7.080311 4.837389 2.201044 3.388645 1.108773 5.908290 2.839232 3.408069 7.315166 4.273652 4.721927 5.769100 7.087541 5.833879 8.176460 8.129041 5.165745 5.135627 3.100433 2.546396 3.418987 3.371822 1.796610 0.000000 5.443344 4.143277 6.149038 5.545280 10.596622 2.186602 8.002085 2.776566 6.547028 1.109609 8.739626 6.725423 2.180979 10.212546 7.651098 8.883545 9.869107 9.353513 11.090024 11.379337 2.541215 3.103449 8.620965 8.162736 2.591206 3.155686 6.619780 5.946459 0.000000 4.981173 4.190934 5.543283 4.686391 10.735445 2.184159 7.727812 2.782776 6.239153 1.109055 8.657225 6.559120 2.179237 10.124932 7.369030 8.734794 9.603123 9.429967 10.924237 11.397836 3.099957 2.537441 8.137376 7.974242 3.152506 2.603087 6.210010 5.928049 1.777896 0.000000 5.540129 5.722298 4.126890 6.831049 8.393029 7.906289 2.181812 6.414683 2.774215 8.823920 1.108909 5.756517 10.295186 2.181098 6.810027 7.552903 8.771889 7.393657 9.658542 9.448621 8.317817 8.141361 2.534746 3.098251 6.346851 6.112802 2.560332 3.166461 8.796822 8.640096 0.000000 5.127376 5.023149 4.192122 6.629518 7.199596 7.375935 2.186355 5.936231 2.781681 8.432793 1.109386 4.950038 9.850174 2.180624 6.071284 6.652445 7.979154 6.252574 8.767907 8.383284 7.561028 7.706433 3.101845 2.546160 5.758406 5.948996 3.122348 2.615832 8.334919 8.474810 1.775939 0.000000 2.513739 2.834582 3.292093 3.849690 4.187432 5.114525 3.440021 4.328291 3.382055 6.608466 4.445149 1.094752 7.605083 5.180385 2.175920 2.874676 4.273065 2.880296 5.264866 5.186188 4.983420 5.078501 4.151152 2.616635 4.711860 4.803862 4.474540 3.064098 6.894950 6.966641 5.324018 4.241083 0.000000 5.820474 5.251210 6.931193 5.095569 10.732940 2.830137 9.226677 4.253566 7.883744 2.196401 10.340641 7.063571 1.105726 11.696084 7.495462 8.704010 9.294617 9.542778 10.543645 11.169496 3.166436 2.623358 9.615345 9.212706 4.817048 4.474521 8.114957 7.562352 3.106238 2.540619 10.523621 10.148224 7.630964 0.000000 6.917452 6.006793 7.826361 6.456063 11.968082 3.532066 9.993453 4.744672 8.551014 2.202136 10.923948 8.225396 1.105372 12.366818 8.851408 10.070650 10.793896 10.765841 12.026895 12.532231 3.819658 3.827552 10.468716 10.092958 4.943280 4.952804 8.636827 8.110265 2.524835 2.526552 10.995901 10.627190 8.629448 1.787649 0.000000 6.219029 5.210589 7.425453 5.894396 10.586757 2.829056 9.457591 4.248891 8.130310 2.197801 10.409833 7.214161 1.106182 11.771609 7.768156 8.847280 9.562985 9.460588 10.708370 11.143155 2.613559 3.171682 10.028717 9.374942 4.469095 4.819220 8.434936 7.576515 2.547830 3.106042 10.654016 10.031024 7.560989 1.785854 1.787771 0.000000 6.094690 6.548583 5.260690 7.443492 6.201409 9.038759 2.837093 7.743550 4.259836 10.291685 2.198697 5.339348 11.598107 1.106141 6.001209 6.130692 7.237979 5.575010 7.746806 7.249708 9.163236 9.133214 3.177617 2.615384 7.804147 7.764449 4.801962 4.490845 10.368842 10.349438 3.107797 2.546427 4.709969 11.723548 12.481873 11.739148 0.000000 7.123864 7.373856 6.004092 8.500991 7.937786 9.779033 3.534209 8.352117 4.746264 10.864897 2.202151 6.704408 12.278493 1.105192 7.535091 7.818590 8.967171 7.286343 9.524610 9.022367 9.990487 9.995515 3.825317 3.818919 8.252729 8.257596 4.917616 4.966057 10.817511 10.830607 2.526345 2.526182 6.056643 12.501589 13.065130 12.489938 1.786963 0.000000 6.446652 7.101156 5.207600 7.623458 7.559884 9.478115 2.832442 8.117467 4.254120 10.615643 2.197766 6.097277 11.979724 1.105985 6.750270 7.101364 8.106779 6.835352 8.746022 8.464051 9.799653 9.504217 2.622265 3.156822 8.249729 7.890682 4.454456 4.833473 10.745139 10.485340 2.546707 3.106936 5.708505 12.050971 12.798341 12.277943 1.785378 1.787196 0.000000 2.837446 4.187885 4.020061 2.702997 4.650897 5.472553 5.205653 5.310320 5.062094 6.923696 6.638032 2.108074 7.514868 7.235402 1.101476 2.190421 2.663481 3.502514 4.069661 4.845534 5.524127 4.805116 5.301753 4.518801 6.185452 5.534558 5.982034 5.252609 7.638700 7.137411 7.368566 6.832408 3.117018 7.090075 8.574575 7.590409 6.803296 8.287087 7.343183 0.000000 5.217737 6.441794 6.284711 5.010183 3.934463 7.617212 6.981908 7.612836 7.187426 9.060256 8.296125 4.071582 9.434830 8.531450 2.709343 2.184619 1.096357 3.431303 2.182117 3.430251 7.489556 6.911934 6.982312 6.113594 8.442225 7.916800 8.153422 7.386147 9.793719 9.359197 9.150948 8.515992 4.778497 8.918478 10.509658 9.367887 7.878112 9.561432 8.562822 2.404376 0.000000 4.610505 4.981056 5.356742 5.675744 2.079339 7.056433 4.861993 6.461167 5.330534 8.580573 5.572648 2.819124 9.406124 5.741674 2.814551 2.198295 3.436853 1.096228 3.864622 3.304212 6.708133 6.967884 5.460479 3.787839 6.775286 7.024680 6.427785 5.066217 8.853173 9.052646 6.629733 5.346092 2.248161 9.389529 10.470616 9.190960 4.891926 6.521675 6.274920 3.894182 4.359886 0.000000 7.427270 8.463446 8.416690 7.457876 3.425635 9.783860 8.573480 9.752038 9.066209 11.265227 9.654095 5.942746 11.595582 9.559927 4.682961 3.450014 2.186397 3.862817 1.094207 2.180184 9.481566 9.185379 8.621247 7.565381 10.455576 10.172410 10.095926 9.184722 11.910151 11.674692 10.631248 9.806657 6.307877 11.138301 12.688381 11.377876 8.699970 10.480887 9.623471 4.774697 2.533268 4.957523 0.000000 8.034273 8.748326 8.903125 8.533627 2.092974 10.407536 8.467458 10.167210 9.160599 11.939353 9.206809 6.265066 12.426758 8.907271 5.358730 3.886447 3.432396 3.306176 2.190566 1.095580 9.965115 10.052952 8.719169 7.369696 10.645279 10.716200 10.239773 9.103908 12.384093 12.454012 10.282996 9.179865 6.185957 12.177477 13.531131 12.098107 7.891935 9.648327 9.156996 5.928856 4.354714 4.166769 2.530584 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2751238 0.1537142 0.1079566</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= 246 246 246 246 246 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 14878 NPrTT= 73644 LenC2= 12254 LenP2D= 36543.</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= 256 RedAO= T EigKep= 1.53D-03 NBF= 256</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</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= 243 243 243 243 243 MxSgAt= 44 MxSgA2= 44.</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">-1205.79046927576</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1205.73501790001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.055451375749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.11178566268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.376767762663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.65434762910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.457438033579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.26139551750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.607047888398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.36301201871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101616501214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.37222799134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009215972629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.37360458409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001376592752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.37386912134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000264537247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.37388983858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020717245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.37382416964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000065668947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.37382102272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003146918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.37382692784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005905119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.37382743632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000508486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.37382764845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000212129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.37382766066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.37382766074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.37382766078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.37382766076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</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">-1206.37382766</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.202256897088e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.275544244476e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.142916462462e+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=      