<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000273417</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.82666"
                        y3="-2.33732"
                        z3="0.1014"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.42569"
                        y3="1.73171"
                        z3="1.75018"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.41364"
                        y3="-1.6943"
                        z3="1.87984"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.18176"
                        y3="0.08233"
                        z3="2.19842"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.39011"
                        y3="2.18425"
                        z3="-1.5272"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.30358"
                        y3="-0.07533"
                        z3="-1.18012"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.4188"
                        y3="0.00617"
                        z3="0.29117"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.79141"
                        y3="0.54122"
                        z3="0.75304"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.9797"
                        y3="-0.19894"
                        z3="0.14374"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.70423"
                        y3="0.95566"
                        z3="0.8781"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.19668"
                        y3="-1.39756"
                        z3="0.88494"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.07027"
                        y3="0.80088"
                        z3="0.29597"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.22572"
                        y3="-0.0561"
                        z3="0.99832"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.36509"
                        y3="1.06248"
                        z3="-2.00073"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.52592"
                        y3="1.74396"
                        z3="-0.63461"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.90161"
                        y3="-0.24365"
                        z3="0.71835"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.52841"
                        y3="-0.12437"
                        z3="0.25117"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.70942"
                        y3="-3.7474"
                        z3="0.49293"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.34719"
                        y3="0.76607"
                        z3="-3.47293"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.81655"
                        y3="1.6278"
                        z3="-1.15742"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.19232"
                        y3="-0.35093"
                        z3="0.19298"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.64855"
                        y3="0.58134"
                        z3="-0.74514"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.6416"
                        y3="-4.28262"
                        z3="0.07361"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.84292"
                        y3="0.5135"
                        z3="1.86887"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.84616"
                        y3="1.62665"
                        z3="0.50082"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.16137"
                        y3="0.15677"
                        z3="-0.88856"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.75684"
                        y3="-1.28717"
                        z3="0.04343"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.36736"
                        y3="-1.01355"
                        z3="-1.5796"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.87002"
                        y3="2.56421"
                        z3="-0.94471"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.54874"
                        y3="-0.96064"
                        z3="1.46487"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.37618"
                        y3="-0.22453"
                        z3="0.94678"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.57313"
                        y3="-0.96543"
                        z3="-0.44887"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.70111"
                        y3="0.79555"
                        z3="-0.32474"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.88022"
                        y3="-3.82061"
                        z3="1.58278"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.55254"
                        y3="-4.18709"
                        z3="-0.06989"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.18988"
                        y3="0.1418"
                        z3="-3.79425"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.40794"
                        y3="1.7090"
                        z3="-4.04341"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.58206"
                        y3="0.26747"
                        z3="-3.78362"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.17605"
                        y3="2.35913"
                        z3="-1.87966"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.84528"
                        y3="-1.15772"
                        z3="0.52184"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.6560"
                        y3="0.49622"
                        z3="-1.15014"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.70605"
                        y3="-5.36771"
                        z3="0.2265"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.85204"
                        y3="-4.08303"
                        z3="-0.98433"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.45309"
                        y3="-3.82431"
                        z3="0.65969"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
               </bondArray>
               <formula concise="C17H21NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.1855999999998</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/C17H21NO5/c1-4-23-16(22)17(18-13(3)20,11-10-12(2)19)15(21)14-8-6-5-7-9-14/h5-9,18H,4,10-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,17,19,18,22,20,21,15,16,9,8,13,14,12,10,11,7,6,4,5,2,3,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:44OO1O1O1O1NCCCC3C3C3C3C3C3C3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s2s7;s1s3s7;s10;s4s9;s5s6;s12;s12;s13;s1;s14;s15;s16;s20s21;s18;s8;s8;s9;s9;s6;s15;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s21;s22;s23;s23;s23;/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-31532.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=000273417.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000273417</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">16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 12 12 13 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">11 18 10 11 13 14 7 14 28 8 10 11 9 24 25 13 26 27 12 15 16 17 19 20 29 21 30 31 32 33 23 34 35 36 37 38 22 39 22 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.3762 1.4681 1.2002 1.2043 1.2089 1.2179 1.478 1.4042 1.0217 1.5439 1.5834 1.5402 1.5268 1.1174 1.1157 1.5177 1.1069 1.1153 1.4929 1.4011 1.4002 1.5033 1.5018 1.3973 1.0951 1.3977 1.0936 1.1012 1.0952 1.099 1.5125 1.1056 1.105 1.0969 1.1037 1.0994 1.399 1.0889 1.3991 1.0888 1.0891 1.0977 1.097 1.1009</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="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">11 7 7 14 6 6 6 8 8 10 7 7 7 9 9 24 8 8 8 13 13 26 2 2 7 1 1 3 10 10 15 4 4 9 5 5 6 12 12 20 12 12 21 13 13 13 31 31 32 1 1 1 23 23 34 14 14 14 36 36 37 15 15 22 16 16 22 20 20 21 18 18 18 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">18 14 28 28 8 10 11 10 11 11 9 24 25 24 25 25 13 26 27 26 27 27 7 12 12 3 7 7 15 16 16 9 17 17 6 19 19 20 29 29 21 30 30 31 32 33 32 33 33 23 34 35 34 35 35 36 37 38 37 38 38 22 39 39 22 40 40 21 41 41 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">117.8706 122.2505 115.7838 120.8534 112.7188 110.2891 108.7986 108.1711 109.1912 107.5367 113.8624 109.3377 108.2494 110.5253 110.0731 104.3376 111.6319 110.1293 110.6942 111.1092 107.8497 105.217 119.5038 124.2448 116.2481 122.2811 109.6843 128.0327 119.1286 120.1969 120.6237 122.6792 122.0138 115.2975 121.3341 124.2755 114.3562 119.5337 119.8338 120.6325 119.4831 120.2279 120.2824 110.9348 112.8265 111.0149 107.6067 106.6303 107.5455 109.7113 108.3102 100.6859 112.8214 113.5503 110.9698 112.976 109.718 112.1241 107.0088 107.9672 106.7322 120.0799 119.8193 120.0985 120.1356 119.8132 120.0494 120.139 119.9321 119.9275 111.3241 111.9839 111.316 107.6328 107.1027 107.2333</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">18 18 11 11 11 14 14 14 28 28 28 7 7 28 28 6 6 6 10 10 10 11 11 11 6 6 8 8 11 11 6 6 8 8 10 10 7 7 7 24 24 24 25 25 25 8 8 26 26 27 27 2 2 7 7 10 10 16 16 10 10 15 15 4 4 4 9 9 9 5 5 5 6 6 6 12 12 29 29 12 12 30 30 1 1 1 34 34 34 35 35 35 15 15 39 39 16 16 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 1 1 1 1 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">11 11 18 18 18 7 7 7 7 7 7 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">3 7 23 34 35 8 10 11 8 10 11 5 19 5 19 9 24 25 9 24 25 9 24 25 2 12 2 12 2 12 1 3 1 3 1 3 13 26 27 13 26 27 13 26 27 4 17 4 17 4 17 15 16 15 16 20 29 20 29 21 30 21 30 31 32 33 31 32 33 36 37 38 36 37 38 22 39 22 39 22 40 22 40 42 43 44 42 43 44 42 43 44 21 41 21 41 20 41 20 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">1.5311 -178.9281 78.4184 -45.1225 -161.6135 -63.2587 57.7548 175.4775 104.7678 -134.2188 -16.496 -7.0384 174.9997 -174.4703 7.5678 -51.9829 -176.1461 70.7714 -174.1967 61.6401 -51.4425 69.0573 -55.1059 -168.1885 -137.9636 42.6697 -14.2728 166.3605 103.5383 -75.8283 40.5513 -139.9416 -82.8473 96.6598 160.0048 -20.4881 -156.8848 79.198 -36.733 -33.3639 -157.281 86.788 81.3652 -42.5519 -158.4829 29.7887 -151.3116 153.1516 -27.9486 -92.02 86.8798 77.9239 -99.5012 -102.743 79.8319 -178.2668 1.6773 -0.853 179.0911 178.0876 -0.9797 0.7014 -178.3659 10.7231 131.547 -107.6506 -168.1847 -47.3608 73.4416 121.944 2.6381 -115.7765 -60.1628 -179.4687 62.1168 0.4515 179.8962 -179.4922 -0.0475 -0.1488 -179.6543 178.918 -0.5874 172.0933 51.5448 -68.4869 -67.0548 172.3967 52.365 60.3148 -60.2337 179.7346 0.0935 179.6677 -179.3496 0.2246 -0.2462 -179.8204 179.258 -0.3161</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">230</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= 16290 NPrTT= 83167 LenC2= 14391 LenP2D= 45132.</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= 272 RedAO= T EigKep= 9.13D-04 NBF= 272</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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 33 out of a maximum of 230</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">0.00037 0.00109 0.00178 0.00260 0.00378 0.00447 0.00570 0.00626 0.00750 0.01003 0.01210 0.01562 0.01759 0.02016 0.02079 0.02094 0.02102 0.02108 0.02110 0.02115 0.02132 0.02233 0.02455 0.02777 0.03555 0.03698 0.03843 0.03916 0.04793 0.04879 0.05169 0.05313 0.05612 0.05619 0.05889 0.06132 0.06596 0.06909 0.07148 0.07453 0.07676 0.08346 0.08456 0.09606 0.11635 0.12279 0.13189 0.13767 0.15113 0.15460 0.15671 0.15947 0.15987 0.15997 0.16000 0.16006 0.16009 0.16016 0.16031 0.16039 0.16049 0.16299 0.16466 0.17697 0.18031 0.21280 0.21447 0.21905 0.22049 0.22303 0.23225 0.23650 0.23995 0.24229 0.24550 0.24982 0.25083 0.25207 0.25595 0.26459 0.27160 0.28434 0.29174 0.30646 0.30656 0.31177 0.31768 0.31863 0.31951 0.32120 0.32324 0.32683 0.33072 0.33141 0.33190 0.33293 0.33511 0.33626 0.33812 0.33845 0.33945 0.34012 0.34097 0.34230 0.34332 0.34531 0.34913 0.34942 0.34987 0.35312 0.36127 0.37340 0.41388 0.41904 0.43456 0.43921 0.44665 0.45492 0.45827 0.46067 0.46559 0.49680 0.81155 0.98389 1.02097 1.03477</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.37858878D-09.</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">0.00057346 0.00000023</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000014 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="220">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 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="220">2.65718 2.83779 2.37066 2.35588 2.37720 2.40066 2.78616 2.61313 1.93152 2.95312 3.01622 2.91199 2.90354 2.08050 2.08419 2.89706 2.09807 2.10049 2.83580 2.68624 2.68408 2.88534 2.87838 2.66057 2.06813 2.66766 2.06657 2.08117 2.08787 2.09386 2.89122 2.08590 2.08172 2.08573 2.08455 2.08689 2.67604 2.06983 2.67210 2.07077 2.07090 2.08941 2.08598 2.08354 2.02948 2.12100 2.04624 2.11552 1.95029 1.94010 1.92276 1.88279 1.88004 1.88548 1.96864 1.88926 1.87472 1.93391 1.93211 1.86088 1.97580 1.94559 1.94185 1.88388 1.86521 1.84472 2.07167 2.11607 2.09441 2.14919 1.96277 2.17037 2.04224 2.16060 2.07965 2.13290 2.12140 2.02880 2.12094 2.13891 2.02323 2.10398 2.06370 2.11549 2.09793 2.10364 2.08151 1.92332 1.95170 1.90551 1.92146 1.88752 1.87248 1.93456 1.88444 1.80605 1.94390 1.96256 1.92628 1.98084 1.90454 1.90112 1.90371 1.89948 1.87103 2.09484 2.09291 2.09543 2.09915 2.09115 2.09288 2.09072 2.09648 2.09599 1.90861 1.94282 1.93599 1.88574 1.88579 1.90333 0.03707 3.13614 1.48632 -0.64723 -2.68928 -1.26395 0.84056 2.93001 1.90871 -2.26996 -0.18051 -0.02951 3.12707 3.07978 -0.04683 -1.05579 3.08113 1.07795 3.08977 0.94351 -1.05968 1.05841 -1.08785 -3.09104 -2.44586 0.74400 -0.30198 2.88787 1.72582 -1.36750 0.01260 3.11106 -2.11872 0.97975 2.13486 -1.04986 3.04303 0.91510 -1.13931 -1.11899 3.03627 0.98186 0.94188 -1.18605 3.04273 0.10258 -3.02467 2.26468 -0.86257 -2.04133 1.11461 0.36836 -2.73282 -2.82275 0.35926 -3.11227 0.03430 -0.00913 3.13744 3.09917 -0.02719 -0.00120 -3.12756 0.35038 2.49354 -1.72029 -2.80545 -0.66229 1.40706 3.04024 0.91337 -1.12396 -0.11651 -2.24338 2.00248 0.00960 -3.13132 -3.13712 0.00515 0.01106 -3.13050 3.13760 -0.00395 3.08741 1.00509 -1.11763 -1.09729 3.10359 0.98086 1.07529 -1.00702 -3.12975 0.00030 3.13904 3.14122 -0.00322 -0.01062 3.13382 3.13094 -0.00781</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000024 0.000005 0.002649 0.000573</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.596440e-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 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 12 12 13 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">11 18 10 11 13 14 7 14 28 8 10 11 9 24 25 13 26 27 12 15 16 17 19 20 29 21 30 31 32 33 23 34 35 36 37 38 22 39 22 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4061 1.5017 1.2545 1.2467 1.258 1.2704 1.4744 1.3828 1.0221 1.5627 1.5961 1.541 1.5365 1.101 1.1029 1.5331 1.1102 1.1115 1.5006 1.4215 1.4204 1.5269 1.5232 1.4079 1.0944 1.4117 1.0936 1.1013 1.1049 1.108 1.53 1.1038 1.1016 1.1037 1.1031 1.1043 1.4161 1.0953 1.414 1.0958 1.0959 1.1057 1.1039 1.1026</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">11 7 7 14 6 6 6 8 8 10 7 7 7 9 9 24 8 8 8 13 13 26 2 2 7 1 1 3 10 10 15 4 4 9 5 5 6 12 12 20 12 12 21 13 13 13 31 31 32 1 1 1 23 23 34 14 14 14 36 36 37 15 15 22 16 16 22 20 20 21 18 18 18 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">18 14 28 28 8 10 11 10 11 11 9 24 25 24 25 25 13 26 27 26 27 27 7 12 12 3 7 7 15 16 16 9 17 17 6 19 19 20 29 29 21 30 30 31 32 33 32 33 33 23 34 35 34 35 35 36 37 38 37 38 38 22 39 39 22 40 40 21 41 41 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">116.2807 121.5241 117.2412 121.2102 111.7433 111.1595 110.1661 107.8762 107.7181 108.0299 112.7948 108.2464 107.4133 110.8051 110.7017 106.6206 113.2051 111.4742 111.2598 107.9385 106.8689 105.6949 118.6979 121.242 120.0008 123.1395 112.4586 124.3533 117.0118 123.7931 119.1554 122.206 121.5472 116.2415 121.5209 122.5508 115.9225 120.5492 118.2415 121.2087 120.2028 120.5298 119.2617 110.1984 111.8244 109.1779 110.0915 108.147 107.285 110.8419 107.9706 103.4793 111.3773 112.4466 110.3677 113.494 109.1219 108.9263 109.0744 108.8323 107.2024 120.0257 119.9148 120.0595 120.2726 119.8142 119.9132 119.7892 120.1193 120.0913 109.3551 111.3156 110.924 108.0452 108.048 109.0525</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">18 18 11 11 11 14 14 14 28 28 28 7 7 28 28 6 6 6 10 10 10 11 11 11 6 6 8 8 11 11 6 6 8 8 10 10 7 7 7 24 24 24 25 25 25 8 8 26 26 27 27 2 2 7 7 10 10 16 16 10 10 15 15 4 4 4 9 9 9 5 5 5 6 6 6 12 12 29 29 12 12 30 30 1 1 1 34 34 34 35 35 35 15 15 39 39 16 16 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 1 1 1 1 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">11 11 18 18 18 7 7 7 7 7 7 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">3 7 23 34 35 8 10 11 8 10 11 5 19 5 19 9 24 25 9 24 25 9 24 25 2 12 2 12 2 12 1 3 1 3 1 3 13 26 27 13 26 27 13 26 27 4 17 4 17 4 17 15 16 15 16 20 29 20 29 21 30 21 30 31 32 33 31 32 33 36 37 38 36 37 38 22 39 22 39 22 40 22 40 42 43 44 42 43 44 42 43 44 21 41 21 41 20 41 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">2.1241 179.6877 85.1598 -37.0834 -154.0843 -72.419 48.1605 167.8774 109.3613 -130.0592 -10.3423 -1.6907 179.1677 176.4586 -2.683 -60.4921 176.536 61.7619 177.0309 54.059 -60.7151 60.6425 -62.3294 -177.1035 -140.1373 42.628 -17.3024 165.4629 98.8825 -78.3522 0.722 178.2509 -121.3935 56.1354 122.3187 -60.1524 174.3526 52.4314 -65.2776 -64.1136 173.9652 56.2562 53.9657 -67.9554 174.3356 5.8776 -173.3008 129.7567 -49.4217 -116.9593 63.8623 21.1057 -156.579 -161.7314 20.5839 -178.3199 1.9653 -0.5231 179.7621 177.5691 -1.5578 -0.0689 -179.1958 20.0754 142.8694 -98.5656 -160.7403 -37.9463 80.6186 174.1928 52.3322 -64.3982 -6.6753 -128.5359 114.7337 0.5503 -179.4112 -179.7435 0.295 0.6336 -179.3642 179.7715 -0.2263 176.8954 57.5877 -64.0356 -62.8699 177.8224 56.199 61.6094 -57.6983 -179.3216 0.0172 179.8539 179.9786 -0.1846 -0.6084 179.5549 179.3894</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="O"
                                 id="a1"
                                 x3="0.826658"
                                 y3="-2.337315"
                                 z3="0.101403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.42569"
                                 y3="1.731711"
                                 z3="1.750179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.413635"
                                 y3="-1.694298"
                                 z3="1.879837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.181764"
                                 y3="0.082327"
                                 z3="2.198417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.390106"
                                 y3="2.184254"
                                 z3="-1.527203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.303582"
                                 y3="-0.075333"
                                 z3="-1.180121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.418804"
                                 y3="0.006174"
                                 z3="0.291167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.791408"
                                 y3="0.541224"
                                 z3="0.75304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.979695"
                                 y3="-0.198941"
                                 z3="0.143735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.704233"
                                 y3="0.955657"
                                 z3="0.878098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.196684"