218318 IEndB=      218318 NGot=   402653184 MDV=   402517299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402517299 LenY=   402451322</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">3.02268174e-01 6.55758009e-01 -2.46452408e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">15 8 8 8 7 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">0.052479458 0.045514653 -0.058279590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000968283 0.004044055 -0.024803367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008294983 0.014277056 0.021147174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022828533 -0.087952771 0.077432336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000774381 0.003115118 -0.010716843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000850410 -0.004569962 0.006377831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003966759 0.007224520 0.000590089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012769158 -0.000324026 -0.016324410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010772772 0.023559572 0.011657610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002230794 0.002015314 -0.000722089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000177020 -0.000090561 -0.003417232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025935887 0.011096427 -0.002727755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003825296 -0.003831292 0.000675285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004638852 0.000579091 -0.005112459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027399497 -0.021135051 0.007379070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010104392 0.002465573 -0.000066811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000659896 -0.004619449 0.007301866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002275532 0.002624343 -0.004545186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008700354 -0.002141658 0.001738668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005309363 0.000050674 -0.003319238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001412962 0.002694553 -0.002709685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002291899 0.004179748 -0.003723423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000578358 0.001157802 -0.002564862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002803453 -0.000849496 -0.002300352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006459815 -0.004021219 0.003913161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001871735 -0.000588176 0.002422826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002480983 0.002458206 -0.006855416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001766206 -0.000478458 -0.000132424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000162459 0.000542698 -0.001080594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000097221 0.000348653 0.000716679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000552688 0.000198233 0.000133210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001023966 0.009037058 -0.001141895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002720975 -0.005525510 0.001871207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001721075 -0.001099558 0.005473391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006309276 -0.002385227 -0.001175396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004075805 -0.002096564 -0.004850937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003256018 -0.003691745 0.004152750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002819920 0.000330031 -0.005407265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001437367 0.005963571 0.002465560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005612401 0.005339740 0.000522483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001469628 -0.000689231 0.003108402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000082312 -0.001525241 0.000437333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003925567 -0.001219295 0.002088985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000310602 0.000017805 0.000371316</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.087952771</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014695275</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">-1206.41292059187</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.41293559505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015003172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.41293518390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000411149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.41293568392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000500019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.41293568905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.41293569360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.41293569431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.41293569434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.41293569433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1206.41293569</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">1.200957330491e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.116817909177e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.064455909510e+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=      218318 IEndB=      218318 NGot=   402653184 MDV=   402517299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402517299 LenY=   402451322</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="256">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="256">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="256">-76.486809 -18.786447 -18.781022 -18.735336 -14.014998 -9.953971 -9.953714 -9.952643 -9.952343 -9.946919 -9.946316 -9.941023 -9.935336 -9.933509 -9.902043 -9.899305 -9.894267 -9.888717 -9.887538 -9.880401 -6.457871 -4.674932 -4.674246 -4.672361 -0.955525 -0.917500 -0.880512 -0.870067 -0.771896 -0.734687 -0.725679 -0.718572 -0.698918 -0.660870 -0.652377 -0.615166 -0.590642 -0.580934 -0.571906 -0.545686 -0.528163 -0.520836 -0.507748 -0.487551 -0.461933 -0.454140 -0.449160 -0.433192 -0.431298 -0.415930 -0.402997 -0.397090 -0.392178 -0.386993 -0.382640 -0.376219 -0.374548 -0.369295 -0.355040 -0.345776 -0.344493 -0.340958 -0.331064 -0.319909 -0.319468 -0.314430 -0.308701 -0.300430 -0.299433 -0.292251 -0.288754 -0.281177 -0.276567 -0.270092 -0.248678 -0.246182 -0.235340 -0.228379 -0.227024 -0.215011 -0.106572 -0.075818 -0.032212 -0.025253 0.023225 0.045611 0.057134 0.072557 0.074016 0.078603 0.084731 0.090906 0.093073 0.102432 0.109923 0.110477 0.120879 0.121998 0.126805 0.130590 0.141300 0.143830 0.148040 0.152055 0.154669 0.158114 0.163841 0.167509 0.171708 0.173571 0.178957 0.180663 0.180968 0.188123 0.196441 0.200350 0.203125 0.212371 0.214450 0.222834 0.229283 0.238654 0.242206 0.247102 0.250708 0.255548 0.262137 0.265783 0.272350 0.272676 0.274341 0.280236 0.287412 0.297174 0.302843 0.304356 0.308936 0.312097 0.315601 0.324273 0.328330 0.335416 0.341436 0.344900 0.351256 0.353561 0.358989 0.361560 0.372621 0.388306 0.393588 0.394531 0.401421 0.405974 0.415585 0.420049 0.423714 0.426923 0.429315 0.432211 0.454390 0.467413 0.475991 0.482058 0.489328 0.494797 0.518772 0.545084 0.561161 0.570992 0.581406 0.595500 0.601930 0.609725 0.620220 0.639838 0.646381 0.679469 0.698128 0.715148 0.750956 0.760413 0.773577 0.790372 0.815181 0.821829 0.839434 0.855322 0.859726 0.876502 0.881670 0.905378 0.910140 0.921800 0.928257 0.935743 0.954422 0.959398 0.975794 0.988075 0.996525 1.003074 1.024839 1.029758 1.034412 1.038977 1.061097 1.078241 1.084273 1.088335 1.100302 1.111230 1.116455 1.136789 1.148127 1.167095 1.180564 1.183294 1.196666 1.210177 1.225979 1.249348 1.266021 1.300066 1.341163 1.370344 1.404005 1.456820 1.488839 1.584069 1.608077 1.726387 4.666716 4.760203 4.793142 6.308618 22.301016 22.451759 22.466785 22.475429 22.529057 22.574305 22.575740 22.579401 22.614542 22.634402 22.639246 22.660252 22.668261 22.697365 22.725929 31.506296 41.462965 41.509220 41.548643 166.683448</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.200957330491D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7930.