                                 y3="-1.397559"
                                 z3="0.88494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.070266"
                                 y3="0.800881"
                                 z3="0.295969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.225724"
                                 y3="-0.056098"
                                 z3="0.998322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.365091"
                                 y3="1.062483"
                                 z3="-2.000729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.52592"
                                 y3="1.743963"
                                 z3="-0.634605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.901608"
                                 y3="-0.243645"
                                 z3="0.718351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.528412"
                                 y3="-0.124367"
                                 z3="0.251169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.709421"
                                 y3="-3.747397"
                                 z3="0.492929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.347194"
                                 y3="0.766069"
                                 z3="-3.472925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.816551"
                                 y3="1.627804"
                                 z3="-1.15742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.192324"
                                 y3="-0.350926"
                                 z3="0.192984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.648552"
                                 y3="0.58134"
                                 z3="-0.745144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.641597"
                                 y3="-4.282619"
                                 z3="0.073613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.842917"
                                 y3="0.513503"
                                 z3="1.868865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.84616"
                                 y3="1.626649"
                                 z3="0.500815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.161374"
                                 y3="0.156766"
                                 z3="-0.88856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.75684"
                                 y3="-1.287167"
                                 z3="0.04343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.367358"
                                 y3="-1.013548"
                                 z3="-1.579601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.870024"
                                 y3="2.564209"
                                 z3="-0.944711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.548737"
                                 y3="-0.960636"
                                 z3="1.464872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.376181"
                                 y3="-0.224532"
                                 z3="0.946781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.57313"
                                 y3="-0.965434"
                                 z3="-0.448867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.701105"
                                 y3="0.795554"
                                 z3="-0.324738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.880221"
                                 y3="-3.820614"
                                 z3="1.582784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.552538"
                                 y3="-4.187088"
                                 z3="-0.069886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.189883"
                                 y3="0.141803"
                                 z3="-3.794253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.407939"
                                 y3="1.708997"
                                 z3="-4.043407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.582057"
                                 y3="0.267467"
                                 z3="-3.783621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.176046"
                                 y3="2.359131"
                                 z3="-1.879663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.845277"
                                 y3="-1.157718"
                                 z3="0.521837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.656003"
                                 y3="0.496218"
                                 z3="-1.150142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.706048"
                                 y3="-5.367713"
                                 z3="0.226499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.852036"
                                 y3="-4.083025"
                                 z3="-0.984334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.453086"
                                 y3="-3.824312"
                                 z3="0.659693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                        </bondArray>
                        <formula concise="C17H21NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.1855999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21NO5/c1-4-23-16(22)17(18-13(3)20,11-10-12(2)19)15(21)14-8-6-5-7-9-14/h5-9,18H,4,10-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,17,19,18,22,20,21,15,16,9,8,13,14,12,10,11,7,6,4,5,2,3,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:44OO1O1O1O1NCCCC3C3C3C3C3C3C3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s2s7;s1s3s7;s10;s4s9;s5s6;s12;s12;s13;s1;s14;s15;s16;s20s21;s18;s8;s8;s9;s9;s6;s15;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 4.565502 0.000000 2.261554 3.428483 0.000000 4.637766 4.914267 4.937163 0.000000 4.825715 3.407573 5.224661 5.716206 0.000000 2.651881 3.519077 3.535363 5.145840 2.287725 0.000000 2.386272 2.412336 2.471524 4.219392 2.837486 1.478042 0.000000 3.105054 2.706856 3.336082 2.830813 3.140494 2.516124 1.543906 0.000000 3.034799 4.231398 4.094488 2.397040 3.895847 2.988219 2.573319 1.526801 0.000000 3.713563 1.200155 2.847839 5.136041 2.914190 2.512946 1.583420 2.532907 3.929849 0.000000 1.376204 3.305801 1.204310 4.449286 4.322642 2.454422 1.540250 2.513846 3.119490 2.519786 0.000000 4.275313 2.384492 3.388065 6.574459 3.360224 2.929462 2.612863 3.897289 5.150235 1.492942 3.212334 0.000000 4.190712 5.039564 4.998442 1.208852 5.109738 4.486556 3.872543 2.518502 1.517666 5.034141 4.248004 6.392746 0.000000 4.023758 3.891338 4.823386 5.758518 1.217876 1.404210 2.524175 3.144731 3.609165 3.072867 3.795689 3.357711 5.014979 0.000000 5.332759 3.177784 4.754556 7.468606 3.081200 3.407860 3.542367 4.691637 5.890033 2.495644 4.426144 1.401068 7.175749 3.269351 0.000000 4.320191 3.331197 3.105391 7.243688 4.666111 3.729044 3.357087 4.758321 5.909476 2.508446 3.310390 1.400204 7.135294 4.446424 2.433561 0.000000 5.198659 6.414311 6.358079 2.376543 5.907159 5.417550 5.111432 3.828849 2.552070 6.356521 5.518153 7.654933 1.503294 5.756695 8.315499 8.443798 0.000000 1.468117 5.734961 2.720291 5.443587 6.274343 4.055596 3.770207 4.430646 4.227011 4.926001 2.436865 5.334068 5.123036 5.428797 6.472542 5.036529 6.033860 0.000000 4.757804 5.367553 5.940061 6.880084 2.408096 2.442705 3.840697 4.471587 4.576192 4.480273 4.867743 4.477710 5.975868 1.501846 4.155373 5.398243 6.442575 6.019184 0.000000 6.234276 4.467982 5.642794 8.810402 4.259382 4.458328 4.760916 6.023265 7.156742 3.779106 5.424953 2.417778 8.494759 4.303125 1.397339 2.803205 9.611585 7.218093 4.841583 0.000000 5.398547 4.577091 4.350702 8.621764 5.512245 4.708985 4.625977 6.075742 7.173798 3.787257 4.564826 2.416691 8.461621 5.251679 2.801850 1.397665 9.723550 5.971021 5.940858 2.424906 0.000000 6.262037 5.038110 5.477552 9.321376 5.345000 5.014385 5.204119 6.612053 7.719397 4.281668 5.481745 2.789207 9.066354 5.190820 2.422701 2.423681 10.249939 6.998476 5.694944 1.399030 1.399053 0.000000 2.437366 6.247372 3.164462 6.843417 6.741474 4.490709 4.423294 5.445236 5.458489 5.300062 3.111999 5.285122 6.512248 5.821205 6.353891 4.672970 7.442553 1.512461 6.248591 6.821208 5.299068 6.354852 0.000000 3.504835 2.577731 3.156982 2.400984 4.054053 3.465919 2.185088 1.117357 2.185387 2.768590 2.707462 4.227244 2.600011 4.178410 5.183448 4.940392 4.075131 4.618797 5.552990 6.513804 6.322970 6.998344 5.691970 0.000000 4.112411 2.594851 4.247006 3.274420 2.558100 2.846372 2.169617 1.115689 2.178345 2.664034 3.466144 4.007773 2.956599 2.961346 4.518631 5.107506 4.085017 5.492960 4.333371 5.900512 6.361513 6.695250 6.425798 1.763708 0.000000 3.556876 4.723391 4.885811 3.252101 3.492635 2.881988 2.989335 2.172433 1.106873 4.324607 3.788221 5.402597 2.176804 3.142681 5.910076 6.285081 2.642137 4.812803 3.869083 7.136363 7.450125 7.822773 5.924230 3.077171 2.412614 0.000000 2.198130 4.706922 3.686470 2.924020 4.485430 2.997348 2.683378 2.186005 1.115330 4.207845 2.697170 5.265422 2.141254 3.926819 6.128216 5.793314 3.012785 3.232136 4.731482 7.290306 7.013544 7.678086 4.530234 2.722110 3.086886 1.765558 0.000000 2.188399 4.387802 3.611244 5.479421 3.198312 1.021714 2.131256 3.144272 3.233849 3.326614 2.500111 3.570984 4.738078 2.118315 4.107060 4.069333 5.547868 3.447654 2.598484 4.965891 4.936783 5.329103 3.799728 4.049824 3.672278 3.107040 2.901503 0.000000 5.691343 3.168846 5.313570 7.256937 2.364709 3.427413 3.648242 4.514522 5.686782 2.696134 4.828510 2.165343 6.913720 2.892420 1.095066 3.422570 7.962124 6.968265 3.813296 2.170499 3.896850 3.419330 