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T04:02:04.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">P O O O N 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="44">1.325371 -0.526820 -0.479864 -0.636030 0.008007 -0.342871 -0.361530 -0.308532 -0.332487 -0.355621 -0.373021 -0.562950 -0.699214 -0.689745 -0.203124 0.412703 -0.310193 -0.470176 -0.184648 -0.341932 0.204108 0.255568 0.219543 0.236104 0.215958 0.219503 0.224786 0.238865 0.193617 0.197176 0.215557 0.184686 0.242245 0.220897 0.218061 0.213828 0.217449 0.223789 0.214534 0.271890 0.256283 0.262717 0.238694 0.246821</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="256">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">P O O O N 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="44">1.268980 -0.524807 -0.481379 -0.625920 0.001662 -0.347542 -0.344675 -0.282110 -0.294134 -0.343196 -0.344044 -0.642819 -0.685213 -0.682192 -0.160964 0.453354 -0.296702 -0.453712 -0.185612 -0.338804 0.202515 0.241140 0.217969 0.204658 0.218505 0.214323 0.220689 0.215046 0.189492 0.199067 0.196964 0.193808 0.261878 0.218726 0.215318 0.210043 0.212232 0.218673 0.213856 0.264312 0.249193 0.246310 0.237079 0.248034</array>
                     </list>
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                  </module>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.64272291e-01 3.37545944e-01 -5.69223245e-01</array>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.558E-9</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2642723 0.3375459 -0.5692232</array>
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                        id="a1"
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003449 -0.000001584 0.000003060</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000002808 -0.000004662 0.000002187</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000006597 0.000003954 0.000001642</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000001825 0.000014089 -0.000005067</array>
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                        id="a2"
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                        y3="-0.01506103"
                        z3="-0.82050298"/>
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                        id="a3"
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                        y3="1.80766272"
                        z3="1.09830549"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.68818262"
                        y3="-0.81426977"
                        z3="1.85560683"/>
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                        id="a5"
                        x3="4.45611385"
                        y3="-0.72656407"
                        z3="-1.52448973"/>
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                        id="a6"
                        x3="-4.11744992"
                        y3="-1.72312383"
                        z3="-0.51203956"/>
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                        id="a7"
                        x3="-0.21911851"
                        y3="3.62875275"
                        z3="0.11366171"/>
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                        id="a8"
                        x3="-3.78340578"
                        y3="-0.23589934"
                        z3="-0.68321544"/>
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                        id="a9"
                        x3="-1.57281687"
                        y3="2.90538465"
                        z3="0.09328336"/>
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                        id="a10"
                        x3="-5.64616195"
                        y3="-1.96331208"
                        z3="-0.47749427"/>
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                        id="a11"
                        x3="-0.21449959"
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                        z3="-0.82953587"/>
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                        y3="-0.03150912"
                        z3="-0.1024156"/>
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                        x3="-5.99931111"
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                        z3="-0.316396"/>
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                        id="a14"
                        x3="1.13771955"
                        y3="5.60164033"
                        z3="-0.81978462"/>
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                        y3="-0.77722428"
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                        y3="-1.57314061"
                        z3="-1.40891391"/>
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                        x3="-6.0920533"
                        y3="-1.38795855"
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                        x3="-1.02330609"
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                        z3="-0.52867475"/>
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                        id="a32"
                        x3="-0.4497917"
                        y3="4.53185547"
                        z3="-1.86405"/>
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                        id="a33"
                        x3="0.47007743"
                        y3="0.47016952"
                        z3="-1.06196833"/>
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                        id="a34"
                        x3="-5.58114146"
                        y3="-3.86258211"
                        z3="0.62374257"/>
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                        id="a35"
                        x3="-7.09352933"
                        y3="-3.61304763"
                        z3="-0.29609592"/>
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                        id="a36"
                        x3="-5.58713137"
                        y3="-4.05428778"
                        z3="-1.1517816"/>
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                        id="a37"
                        x3="1.95964613"
                        y3="4.93758222"
                        z3="-1.14691123"/>
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                        id="a38"
                        x3="1.12028107"
                        y3="6.47619978"
                        z3="-1.49527822"/>
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                        id="a39"
                        x3="1.38330588"
                        y3="5.96287781"
                        z3="0.19628537"/>
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                        id="a40"
                        x3="0.95388451"
                        y3="-1.25263743"
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                        id="a41"
                        x3="3.10817582"
                        y3="-2.26222209"
                        z3="1.83777352"/>