7.030297 5.089945 4.096167 5.577984 6.100606 4.267237 0.000000 3.891990 3.440561 2.295456 6.850219 5.242103 3.989420 3.334457 4.647488 5.734906 2.723725 2.839817 2.167536 6.850488 4.959213 3.423913 1.093566 8.210527 4.396169 5.979111 3.896638 2.165831 3.416297 4.075335 4.650045 5.190238 6.276352 5.502387 4.216068 4.323341 0.000000 5.997976 7.123046 7.009451 2.544842 6.910567 6.436026 5.997783 4.652318 3.490223 7.178428 6.290151 8.533317 2.157659 6.817435 9.253278 9.280620 1.101191 6.687954 7.540807 10.571215 10.596107 11.182879 8.153508 4.684594 4.913944 3.721404 3.878771 6.565905 8.908126 8.970197 0.000000 4.971303 6.935145 6.464941 3.168882 6.160120 5.393992 5.297051 4.244528 2.768500 6.697515 5.556253 7.880111 2.176408 5.800379 8.542245 8.585136 1.095191 5.681722 6.281197 9.766936 9.805799 10.342295 7.063960 4.633964 4.638006 2.696151 2.877040 5.327376 8.252562 8.344288 1.772473 0.000000 5.810051 6.535999 6.960572 3.030413 5.619708 5.533839 5.376352 4.063498 2.935057 6.519264 6.047455 7.796122 2.156977 5.599397 8.287306 8.727808 1.098975 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4.384646 2.629842 4.832284 6.546071 7.036284 5.624094 5.728529 6.686491 5.722039 0.000000 5.807531 5.853298 6.880568 7.473164 2.560756 3.375371 4.657065 5.126752 5.271273 5.101535 5.829573 5.079012 6.565826 2.142977 4.497631 6.118844 6.929924 7.102216 1.103745 5.116818 6.584278 6.141519 7.345124 6.200268 4.767097 4.465858 5.585389 3.672089 3.939850 6.797795 8.016260 6.837580 6.533030 7.902764 7.201583 1.769071 0.000000 4.884954 5.726378 5.995969 7.649382 3.116183 2.771296 4.204033 5.127336 5.322381 4.713826 5.017391 4.375197 6.788699 2.169757 3.984338 5.090118 7.332864 6.006324 1.099383 4.382853 5.406461 5.085985 5.965323 6.155618 5.108816 4.733594 5.311444 2.720311 3.872117 5.737835 8.428276 7.108232 7.191722 6.902823 6.179918 1.776422 1.767934 0.000000 7.142008 5.256860 6.687291 9.574318 4.583073 5.146168 5.600139 6.770998 7.864000 4.650642 6.393475 3.405265 9.203579 4.724180 2.156738 3.892083 10.241324 8.172311 5.053319 1.088903 3.411823 2.161235 7.773060 7.327054 6.516914 7.724664 8.065896 5.666350 2.496784 4.985469 11.225578 10.399343 10.120310 8.703081 8.885097 6.113542 5.110517 4.573497 0.000000 5.808533 5.421289 4.665998 9.264777 6.540380 5.529825 5.396147 6.854593 7.892554 4.662780 5.060705 3.404088 9.150064 6.200046 3.890569 2.156849 10.428543 6.128780 6.827945 3.411351 1.088763 2.160617 5.257075 7.024201 7.247653 8.235505 7.618255 5.622134 4.985543 2.490432 11.268209 10.465297 10.759095 6.402964 7.103468 7.532632 7.527004 6.224401 4.310835 0.000000 7.184718 6.106921 6.439065 10.400279 6.288646 5.987004 6.262651 7.686876 8.759717 5.370742 6.479344 3.878346 10.127659 6.107187 3.408822 3.409598 11.288930 7.824741 6.442555 2.159658 2.159629 1.089140 7.034140 8.083842 7.764405 8.827785 8.682223 6.224525 4.318845 4.314606 12.234787 11.345556 11.390996 8.296153 8.663912 7.347318 6.827387 5.721229 2.488558 2.487628 0.000000 3.398257 7.266500 4.038937 7.581695 7.830021 5.568413 5.490732 6.436619 6.348839 6.356854 4.124390 6.318027 7.289125 6.888781 7.391168 5.596291 8.146274 2.167939 7.240051 7.779956 6.109288 7.202684 1.097705 6.616894 7.450511 6.835216 5.354994 4.834558 8.101973 4.934714 8.782317 7.698328 8.907375 2.597936 2.565722 7.079249 8.339837 6.917492 8.728168 5.911387 7.796338 0.000000 2.654118 6.439758 3.755221 7.267682 6.412208 4.175570 4.468052 5.602673 5.571428 5.373901 3.435946 5.193823 6.777220 5.384302 6.072725 4.673406 7.609702 2.175569 5.580766 6.436760 5.145111 6.018891 1.096984 6.044136 6.487396 5.838875 4.679434 3.356032 6.724849 4.315868 8.418093 7.161624 8.196295 3.108001 2.574688 5.469392 6.670306 5.180316 7.304247 5.174161 6.638905 1.771398 0.000000 2.778503 5.754485 2.665740 7.027164 6.654527 4.530523 4.279300 5.439978 5.749702 4.843200 2.943061 4.680344 6.823708 5.853578 5.816517 3.863008 7.911877 2.170291 6.433594 6.213971 4.448107 5.620884 1.100931 5.580535 6.373636 6.288029 4.953823 4.028504 6.600087 3.170080 8.621964 7.666146 8.572906 2.509269 3.114108 6.523265 7.496671 6.102818 7.217881 4.317023 6.293409 1.768561 1.769468 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3607464 0.1884975 0.1603628</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-14.03147 -10.05219 -10.01177 -9.99506 -9.98867 -9.97780 -9.97492 -9.91301 -9.90894 -9.90807 -9.90550 -9.90516 -9.90451 -9.90442 -9.90339 -9.90261 -9.90055 -9.89621 -1.05683 -0.99566 -0.98547 -0.98241 -0.97499 -0.86063 -0.78745 -0.74865 -0.72341 -0.70801 -0.69342 -0.68095 -0.67797 -0.65645 -0.62296 -0.58609 -0.56879 -0.55146 -0.53628 -0.52737 -0.50566 -0.49481 -0.48107 -0.45786 -0.45272 -0.44223 -0.43819 -0.43274 -0.43070 -0.41953 -0.41878 -0.41359 -0.41029 -0.39572 -0.39491 -0.38728 -0.38086 -0.37620 -0.37467 -0.36943 -0.36684 -0.35734 -0.35521 -0.35150 -0.34149 -0.33881 -0.33148 -0.32957 -0.32447 -0.32014 -0.31623 -0.31134 -0.30130 -0.29724 -0.28068 -0.25798 -0.23816 -0.23065 -0.22982 -0.21909 -0.20320 -0.20193</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="187">-0.06890 -0.06355 -0.05320 -0.03722 -0.03661 -0.02846 0.03445 0.05903 0.07060 0.07797 0.08829 0.09106 0.09733 0.10642 0.10848 0.11785 0.11951 0.12408 0.13067 0.13430 0.13556 0.13919 0.14906 0.15303 0.15320 0.15563 0.15792 0.16221 0.16718 0.17243 0.17847 0.18358 0.18586 0.18701 0.19012 0.19876 0.20535 0.21327 0.21850 0.22331 0.22924 0.23447 0.24141 0.24635 0.24737 0.25736 0.26019 0.26177 0.26562 0.27095 0.27278 0.28331 0.28681 0.29062 0.29389 0.30600 0.31263 0.31959 0.33059 0.33618 0.33918 0.34710 0.35265 0.36028 0.36192 0.36969 0.37148 0.37402 0.38701 0.40035 0.40480 0.40848 0.41448 0.41855 0.42140 0.42526 0.43261 0.44066 0.45042 0.46162 0.47193 0.47702 0.48379 0.49861 0.50190 0.52078 0.53058 0.53313 0.54537 0.55748 0.56759 0.57386 0.58017 0.59147 0.59376 0.60614 0.62321 0.62992 0.63744 0.64011 0.66238 0.66996 0.68593 0.68905 0.72265 0.74315 0.74716 0.75962 0.76794 0.77876 0.80509 0.81797 0.81990 0.83137 0.83871 0.85398 0.87394 0.87612 0.88395 0.89267 0.89946 0.90583 0.91747 0.93069 0.95009 0.96518 0.97575 0.98955 0.99840 1.01161 1.01970 1.03190 1.04581 1.05983 1.06401 1.06621 1.06854 1.08073 1.09119 1.09664 1.10801 1.11942 1.13888 1.14180 1.14575 1.16457 1.19772 1.22020 1.22251 1.24493 1.26963 1.29023 1.31695 1.33852 1.35733 1.39708 1.46580 1.51356 1.54037 1.64026 1.70538 1.73780 1.74949 1.80669 22.32613 22.42000 22.44162 22.45998 22.47146 22.54343 22.56139 22.59959 22.60372 22.61333 22.62256 22.62522 22.66373 22.68744 22.69400 22.70414 22.80707 31.52705 41.50158 41.53295 41.53875 41.56976 41.58508</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="272">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-124.0402 -128.4608 -142.9078</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.3584 -7.0397 -3.9076</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.7627 3.3421 -11.1049 -2.3584 -7.0397 -3.9076</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-30.0088 -20.5604 -63.8747 -1.7550 11.5390 -61.7784 -33.0698 19.4587 -0.8065 11.1976</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5324.1682 -2226.4399 -1589.2778 256.5409 -407.0071 198.6929 225.9906 -391.1094 231.2645 -1337.0498 -1371.7085 -695.7638 16.4427 -65.0039 58.1855</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="O"
                                 id="a1"
                                 x3="0.364827"
                                 y3="-2.433312"
                                 z3="-0.102897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.455322"
                                 y3="1.684844"
                                 z3="1.668816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.451652"
                                 y3="-1.616498"
                                 z3="2.081886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.471278"
                                 y3="1.586849"
                                 z3="1.403173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.240035"
                                 y3="2.144584"
                                 z3="-1.585148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.555352"
                                 y3="-0.126483"
                                 z3="-1.260104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.564831"
                                 y3="-0.010606"
                                 z3="0.209678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.888242"
                                 y3="0.636767"
                                 z3="0.730822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.136475"
                                 y3="-0.177986"
                                 z3="0.358152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.653525"
                                 y3="0.88246"
                                 z3="0.725067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.439751"
                                 y3="-1.405108"
                                 z3="0.85332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.017839"
                                 y3="0.708685"
                                 z3="0.124751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.448037"
                                 y3="0.5159"
                                 z3="0.743632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.406524"
                                 y3="0.983027"
                                 z3="-2.071887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.94806"
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                                 x3="-2.431461"
                                 y3="-0.457634"
                                 z3="-0.572402">
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.733077"
                                 y3="-0.155608"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.248108"
                                 y3="-3.831616"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.434706"
                                 y3="0.719271"
                                 z3="-3.571788">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.260057"
                                 y3="1.66565"
                                 z3="-0.181902">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.751099"
                                 y3="-0.561271"
                                 z3="-1.062919">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.666558"
                                 y3="0.500023"
                                 z3="-0.875741">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.211792"
                                 y3="-4.181419"
                                 z3="0.727261">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a24"
                                 x3="1.808579"
                                 y3="0.752719"
                                 z3="1.822749">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.946441"
                                 y3="1.654137"
                                 z3="0.308959">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.170898"
                                 y3="-0.393838"
                                 z3="-0.730368">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a27"
                                 x3="3.135906"
                                 y3="-1.169089"
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
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                                 y3="-1.065442"
                                 z3="-1.655916">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.614647"
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                                 z3="0.861539">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.738266"
                                 y3="-1.289919"
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.590853"
                                 y3="0.198718"
                                 z3="0.857981">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.664863"
                                 y3="-1.25713"
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                                 id="a33"
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                                 y3="0.113548"
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.870313"
                                 y3="-3.901495"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
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                                 y3="-4.45097"
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
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                                 y3="-0.323155"
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                           </atom>
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                                 id="a37"
                                 x3="1.166184"
                                 y3="1.396531"
                                 z3="-4.044099">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.555652"
                                 y3="0.960693"
                                 z3="-3.996602">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.965439"
                                 y3="2.490551"
                                 z3="-0.034694">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.066477"
                                 y3="-1.468301"
                                 z3="-1.590766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.688119"
                                 y3="0.419397"
                                 z3="-1.264139">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.275624"
                                 y3="-5.232019"
                                 z3="1.065881">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.840282"
                                 y3="-4.073795"
                                 z3="-0.173798">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.616519"
                                 y3="-3.539526"
                                 z3="1.527144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                        </bondArray>
                        <formula concise="C17H21NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.1855999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21NO5/c1-4-23-16(22)17(18-13(3)20,11-10-12(2)19)15(21)14-8-6-5-7-9-14/h5-9,18H,4,10-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,17,19,18,22,20,21,15,16,9,8,13,14,12,10,11,7,6,4,5,2,3,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:44OO1O1O1O1NCCCC3C3C3C3C3C3C3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s2s7;s1s3s7;s10;s4s9;s5s6;s12;s12;s13;s1;s14;s15;s16;s20s21;s18;s8;s8;s9;s9;s6;s15;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.010238 6.170345 10.307510 9.689816 10.585397 8.456035 4.908585 4.394693 2.787894 3.477358 5.474310 9.049968 7.777749 1.789058 1.782108 0.000000 2.120449 5.750815 2.438278 6.564504 6.746513 4.595254 4.063562 4.690894 4.468363 5.058443 2.579785 5.574475 5.715811 5.976819 6.909695 5.140381 6.231860 1.103811 6.758553 7.722269 6.188216 7.412478 2.188689 4.772212 5.752259 4.678404 3.581779 4.132878 7.441392 4.229189 7.054769 5.570382 6.789431 0.000000 2.059077 6.564574 3.756347 7.350176 6.720085 4.416157 4.479769 5.345695 4.985381 5.604898 3.291830 5.841119 6.336862 5.699697 7.228489 5.062981 6.666781 1.101601 6.084527 7.861286 5.932295 7.300170 2.200315 5.760688 6.273361 4.777014 4.283991 3.620681 7.927815 3.992053 7.624797 5.964898 6.959762 1.810618 0.000000 4.295698 5.965236 6.056871 6.733976 3.366441 2.581395 4.054178 4.813097 4.853550 4.899897 4.813642 4.902569 5.979830 2.208768 5.899943 4.513304 6.499694 5.538360 1.103719 6.462171 5.237332 6.171624 6.266751 5.862665 4.756739 3.971965 5.358865 2.298433 6.465557 4.059776 7.555659 6.544860 6.056534 6.291547 5.384601 0.000000 5.553642 5.945570 6.864152 6.374373 2.731991 3.231611 4.520650 4.888607 5.073555 5.130356 5.688726 5.290599 5.870982 2.153529 6.008286 5.332321 6.467958 6.943527 1.103095 6.665814 6.074544 6.697991 7.715839 5.936924 4.429929 4.266745 5.875858 3.470796 6.320281 5.165456 7.408925 6.804375 5.892478 7.560248 6.921872 1.797433 0.000000 5.246664 5.712392 6.678667 7.404030 2.801754 3.147173 4.460010 5.331612 5.821707 4.723331 5.487221 4.380302 6.906849 2.151931 4.999581 4.153968 7.678281 6.574609 1.104337 5.363908 4.597145 5.181846 7.013324 6.284718 5.027842 5.137141 6.462456 3.317032 5.542084 4.144840 8.672953 7.888030 7.265841 7.359733 6.627995 1.795735 1.776776 0.000000 7.256777 4.887971 7.119876 9.588314 5.442478 6.231343 6.074486 7.141111 8.539112 4.664311 6.721667 3.448016 9.649796 5.939762 2.172565 3.924534 11.024983 8.207846 6.694030 1.095306 3.441727 2.181489 7.693219 7.235847 6.970780 8.660464 8.934632 6.829580 2.521269 5.018016 11.815128 11.277062 11.159535 8.763969 8.950336 7.368613 7.407362 6.122369 0.000000 4.772992 5.797209 5.824416 9.549391 5.621300 4.824015 5.178367 6.729024 7.572696 4.747357 5.126758 3.446619 9.048945 5.123302 3.918888 2.175268 10.059747 5.319098 5.382432 3.441514 1.095805 2.178452 4.569845 7.148517 7.036601 7.367113 7.614247 4.719582 5.013042 2.491033 11.061374 9.918834 10.133863 6.236054 5.732072 5.379700 6.450337 4.900403 4.347643 0.000000 6.791508 6.130721 7.282687 10.568388 6.182421 6.267291 6.438665 7.837625 8.992339 5.433093 6.735224 3.934928 10.333543 6.173719 3.439047 3.442891 11.537451 7.495802 6.550126 2.182601 2.180423 1.095874 6.720913 8.114213 7.892130 8.912263 9.214360 6.507341 4.355073 4.337721 12.462954 11.584517 11.613108 8.274695 8.062143 6.914019 7.460860 5.839655 2.514653 2.509942 0.000000 3.448171 6.991383 4.133732 8.923991 7.983699 5.901626 5.602099 6.675700 6.746166 6.155487 4.199160 6.060411 8.118049 7.162542 7.233631 5.178290 8.690982 2.164392 7.736347 7.618507 5.698742 6.937192 1.105667 6.775120 7.640273 6.812200 6.000903 5.331104 8.003369 4.353690 9.561255 8.033111 9.148325 2.539902 2.546257 7.206318 8.718486 8.030988 8.629258 5.386298 7.539072 0.000000 2.749312 6.202843 4.047144 8.623544 6.707298 4.743458 4.737206 6.075329 6.342587 5.175018 3.657241 4.795077 7.839000 5.849985 5.964196 3.685783 8.538182 2.187947 6.300427 6.228692 4.096289 5.422210 1.103852 6.371469 6.883424 6.242097 5.854170 4.168453 6.852757 2.839382 9.508047 8.031296 8.832286 3.109989 2.550738 5.816835 7.344558 6.450594 7.271629 3.708415 6.015269 1.788051 0.000000 2.794007 5.353737 2.878039 7.959671 6.741088 4.912703 4.352848 5.509892 5.937799 4.596156 3.039412 4.491666 7.337521 6.123661 5.601785 3.817105 8.189037 2.182044 6.952985 6.083008 4.487189 5.603084 1.102562 5.499277 6.415044 6.157197 5.352363 4.617817 6.310509 3.184198 9.043407 7.726074 8.683742 2.519912 3.112886 6.660670 7.946499 7.203415 7.072230 4.473660 6.327895 1.787038 1.796863 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3473217 0.1823780 0.1539469</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= 263 263 264 264 264 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="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= 16290 NPrTT= 83167 LenC2= 14305 LenP2D= 44674.