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                        id="a42"
                        x3="2.57523629"
                        y3="0.12489277"
                        z3="-1.7714178"/>
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                        id="a43"
                        x3="5.48652926"
                        y3="-2.69686654"
                        z3="1.08148927"/>
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                        id="a44"
                        x3="6.27369077"
                        y3="-1.67065599"
                        z3="-1.09362517"/>
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               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">273.13916099999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H24NO3P/c1-3-5-11-18-20(17,19-12-6-4-2)13-9-15-8-7-10-16-14-15/h7-10,13-14H,3-6,11-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,10,11,6,7,19,17,15,20,8,9,12,18,16,5,4,2,3,1/E:(1,2)(3,4)(5,6)(11,12)(18,19)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.2,17.1,20.4/rA:44P4OOO1N2CCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s2s6;s3s7;s6;s7;s1;s10;s11;s12;s15;s16;s5s16;s17;s5s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211853</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H24NO3P)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="-1.3605"
                        y3="0.14542"
                        z3="0.6299"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.31221"
                        y3="-0.01506"
                        z3="-0.8205"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.6233"
                        y3="1.80766"
                        z3="1.09831"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.68818"
                        y3="-0.81427"
                        z3="1.85561"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.45611"
                        y3="-0.72656"
                        z3="-1.52449"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.11745"
                        y3="-1.72312"
                        z3="-0.51204"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.21912"
                        y3="3.62875"
                        z3="0.11366"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.78341"
                        y3="-0.2359"
                        z3="-0.68322"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.57282"
                        y3="2.90539"
                        z3="0.09328"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.64616"
                        y3="-1.96331"
                        z3="-0.47749"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.2145"
                        y3="4.85613"
                        z3="-0.82954"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.30865"
                        y3="-0.03151"
                        z3="-0.10242"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.99931"
                        y3="-3.45773"
                        z3="-0.3164"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.13772"
                        y3="5.60164"
                        z3="-0.81979"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.24936"
                        y3="-0.77722"
                        z3="0.54158"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.63144"
                        y3="-1.02728"
                        z3="0.09991"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.48534"
                        y3="-1.83484"
                        z3="0.90125"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.18104"
                        y3="-0.50184"
                        z3="-1.10664"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.8096"
                        y3="-2.07893"
                        z3="0.48382"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.25292"
                        y3="-1.50753"
                        z3="-0.73072"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.66882"
                        y3="-2.29041"
                        z3="-1.35049"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.65526"
                        y3="-2.09266"
                        z3="0.42285"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.00219"
                        y3="3.95108"
                        z3="1.14988"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.58991"
                        y3="2.93058"
                        z3="-0.17946"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.19832"
                        y3="0.1672"
                        z3="-1.62406"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.17258"
                        y3="0.35983"
                        z3="0.16711"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.38216"
                        y3="3.59191"
                        z3="0.40124"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.81148"
                        y3="2.51015"
                        z3="-0.91479"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.1060"
                        y3="-1.57314"
                        z3="-1.40891"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.09205"
                        y3="-1.38796"
                        z3="0.35926"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.02331"
                        y3="5.55255"
                        z3="-0.52868"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.44979"
                        y3="4.53186"
                        z3="-1.86405"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.47008"
                        y3="0.47017"
                        z3="-1.06197"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.58114"
                        y3="-3.86258"
                        z3="0.62374"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.09353"
                        y3="-3.61305"
                        z3="-0.2961"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.58713"
                        y3="-4.05429"
                        z3="-1.15178"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.95965"
                        y3="4.93758"
                        z3="-1.14691"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.12028"
                        y3="6.4762"
                        z3="-1.49528"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.38331"
                        y3="5.96288"
                        z3="0.19629"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.95389"
                        y3="-1.25264"
                        z3="1.49022"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.10818"
                        y3="-2.26222"
                        z3="1.83777"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.57524"
                        y3="0.12489"
                        z3="-1.77142"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.48653"
                        y3="-2.69687"
                        z3="1.08149"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.27369"
                        y3="-1.67066"
                        z3="-1.09363"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
               </bondArray>