</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= 272 RedAO= T EigKep= 9.52D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 264 264 264 264 264 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">-1089.32703581454</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.12190322086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.205132593677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.67000528460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.548102063740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.69732697471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027321690107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.87192375721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174596782496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.88556284934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013639092130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.88808778741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002524938071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.88829533106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000207543656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.88831555679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020225732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.88842073071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105173920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.88842027526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000455453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.88842125107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000975809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.88842148198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000230910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.88842153036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.88842153417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.88842153455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.88842153457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.88842153457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1089.88842153</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.085969742148e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.621073907549e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.407677212270e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=699679682.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      243854 IEndB=      243854 NGot=   939524096 MDV=   250017487</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   250017487 LenY=   249943062</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  37128 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.16277824e-01 -2.51189932e+00 -2.63877909e+00</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">8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009096327 0.004503215 -0.017101180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014051899 0.052060895 0.056432186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032142433 -0.009856061 0.059956336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003904205 0.009073715 0.075935307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002678766 0.067566466 0.026329450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003508099 0.000973877 -0.003602577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004710587 0.004906059 -0.001689464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002226541 0.010675937 0.012551650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006393502 -0.001870663 -0.008046644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006159243 -0.047684833 -0.049198037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023851405 0.020480582 -0.047487293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005720505 0.002573792 0.001982972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004743840 -0.009068298 -0.066662694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003388320 -0.070410075 -0.008316680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003828804 0.011408069 -0.003891129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000960450 -0.010428577 0.007095252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018396378 -0.000797740 0.001466281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009671424 -0.006602711 0.000367957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000458878 0.005142117 -0.017870030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002644327 0.006298670 -0.005856248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005940913 -0.006282216 0.002278080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010919339 -0.001769685 -0.004486047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010983066 -0.004188469 0.001359262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000361535 -0.002700684 -0.007461565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002315341 -0.007268231 -0.000119072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003129826 -0.000619690 0.000893225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002968468 0.003495357 0.001404009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000346505 0.000377741 -0.002380830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000425158 -0.000357427 0.000879118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000340701 0.000578953 0.000443743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000202985 0.000016192 0.002809171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003060703 -0.004236147 -0.005919118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002188809 0.004185003 -0.004206910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000536771 -0.002335195 -0.001120471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002772368 -0.005855736 0.003901197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004046318 -0.004782203 0.000525002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000221987 0.000072092 0.002901593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003298926 -0.003252714 0.001321237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001525053 0.003147633 -0.003072508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003000615 -0.003347411 0.001710760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004435842 -0.000392442 -0.001731867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001501185 -0.004873054 0.001008774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001848353 0.000546310 -0.005334860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005553 0.000897591 0.002002660</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.075935307</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017951350</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">-1089.91972916868</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.91974239172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013223047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.91974231177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000079949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.91974243077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.91974245296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.91974245634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.91974245658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.91974245655</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">-1089.91974245660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</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">-1089.91974246</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">1.084688544228e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.562822855244e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.379422906610e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=699679682.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      243854 IEndB=      243854 NGot=   939524096 MDV=   250017487</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   250017487 LenY=   249943062</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  37128 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="272">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
                     <array dataType="xsd:string" dictRef="x:label" size="272">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="272">-18.832783 -18.782644 -18.759756 -18.755000 -18.738821 -14.038665 -10.052134 -10.009448 -9.998962 -9.992273 -9.983896 -9.979565 -9.926316 -9.920849 -9.920673 -9.918897 -9.915489 -9.913472 -9.912558 -9.912089 -9.910263 -9.902460 -9.898917 -1.030926 -0.962123 -0.955719 -0.951581 -0.951247 -0.861273 -0.787917 -0.744571 -0.720948 -0.706242 -0.694352 -0.685910 -0.673606 -0.654387 -0.616585 -0.588891 -0.570099 -0.557793 -0.540554 -0.527433 -0.507044 -0.497668 -0.478422 -0.462106 -0.444423 -0.440390 -0.432215 -0.431416 -0.426375 -0.413839 -0.410589 -0.408336 -0.406056 -0.398337 -0.384738 -0.382792 -0.381621 -0.378322 -0.374573 -0.367882 -0.362487 -0.354786 -0.350448 -0.346758 -0.342891 -0.333901 -0.325902 -0.322780 -0.318725 -0.315848 -0.312439 -0.309776 -0.305660 -0.299640 -0.281534 -0.254277 -0.241509 -0.237358 -0.230892 -0.209607 -0.205373 -0.199405 -0.097956 -0.068798 -0.061013 -0.046103 -0.030698 -0.015629 0.019312 0.056118 0.067131 0.072378 0.083353 0.089982 0.094609 0.100618 0.104713 0.107957 0.113818 0.119328 0.129248 0.131174 0.132531 0.138822 0.143474 0.144516 0.148656 0.151261 0.156546 0.158189 0.160231 0.166049 0.168086 0.172536 0.177685 0.183346 0.189174 0.191633 0.200076 0.208729 0.214924 0.217233 0.223058 0.229767 0.237529 0.240948 0.249489 0.251643 0.255298 0.258373 0.262300 0.265660 0.268273 0.271803 0.275061 0.283832 0.288144 0.296203 0.301261 0.311712 0.312195 0.332633 0.337034 0.341903 0.347934 0.352237 0.356458 0.359330 0.370671 0.373833 0.379145 0.393243 0.395386 0.397001 0.405539 0.407587 0.412505 0.416049 0.419945 0.425779 0.440168 0.446421 0.451527 0.471483 0.481269 0.486124 0.496684 0.505297 0.507342 0.517759 0.525368 0.529917 0.546044 0.556037 0.563315 0.569803 0.596958 0.602976 0.610794 0.619914 0.633617 0.643443 0.655504 0.664961 0.686357 0.708835 0.717293 0.725172 0.743890 0.751876 0.772044 0.788354 0.791161 0.802813 0.817690 0.826180 0.844393 0.849949 0.857197 0.861036 0.879501 0.885156 0.898404 0.909812 0.912643 0.921264 0.937198 0.952678 0.972607 0.982441 0.990054 0.995888 0.996660 1.010264 1.046518 1.052504 1.061911 1.066296 1.077607 1.084747 1.086354 1.093517 1.104119 1.114225 1.122404 1.142497 1.165932 1.182231 1.203117 1.208966 1.216456 1.241414 1.270400 1.288794 1.299103 1.308221 1.355560 1.409301 1.481237 1.515232 1.522940 1.632028 1.707004 1.724545 1.744067 1.805702 22.315531 22.409032 22.435370 22.465039 22.468743 22.524176 22.550006 22.592092 22.601296 22.607014 22.612581 22.618121 22.667407 22.677757 22.696187 22.700401 22.774245 31.526411 41.498154 41.521478 41.539935 41.569954 41.581278</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="272">29.115879 29.116229 29.116140 29.117109 29.117121 22.044150 15.955288 15.958065 15.954962 15.957405 15.957359 15.959704 15.953149 15.955943 15.953722 15.955466 15.955522 15.954267 15.955312 15.956705 15.955072 15.954774 15.955960 2.473123 2.548770 2.698405 2.623184 2.638287 2.114643 1.511627 1.626994 1.521667 1.581089 1.593649 1.616274 1.467717 1.522910 1.580082 1.551044 1.552485 1.456587 1.612546 1.726376 1.430082 1.417234 1.465129 1.455000 1.473782 1.348646 1.356780 1.672890 1.223427 1.486882 1.361913 1.755105 1.138602 1.337148 1.292703 1.264081 1.314892 1.367847 1.719473 1.361915 1.319198 1.592460 1.683620 1.936139 1.523163 1.493468 1.397815 1.479194 1.558955 1.609916 1.579157 1.625095 1.545415 1.526075 2.303846 2.375343 1.546422 1.441813 1.694989 2.354168 2.307876 2.313852 1.914325 2.203500 2.053601 1.434641 2.104619 1.810955 2.017518 1.455853 1.035556 1.359098 1.126227 1.560517 1.436821 1.562011 1.255321 1.544290 1.326592 1.102416 1.499501 1.349777 1.261700 1.185750 1.174246 1.421540 1.178915 1.333386 1.353721 1.331434 1.201363 1.333239 1.508727 1.344115 1.424370 1.416952 1.569694 1.658562 1.398102 1.448514 1.631009 1.429551 1.802515 1.614689 1.610809 1.431458 1.429251 1.432960 1.240655 1.422282 1.618078 1.459916 1.594794 1.545633 1.463844 1.677809 1.748958 1.525713 1.459960 1.853516 1.675591 1.831954 1.863230 1.743014 1.591531 1.810243 1.687104 1.954099 1.880979 1.950159 1.991795 2.157623 2.109353 1.999529 1.991056 2.018357 1.822850 2.119351 2.204449 2.473866 2.069643 1.927430 2.446938 2.231523 2.109274 2.117218 2.836524 2.767592 2.427073 2.351459 2.197112 1.974827 2.545400 2.296276 2.111138 2.081218 2.186958 2.445130 2.779078 1.888848 2.502924 2.106616 2.237901 2.581915 2.422253 2.488320 2.477658 2.446263 2.559470 2.715217 2.713434 2.484732 2.613948 2.580749 2.683869 2.700527 2.891803 2.596604 2.881547 2.971192 2.662051 2.904186 2.864467 2.866424 2.831270 2.795675 2.880635 2.754044 2.917374 2.863204 2.839089 2.930389 2.924053 2.901997 2.797077 2.610386 2.552842 2.655854 2.675613 2.653890 2.729864 2.898058 2.832554 2.742723 2.648846 2.800693 2.767405 2.882783 2.672798 2.760751 2.727495 2.790061 2.883197 2.968781 3.055653 2.832444 3.224635 2.943142 3.254664 3.116420 3.744005 5.077004 5.183713 5.144066 5.132174 5.365437 57.409653 57.405420 57.410694 57.403559 57.406403 57.411500 57.405303 57.389637 57.398589 57.386825 57.385599 57.404337 57.403875 57.395322 57.394374 57.383453 57.381905 80.073417 105.846464 105.846126 105.842243 105.843303 105.839001</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.084688544228D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT17566.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-13T09:51:02.000+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">O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.293873 -0.094732 -0.184355 -0.170140 -0.240608 -0.449518 0.191494 -0.456998 -0.532901 -0.007539 0.177990 0.333241 0.229647 0.252462 -0.374043 -0.397201 -0.809374 -0.258912 -0.824438 -0.265547 -0.250158 -0.235018 -0.676527 0.287169 0.278935 0.238087 0.268015 0.326376 0.291580 0.279866 0.254928 0.237354 0.246071 0.240934 0.220895 0.235833 0.261335 0.252676 0.236497 0.233718 0.232297 0.231572 0.224490 0.258419</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-14.03866 -10.05213 -10.00945 -9.99896 -9.99227 -9.98390 -9.97957 -9.92632 -9.92085 -9.92067 -9.91890 -9.91549 -9.91347 -9.91256 -9.91209 -9.91026 -9.90246 -9.89892 -1.03093 -0.96212 -0.95572 -0.95158 -0.95125 -0.86127 -0.78792 -0.74457 -0.72095 -0.70624 -0.69435 -0.68591 -0.67361 -0.65439 -0.61658 -0.58889 -0.57010 -0.55779 -0.54055 -0.52743 -0.50704 -0.49767 -0.47842 -0.46211 -0.44442 -0.44039 -0.43222 -0.43142 -0.42637 -0.41384 -0.41059 -0.40834 -0.40606 -0.39834 -0.38474 -0.38279 -0.38162 -0.37832 -0.37457 -0.36788 -0.36249 -0.35479 -0.35045 -0.34676 -0.34289 -0.33390 -0.32590 -0.32278 -0.31872 -0.31585 -0.31244 -0.30978 -0.30566 -0.29964 -0.28153 -0.25428 -0.24151 -0.23736 -0.23089 -0.20961 -0.20537 -0.19941</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="187">-0.09796 -0.06880 -0.06101 -0.04610 -0.03070 -0.01563 0.01931 0.05612 0.06713 0.07238 0.08335 0.08998 0.09461 0.10062 0.10471 0.10796 0.11382 0.11933 0.12925 0.13117 0.13253 0.13882 0.14347 0.14452 0.14866 0.15126 0.15655 0.15819 0.16023 0.16605 0.16809 0.17254 0.17768 0.18335 0.18917 0.19163 0.20008 0.20873 0.21492 0.21723 0.22306 0.22977 0.23753 0.24095 0.24949 0.25164 0.25530 0.25837 0.26230 0.26566 0.26827 0.27180 0.27506 0.28383 0.28814 0.29620 0.30126 0.31171 0.31219 0.33263 0.33703 0.34190 0.34793 0.35224 0.35646 0.35933 0.37067 0.37383 0.37914 0.39324 0.39539 0.39700 0.40554 0.40759 0.41251 0.41605 0.41995 0.42578 0.44017 0.44642 0.45153 0.47148 0.48127 0.48612 0.49668 0.50530 0.50734 0.51776 0.52537 0.52992 0.54604 0.55604 0.56332 0.56980 0.59696 0.60298 0.61079 0.61991 0.63362 0.64344 0.65550 0.66496 0.68636 0.70883 0.71729 0.72517 0.74389 0.75188 0.77204 0.78835 0.79116 0.80281 0.81769 0.82618 0.84439 0.84995 0.85720 0.86104 0.87950 0.88516 0.89840 0.90981 0.91264 0.92126 0.93720 0.95268 0.97261 0.98244 0.99005 0.99589 0.99666 1.01026 1.04652 1.05250 1.06191 1.06630 1.07761 1.08475 1.08635 1.09352 1.10412 1.11423 1.12240 1.14250 1.16593 1.18223 1.20312 1.20897 1.21646 1.24141 1.27040 1.28879 1.29910 1.30822 1.35556 1.40930 1.48124 1.51523 1.52294 1.63203 1.70700 1.72454 1.74407 1.80570 22.31553 22.40903 22.43537 22.46504 22.46874 22.52418 22.55001 22.59209 22.60130 22.60701 22.61258 22.61812 22.66741 22.67776 22.69619 22.70040 22.77424 31.52641 41.49815 41.52148 41.53993 41.56995 41.58128</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="272">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
                        <array dataType="xsd:string"
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="272">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="272">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="272">1.13239 0.85931 0.94438 0.90815 1.25392 0.98265 1.17978 0.48622 0.18729 0.38532 1.13255 0.85910 0.97944 0.86818 1.31869 1.02462 1.02069 0.41025 0.28544 0.26596 1.13254 0.85910 0.97789 0.85795 1.01821 1.29807 1.05915 0.36545 0.41516 0.20766 1.13256 0.85914 0.97947 0.86867 1.35596 1.03132 0.97444 0.44090 0.24549 0.30751 1.13252 0.85916 0.97230 0.87363 1.03875 1.07097 1.26580 0.38270 0.25329 0.40038 1.15916 0.83105 0.81713 0.76497 1.17324 0.99923 0.94085 0.50260 0.13541 0.13338 1.17439 0.81370 0.72394 0.63220 0.90820 0.87776 0.77114 0.04966 -0.02247 -0.08917 1.17426 0.81411 0.72251 0.66443 0.80693 0.91119 0.95208 0.02125 0.14844 0.21502 1.17425 0.81410 0.72281 0.65885 0.86888 0.90136 0.91523 0.07050 0.18158 0.19760 1.17465 0.81359 0.78761 0.41154 0.90020 0.76131 0.78065 0.04648 0.13592 0.09687 1.17462 0.81375 0.79583 0.30894 0.72774 0.86362 0.84488 0.18821 0.04865 0.07913 1.17436 0.81381 0.75361 0.46333 0.88444 0.90021 0.82099 -0.05846 -0.17259 0.11064 1.17471 0.81389 0.79506 0.35083 0.92781 0.79782 0.69938 0.05072 0.04635 0.12571 1.17456 0.81416 0.79561 0.23871 0.72675 0.83861 0.91117 0.14820 0.05488 0.04763 1.17441 0.81398 0.75697 0.56155 0.90208 0.91422 0.78557 0.05124 0.19021 0.20026 1.17438 0.81391 0.75418 0.56586 0.92182 0.90640 0.78448 0.05714 0.15974 0.19115 1.17421 0.81427 0.72733 0.71577 0.89278 0.91788 0.92377 0.17653 0.20398 0.22886 1.17446 0.81417 0.75192 0.61002 0.93461 0.67707 0.95632 0.10263 0.06716 0.17216 1.17418 0.81432 0.72545 0.72085 0.93990 0.93112 0.86880 0.24360 0.21338 0.15652 1.17441 0.81413 0.75452 0.53776 0.91412 0.90067 0.79245 0.07641 0.09855 0.17328 1.17440 0.81410 0.75271 0.53353 0.90233 0.90471 0.80230 0.01541 0.13636 0.23010 1.17444 0.81413 0.75811 0.54105 0.92308 0.88407 0.78653 0.14685 0.01540 0.18899 1.17422 0.81440 0.72743 0.68001 0.85798 0.92831 0.93511 0.10654 0.21339 0.21968 0.50562 0.21017 0.50562 0.21424 0.50710 0.26007 0.50754 0.24796 0.48528 0.17623 0.51043 0.21381 0.51680 0.23677 0.50510 0.23601 0.50735 0.26489 0.50213 0.25793 0.50986 0.24732 0.51573 0.25977 0.51065 0.27605 0.50371 0.23970 0.50304 0.23761 0.51525 0.25061 0.51621 0.25650 0.51551 0.25244 0.50607 0.26796 0.50900 0.27101 0.50729 0.23283</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.319413 -0.164909 -0.191184 -0.195454 -0.249497 -0.457023 0.160642 -0.430213 -0.505162 0.091178 0.154631 0.309662 0.217727 0.249712 -0.350492 -0.329055 -0.775375 -0.260524 -0.788122 -0.236288 -0.265937 -0.232654 -0.657077 0.284205 0.280138 0.232831 0.244503 0.338482 0.275756 0.246433 0.258894 0.227758 0.239944 0.242821 0.224505 0.213296 0.256583 0.259357 0.234144 0.227283 0.232050 0.225972 0.219992 0.259880</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.81155932e-01 -3.25791531e+00 -2.27065935e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2230 -8.2808 -5.7714</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.1674</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-119.5647 -131.6579 -140.6550</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.0394 -5.8364 -1.0641</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.0611 -1.0320 -10.0291 -13.0394 -5.8364 -1.0641</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-71.5077 -48.9448 -26.3819 -49.3216 -15.3051 -40.5320 -14.7032 5.7257 14.2702 -24.2920</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5542.8978 -2285.2234 -1508.2742 -272.6104 -331.1432 -36.1063 163.6569 -358.8696 166.9065 -1466.5143 -1323.5738 -721.5289 -8.3753 -149.9094 10.8694</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1089.9197425</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.223E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.142E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.2236734,-0.7672562,-7.4564171,-9.6945071,-4.3392482,-0.7911239</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H21N1O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4811559 -3.2579153 -2.2706593</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.3648268"