               <formula concise="C15H24NO3P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">273.13916099999983</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/C15H24NO3P/c1-3-5-11-18-20(17,19-12-6-4-2)13-9-15-8-7-10-16-14-15/h7-10,13-14H,3-6,11-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,10,11,6,7,19,17,15,20,8,9,12,18,16,5,4,2,3,1/E:(1,2)(3,4)(5,6)(11,12)(18,19)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.2,17.1,20.4/rA:44P4OOO1N2CCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s2s6;s3s7;s6;s7;s1;s10;s11;s12;s15;s16;s5s16;s17;s5s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s19;s20;/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-12929.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=000211853-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000211853</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">31 16 16 16 14 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="44">30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="44">1 0 0 0 2 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="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000351 0.000075 0.089132 0.025978</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">-2.680901e-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">1644.9916906837</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">256</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">588</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">256</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="-1.360501"
                                 y3="0.145419"
                                 z3="0.629896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.312206"
                                 y3="-0.015061"
                                 z3="-0.820503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.623295"
                                 y3="1.807663"
                                 z3="1.098305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.688183"
                                 y3="-0.81427"
                                 z3="1.855607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.456114"
                                 y3="-0.726564"
                                 z3="-1.52449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.11745"
                                 y3="-1.723124"
                                 z3="-0.51204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.219119"
                                 y3="3.628753"
                                 z3="0.113662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.783406"
                                 y3="-0.235899"
                                 z3="-0.683215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.572817"
                                 y3="2.905385"
                                 z3="0.093283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.646162"
                                 y3="-1.963312"
                                 z3="-0.477494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.2145"
                                 y3="4.856133"
                                 z3="-0.829536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.308647"
                                 y3="-0.031509"
                                 z3="-0.102416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.999311"
                                 y3="-3.457733"
                                 z3="-0.316396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.13772"
                                 y3="5.60164"
                                 z3="-0.819785">
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                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.249362"
                                 y3="-0.777224"
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.631436"
                                 y3="-1.027276"
                                 z3="0.099905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.485343"
                                 y3="-1.834836"
                                 z3="0.901245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.181038"
                                 y3="-0.50184"
                                 z3="-1.106642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.809598"
                                 y3="-2.078935"
                                 z3="0.483816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.252916"
                                 y3="-1.507526"
                                 z3="-0.730718">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.668816"
                                 y3="-2.290409"
                                 z3="-1.350492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.65526"
                                 y3="-2.092659"
                                 z3="0.422846">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.002188"
                                 y3="3.95108"
                                 z3="1.149884">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.589908"
                                 y3="2.930575"
                                 z3="-0.179457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.198315"
                                 y3="0.1672"
                                 z3="-1.624057">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.172582"
                                 y3="0.359832"
                                 z3="0.16711">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.382156"
                                 y3="3.591914"
                                 z3="0.401239">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.81148"
                                 y3="2.510152"
                                 z3="-0.914789">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.106004"
                                 y3="-1.573141"
                                 z3="-1.408914">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.092053"
                                 y3="-1.387959"
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.023306"
                                 y3="5.552548"
                                 z3="-0.528675">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.449792"
                                 y3="4.531855"
                                 z3="-1.86405">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.470077"
                                 y3="0.47017"
                                 z3="-1.061968">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.581141"
                                 y3="-3.862582"
                                 z3="0.623743">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.093529"
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.587131"
                                 y3="-4.054288"
                                 z3="-1.151782">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.959646"
                                 y3="4.937582"
                                 z3="-1.146911">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.120281"
                                 y3="6.4762"
                                 z3="-1.495278">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.383306"
                                 y3="5.962878"
                                 z3="0.196285">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.953885"
                                 y3="-1.252637"
                                 z3="1.49022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.108176"
                                 y3="-2.262222"
                                 z3="1.837774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.575236"
                                 y3="0.124893"
                                 z3="-1.771418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.486529"
                                 y3="-2.696867"
                                 z3="1.081489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.273691"
                                 y3="-1.670656"
                                 z3="-1.093625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                        </bondArray>
                        <formula concise="C15H24NO3P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">273.13916099999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24NO3P/c1-3-5-11-18-20(17,19-12-6-4-2)13-9-15-8-7-10-16-14-15/h7-10,13-14H,3-6,11-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,10,11,6,7,19,17,15,20,8,9,12,18,16,5,4,2,3,1/E:(1,2)(3,4)(5,6)(11,12)(18,19)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.2,17.1,20.4/rA:44P4OOO1N2CCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s2s6;s3s7;s6;s7;s1;s10;s11;s12;s15;s16;s5s16;s17;s5s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.175921 2.874677 4.273065 2.880297 5.264867 5.186189 4.983420 5.078501 4.151151 2.616635 4.711859 4.803862 4.474538 3.064097 6.894950 6.966640 5.324017 4.241082 0.000000 5.820474 5.251209 6.931193 5.095568 10.732940 2.830137 9.226677 4.253566 7.883744 2.196401 10.340641 7.063571 1.105726 11.696083 7.495462 8.704010 9.294616 9.542777 10.543644 11.169496 3.166436 2.623358 9.615345 9.212706 4.817048 4.474520 8.114957 7.562352 3.106238 2.540619 10.523621 10.148223 7.630963 0.000000 6.917452 6.006793 7.826361 6.456063 11.968082 3.532066 9.993453 4.744672 8.551014 2.202137 10.923947 8.225396 1.105372 12.366818 8.851408 10.070649 10.793896 10.765841 12.026895 12.532231 3.819658 3.827552 10.468716 10.092958 4.943280 4.952804 8.636827 8.110265 2.524835 2.526552 10.995902 10.627190 8.629448 1.787649 0.000000 6.219029 5.210589 7.425453 5.894396 10.586757 2.829056 9.457591 4.248891 8.130311 2.197801 10.409832 7.214161 1.106183 11.771609 7.768156 8.847280 9.562984 9.460587 10.708369 11.143155 2.613558 3.171682 10.028717 9.374942 4.469095 4.819220 8.434936 7.576515 2.547830 3.106042 10.654016 10.031023 7.560989 1.785854 1.787771 0.000000 6.094690 6.548583 5.260690 7.443492 6.201409 9.038759 2.837093 7.743550 4.259836 10.291685 2.198698 5.339348 11.598106 1.106140 6.001208 6.130692 7.237979 5.575010 7.746806 7.249708 9.163235 9.133214 3.177616 2.615383 7.804146 7.764449 4.801962 4.490845 10.368841 10.349438 3.107797 2.546428 4.709968 11.723548 12.481872 11.739148 0.000000 7.123864 7.373856 6.004092 8.500991 7.937786 9.779034 3.534209 8.352117 4.746264 10.864898 2.202151 6.704408 12.278492 1.105192 7.535091 7.818590 8.967171 7.286343 9.524611 9.022367 9.990488 9.995516 3.825317 3.818918 8.252729 8.257596 4.917616 4.966057 10.817511 10.830607 2.526345 2.526183 6.056643 12.501589 13.065131 12.489938 1.786963 0.000000 6.446652 7.101156 5.207600 7.623459 7.559884 9.478115 2.832443 8.117467 4.254120 10.615643 2.197766 6.097277 11.979724 1.105985 6.750270 7.101364 8.106779 6.835352 8.746022 8.464051 9.799653 9.504218 2.622265 3.156822 8.249729 7.890682 4.454456 4.833473 10.745139 10.485340 2.546707 3.106937 5.708505 12.050971 12.798341 12.277943 1.785378 1.787195 0.000000 2.837446 4.187886 4.020061 2.702998 4.650896 5.472553 5.205653 5.310320 5.062095 6.923697 6.638032 2.108074 7.514868 7.235401 1.101476 2.190420 2.663480 3.502513 4.069661 4.845534 5.524127 4.805116 5.301752 4.518801 6.185453 5.534559 5.982033 5.252608 7.638700 7.137411 7.368566 6.832407 3.117017 7.090075 8.574575 7.590409 6.803295 8.287087 7.343182 0.000000 5.217737 6.441794 6.284711 5.010184 3.934463 7.617212 6.981908 7.612836 7.187427 9.060256 8.296125 4.071582 9.434830 8.531450 2.709343 2.184619 1.096358 3.431303 2.182117 3.430252 7.489556 6.911935 6.982312 6.113594 8.442226 7.916800 8.153422 7.386147 9.793719 9.359197 9.150948 8.515992 4.778497 8.918478 10.509658 9.367887 7.878112 9.561432 8.562823 2.404376 0.000000 4.610505 4.981056 5.356742 5.675745 2.079340 7.056433 4.861994 6.461167 5.330534 8.580573 5.572648 2.819123 9.406123 5.741674 2.814551 2.198295 3.436853 1.096229 3.864623 3.304212 6.708133 6.967884 5.460479 3.787838 6.775286 7.024680 6.427784 5.066217 8.853172 9.052646 6.629733 5.346091 2.248161 9.389528 10.470616 9.190960 4.891926 6.521675 6.274920 3.894182 4.359886 0.000000 7.427270 8.463446 8.416690 7.457877 3.425635 9.783860 8.573481 9.752038 9.066209 11.265227 9.654095 5.942746 11.595582 9.559927 4.682961 3.450014 2.186397 3.862816 1.094207 2.180184 9.481565 9.185379 8.621247 7.565381 10.455576 10.172410 10.095925 9.184721 11.910151 11.674691 10.631248 9.806657 6.307878 11.138301 12.688380 11.377875 8.699970 10.480888 9.623472 4.774696 2.533268 4.957523 0.000000 8.034273 8.748327 8.903126 8.533628 2.092974 10.407536 8.467459 10.167210 9.160600 11.939353 9.206809 6.265066 12.426758 8.907271 5.358730 3.886447 3.432397 3.306176 2.190566 1.095580 9.965115 10.052952 8.719169 7.369696 10.645280 10.716201 10.239773 9.103907 12.384093 12.454012 10.282996 9.179865 6.185958 12.177477 13.531131 12.098107 7.891935 9.648327 9.156996 5.928856 4.354714 4.166770 2.530584 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H24NO3P</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="-1.001335"
                                 y3="0.058981"
                                 z3="0.691976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.937834"
                                 y3="0.113282"
                                 z3="-0.776074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.03244"
                                 y3="1.714967"
                                 z3="1.247193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.486833"
                                 y3="-0.906236"
                                 z3="1.85962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.671233"
                                 y3="-1.527925"
                                 z3="-1.438388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.974722"
                                 y3="-1.330707"
                                 z3="-0.582375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.63692"
                                 y3="3.363758"
                                 z3="0.379824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.427884"
                                 y3="0.099786"
                                 z3="-0.66829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.805758"
                                 y3="2.844982"
                                 z3="0.304169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.522453"
                                 y3="-1.349671"
                                 z3="-0.578903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.835589"
                                 y3="4.625273"
                                 z3="-0.494941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.639191"
                                 y3="-0.318006"
                                 z3="-0.029269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.08903"
                                 y3="-2.783997"
                                 z3="-0.503665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.280183"
                                 y3="5.166695"
                                 z3="-0.428707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.450725"
                                 y3="-1.224071"
                                 z3="0.584099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.791069"
                                 y3="-1.647159"
                                 z3="0.14569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.50479"
                                 y3="-2.610059"
                                 z3="0.911772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.4336"
                                 y3="-1.144033"
                                 z3="-1.023891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.788303"
                                 y3="-3.020203"
                                 z3="0.497214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.332405"
                                 y3="-2.45592"
                                 z3="-0.679082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.595734"
                                 y3="-1.912093"
                                 z3="-1.445188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.588476"
                                 y3="-1.811312"
                                 z3="0.336331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.877588"
                                 y3="3.596875"
                                 z3="1.43455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.343173"
                                 y3="2.572613"
                                 z3="0.058587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.762423"
                                 y3="0.60706"
                                 z3="-1.590559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.744195"
                                 y3="0.700097"
                                 z3="0.208624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.514276"
                                 y3="3.623885"
                                 z3="0.639582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.078917"
                                 y3="2.541479"
                                 z3="-0.726679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.903488"
                                 y3="-0.849193"
                                 z3="-1.492995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.897539"
                                 y3="-0.760618"
                                 z3="0.282683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.129153"
                                 y3="5.41424"
                                 z3="-0.166067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.576441"
                                 y3="4.392784"
                                 z3="-1.548283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.889422"
                                 y3="0.204647"
                                 z3="-0.958086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.751501"
                                 y3="-3.293433"
                                 z3="0.417844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.194398"
                                 y3="-2.780929"
                                 z3="-0.504695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.750365"
                                 y3="-3.389216"
                                 z3="-1.365439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.004746"
                                 y3="4.409187"
                                 z3="-0.781888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.401297"
                                 y3="6.068743"
                                 z3="-1.055677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.555168"
                                 y3="5.43519"
                                 z3="0.608354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.071828"
                                 y3="-1.70089"
                                 z3="1.501885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.052174"
                                 y3="-3.027018"
                                 z3="1.819122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.936829"
                                 y3="-0.402698"
                                 z3="-1.66057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.358021"
                                 y3="-3.759578"
                                 z3="1.068208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.326159"
                                 y3="-2.745188"
                                 z3="-1.038348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                        </bondArray>
                        <formula concise="C15H24NO3P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">273.13916099999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24NO3P/c1-3-5-11-18-20(17,19-12-6-4-2)13-9-15-8-7-10-16-14-15/h7-10,13-14H,3-6,11-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,10,11,6,7,19,17,15,20,8,9,12,18,16,5,4,2,3,1/E:(1,2)(3,4)(5,6)(11,12)(18,19)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.2,17.1,20.4/rA:44P4OOO1N2CCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s2s6;s3s7;s6;s7;s1;s10;s11;s12;s15;s16;s5s16;s17;s5s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2751238 0.1537142 0.1079566</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= 14878 NPrTT= 73644 LenC2= 12254 LenP2D= 36543.</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= 256 RedAO= T EigKep= 1.53D-03 NBF= 256</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</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= 242 242 242 242 243 MxSgAt= 44 MxSgA2= 44.</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">-1205.82907709754</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1205.52091651940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.308160578146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1205.93155210633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.410635586932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1205.17926161351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.752290492816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.39387393704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.214612323528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.40019797175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006324034712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.41213480744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011936835690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.41265719684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000522389402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.41272085545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063658607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.41273183735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010981903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.41277726681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045429460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.41276560598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011660833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.41278079518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015189197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.41278062162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000173554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.41278086170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000240078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.41278086645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.41278086703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.41278086707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.41278086706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-1206.41278087</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.200958011654e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.116819229507e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.064456746302e+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=      218746 IEndB=      218746 NGot=   402653184 MDV=   402516871</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402516871 LenY=   402450894</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=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 402652484 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= 700000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 4.76D+02 1.21D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 9.44D+01 1.67D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 4.27D-01 5.90D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 2.26D-04 1.39D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 2.70D-08 2.40D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 2.66D-12 1.98D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 7.33D-16 1.90D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 608 with 135 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 216.50 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">280.291 -35.323 209.527 -9.153 -19.024 159.680</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">433.207 -87.261 340.965 -29.061 -63.880 329.691</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">PT4360.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T04:20:25.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-76.48679 -18.78642 -18.78100 -18.73531 -14.01499 -9.95396 -9.95371 -9.95265 -9.95234 -9.94691 -9.94630 -9.94101 -9.93531 -9.93350 -9.90204 -9.89930 -9.89427 -9.88872 -9.88753 -9.88041 -6.45786 -4.67492 -4.67423 -4.67235 -0.95552 -0.91750 -0.88051 -0.87005 -0.77189 -0.73468 -0.72567 -0.71858 -0.69891 -0.66087 -0.65238 -0.61516 -0.59063 -0.58093 -0.57191 -0.54568 -0.52816 -0.52084 -0.50774 -0.48755 -0.46192 -0.45414 -0.44915 -0.43319 -0.43130 -0.41592 -0.40299 -0.39708 -0.39218 -0.38700 -0.38265 -0.37620 -0.37454 -0.36929 -0.35504 -0.34577 -0.34449 -0.34095 -0.33106 -0.31990 -0.31946 -0.31443 -0.30870 -0.30043 -0.29943 -0.29225 -0.28876 -0.28118 -0.27656 -0.27009 -0.24867 -0.24616 -0.23532 -0.22837 -0.22701 -0.21500</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="176">-0.10655 -0.07581 -0.03219 -0.02524 0.02323 0.04564 0.05718 0.07260 0.07402 0.07862 0.08475 0.09091 0.09307 0.10244 0.10993 0.11048 0.12091 0.12202 0.12682 0.13060 0.14130 0.14383 0.14804 0.15206 0.15467 0.15812 0.16384 0.16752 0.17173 0.17359 0.17896 0.18066 0.18098 0.18812 0.19644 0.20037 0.20313 0.21239 0.21446 0.22286 0.22933 0.23866 0.24221 0.24710 0.25072 0.25556 0.26216 0.26579 0.27236 0.27268 0.27436 0.28024 0.28744 0.29717 0.30283 0.30436 0.30894 0.31209 0.31561 0.32429 0.32837 0.33546 0.34144 0.34490 0.35127 0.35359 0.35900 0.36156 0.37262 0.38835 0.39359 0.39454 0.40145 0.40600 0.41564 0.42006 0.42371 0.42692 0.42933 0.43223 0.45446 0.46738 0.47602 0.48206 0.48935 0.49480 0.51882 0.54510 0.56118 0.57100 0.58139 0.59551 0.60199 0.60973 0.62026 0.63986 0.64633 0.67951 0.69816 0.71514 0.75097 0.76043 0.77356 0.79037 0.81524 0.82183 0.83948 0.85535 0.85973 0.87650 0.88170 0.90541 0.91015 0.92183 0.92826 0.93575 0.95443 0.95940 0.97580 0.98808 0.99652 1.00306 1.02483 1.02976 1.03441 1.03897 1.06112 1.07824 1.08428 1.08837 1.10030 1.11124 1.11647 1.13681 1.14812 1.16710 1.18056 1.18330 1.19667 1.21017 1.22598 1.24937 1.26603 1.30007 1.34116 1.37036 1.40400 1.45685 1.48888 1.58406 1.60811 1.72643 4.66673 4.76021 4.79318 6.30862 22.30103 22.45177 22.46678 22.47542 22.52907 22.57431 22.57573 22.57941 22.61456 22.63440 22.63924 22.66025 22.66826 22.69738 22.72594 31.50631 41.46299 41.50925 41.54867 166.68347</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">P O O O N 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="44">1.269687 -0.524939 -0.481672 -0.626063 0.001602 -0.347420 -0.344482 -0.282319 -0.293984 -0.343110 -0.344058 -0.642902 -0.685299 -0.682140 -0.160932 0.453247 -0.296716 -0.453566 -0.185676 -0.338755 0.202505 0.241115 0.217964 0.204556 0.218550 0.214348 0.220593 0.214988 0.189473 0.199044 0.196959 0.193812 0.261839 0.218743 0.215332 0.210056 0.212216 0.218659 0.213831 0.264343 0.249176 0.246284 0.237076 0.248033</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">P O O O N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">1.269687 -0.524939 -0.481672 -0.626063 0.001602 0.096200 0.078039 0.150578 0.141597 0.045408 0.046713 -0.381063 -0.041167 -0.037434 0.103411 0.453247 -0.047540 -0.207282 0.051400 -0.090722</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.20109490e-01 3.25402443e-01 -5.46968001e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.80291111e+02 -3.53225429e+01 2.09527278e+02 -9.15254383e+00 -1.90239387e+01 1.59680181e+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">-10.1881 -8.1131 -5.9150 0.0005 0.0008 0.0009 4.5389 13.2455 19.0059</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="126">-2.3704 12.7905 18.2820 21.1959 33.7229 44.7651 59.3339 65.7112 76.5014 88.9253 103.9087 110.2965 133.1509 155.5095 162.0862 175.2116 189.9171 200.3358 229.6892 234.3984 242.1736 257.8923 278.0923 341.6882 378.4511 395.0851 396.1341 407.3176 423.5834 430.9838 479.9849 493.4171 571.6475 613.8100 648.3890 663.6506 712.4146 741.4878 746.2643 781.0875 797.0054 801.5582 803.5017 828.0743 857.3605 897.0241 897.6781 916.6260 925.9623 931.6466 938.9520 940.3309 945.3716 987.2851 1002.3206 1006.5096 1029.8074 1030.9652 1034.1102 1046.0670 1072.4164 1078.1396 1112.8964 1114.5083 1115.0895 1153.7982 1159.5361 1187.7471 1203.8641 1215.7834 1222.3543 1245.1211 1267.3194 1271.2035 1276.9595 1283.3369 1284.1493 1292.9071 1300.4824 1320.7700 1343.8343 1343.9101 1349.8104 1360.1931 1365.3257 1389.0977 1391.6445 1417.4522 1459.7299 1463.2082 1467.4701 1470.9662 1472.3461 1476.1704 1477.5012 1479.5980 1480.2836 1489.5485 1491.2891 1547.7294 1583.4729 1628.9152 2964.5927 2967.7097 2975.9429 2976.3106 2980.5428 2982.8488 2987.9191 2995.5080 3010.7049 3011.9832 3040.3011 3047.5101 3065.9143 3071.1793 3075.1288 3075.3219 3076.7483 3079.9097 3083.6515 3126.8092 3132.7975 3140.9954 3157.1561 3170.3508</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">3.1942 4.0230 4.2721 4.2257 2.7329 2.7364 2.2918 2.9841 3.0386 2.9813 2.4024 2.7098 2.8978 3.2875 3.4726 5.9709 3.5598 2.8242 1.5315 1.1566 2.3722 3.5371 5.7052 4.7287 3.5592 3.3099 2.9338 4.5226 5.9328 5.4344 5.4526 4.1575 7.1798 7.8954 7.9661 8.3242 1.8879 1.0722 1.0716 4.9947 1.4319 1.2195 1.1698 5.2146 1.8677 1.8218 1.8057 1.4405 3.8829 1.7739 1.9409 1.6056 1.4622 1.3418 3.6741 1.2269 3.1299 3.7819 3.8744 13.1843 2.3788 2.4113 2.3955 1.6841 2.3504 1.5840 1.6114 1.1903 1.5236 1.3404 1.3081 2.0647 1.2786 1.2498 1.1311 1.1737 1.0991 1.0770 2.1359 2.8141 1.3910 1.3763 1.2159 1.3878 1.3935 1.2117 1.2109 2.0684 2.1406 1.0811 1.0785 1.0678 1.0618 1.0454 1.0421 1.0640 1.0625 1.0888 1.0885 5.2105 5.6719 6.2023 1.0589 1.0588 1.0361 1.0370 1.0599 1.0614 1.0617 1.0599 1.0998 1.0987 1.1006 1.1018 1.1053 1.1023 1.1004 1.1015 1.1000 1.1044 1.0906 1.0902 1.0896 1.0919 1.0917 1.1000</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0000 0.0004 0.0008 0.0011 0.0018 0.0032 0.0048 0.0076 0.0105 0.0139 0.0153 0.0194 0.0303 0.0468 0.0538 0.1080 0.0756 0.0668 0.0476 0.0374 0.0820 0.1386 0.2600 0.3253 0.3003 0.3044 0.2712 0.4421 0.6272 0.5947 0.7401 0.5964 1.3823 1.7526 1.9732 2.1601 0.5645 0.3473 0.3516 1.7954 0.5359 0.4616 0.4450 2.1067 0.8089 0.8637 0.8573 0.7131 1.9615 0.9072 1.0082 0.8365 0.7699 0.7706 2.1748 0.7323 1.9556 2.3684 2.4411 8.5001 1.6119 1.6514 1.7481 1.2325 1.7219 1.2424 1.2765 0.9894 1.3010 1.1674 1.1515 1.8860 1.2100 1.1899 1.0867 1.1389 1.0678 1.0607 2.1284 2.8923 1.4800 1.4645 1.3053 1.5128 1.5305 1.3776 1.3817 2.4485 2.6874 1.3637 1.3683 1.3613 1.3561 1.3421 1.3403 1.3724 1.3717 1.4233 1.4262 7.3540 8.3791 9.6962 5.4834 5.4943 5.4062 5.4122 5.5475 5.5639 5.5846 5.6035 5.8733 5.8726 5.9941 6.0290 6.1216 6.1260 6.1307 6.1377 6.1351 6.1723 6.1103 6.2802 6.3004 6.3472 6.4113 6.5139</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="126">0.5272 1.5107 1.3158 0.3654 0.6002 0.3961 0.0871 0.9337 2.1089 0.1189 0.2874 0.2759 1.9920 1.0855 6.6199 5.9117 3.9880 9.3279 1.1819 0.5244 2.9450 3.3019 4.4129 13.2818 6.1918 2.0245 5.0338 1.9259 25.0125 46.7934 27.7443 0.8231 10.1359 11.3166 65.7425 184.0907 16.3290 8.7253 9.9436 118.8987 70.8890 25.9500 7.0468 4.3209 5.9377 33.3258 24.8637 0.9503 217.1530 115.4588 76.6263 53.9337 1.0384 9.4095 8.5639 42.5464 2.2006 70.3626 35.1343 91.8093 6.1589 8.7129 4.8006 2.2527 5.7785 0.9578 3.6784 18.4857 4.0783 0.1355 0.8390 7.2173 2.3234 2.4310 0.2730 0.0737 0.2691 1.1480 1.0795 15.4916 1.5056 1.3702 6.0324 19.2702 30.0931 9.0916 10.1685 7.8530 30.1677 0.9271 1.8475 0.8237 0.7607 11.7861 12.9813 3.0922 3.7959 16.1142 17.2717 10.2241 4.9062 42.0176 30.0891 22.4321 41.0304 21.3239 4.6018 11.3948 86.4216 55.0038 13.8068 9.2055 5.0194 2.3242 10.8338 12.9767 35.5584 124.1628 52.2714 94.0567 0.7591 18.2546 3.3777 12.0421 6.5854 26.7724</array>
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                  <bond atomRefs2="a16 a17" order="S"/>
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                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H24NO3P/c1-3-5-11-18-20(17,19-12-6-4-2)13-9-15-8-7-10-16-14-15/h7-10,13-14H,3-6,11-12H2,1-2H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