                        y3="-2.43331216"
                        z3="-0.10289717">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000003775 -0.000002042 -0.000000622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000013412 -0.000007086 -0.000014280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000001335 0.000008382 -0.000022009</array>
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               <formula convention="iupac:inchi"
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               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
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               <parameter dictRef="cc:jobname">
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               <parameter dictRef="cc:title">
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               </parameter>
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                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Mar-2018</scalar>
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
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               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
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               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H21NO5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
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               </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>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
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            </parameterList>
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                        x3="-1.21179"
                        y3="-4.18142"
                        z3="0.72726"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.80858"
                        y3="0.75272"
                        z3="1.82275"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.94644"
                        y3="1.65414"
                        z3="0.30896"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.1709"
                        y3="-0.39384"
                        z3="-0.73037"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.13591"
                        y3="-1.16909"
                        z3="0.86136"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.63543"
                        y3="-1.06544"
                        z3="-1.65592"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.61465"
                        y3="2.65589"
                        z3="0.86154"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.73827"
                        y3="-1.28992"
                        z3="-0.72309"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.59085"
                        y3="0.19872"
                        z3="0.85798"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.66486"
                        y3="-1.25713"
                        z3="0.31704"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.91147"
                        y3="0.11355"
                        z3="-0.79487"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.87031"
                        y3="-3.9015"
                        z3="1.34113"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.67454"
                        y3="-4.45097"
                        z3="-0.37295"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.68886"
                        y3="-0.32316"
                        z3="-3.83053"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.16618"
                        y3="1.39653"
                        z3="-4.0441"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.55565"
                        y3="0.96069"
                        z3="-3.9966"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.96544"
                        y3="2.49055"
                        z3="-0.03469"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.06648"
                        y3="-1.4683"
                        z3="-1.59077"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.68812"
                        y3="0.4194"
                        z3="-1.26414"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.27562"
                        y3="-5.23202"
                        z3="1.06588"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.84028"
                        y3="-4.07379"
                        z3="-0.1738"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.61652"
                        y3="-3.53953"
                        z3="1.52714"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
               </bondArray>
               <formula concise="C17H21NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.1855999999998</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/C17H21NO5/c1-4-23-16(22)17(18-13(3)20,11-10-12(2)19)15(21)14-8-6-5-7-9-14/h5-9,18H,4,10-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,17,19,18,22,20,21,15,16,9,8,13,14,12,10,11,7,6,4,5,2,3,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:44OO1O1O1O1NCCCC3C3C3C3C3C3C3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s2s7;s1s3s7;s10;s4s9;s5s6;s12;s12;s13;s1;s14;s15;s16;s20s21;s18;s8;s8;s9;s9;s6;s15;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s21;s22;s23;s23;s23;/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-659.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=000273417-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000273417</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">16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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">0.000181 0.000044 0.049619 0.011493</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">-3.790495e-06</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">2008.7916318056</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">636</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">85</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">85</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="O"
                                 id="a1"
                                 x3="0.364827"
                                 y3="-2.433312"
                                 z3="-0.102897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.455322"
                                 y3="1.684844"
                                 z3="1.668816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.451652"
                                 y3="-1.616498"
                                 z3="2.081886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.471278"
                                 y3="1.586849"
                                 z3="1.403173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.240035"
                                 y3="2.144584"
                                 z3="-1.585148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.555352"
                                 y3="-0.126483"
                                 z3="-1.260104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.564831"
                                 y3="-0.010606"
                                 z3="0.209678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.888242"
                                 y3="0.636767"
                                 z3="0.730822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.136475"
                                 y3="-0.177986"
                                 z3="0.358152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.653525"
                                 y3="0.88246"
                                 z3="0.725067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.439751"
                                 y3="-1.405108"
                                 z3="0.85332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.017839"
                                 y3="0.708685"
                                 z3="0.124751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.448037"
                                 y3="0.5159"
                                 z3="0.743632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.406524"
                                 y3="0.983027"
                                 z3="-2.071887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.94806"
                                 y3="1.76587"
                                 z3="0.318938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.431461"
                                 y3="-0.457634"
                                 z3="-0.572402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.733077"
                                 y3="-0.155608"
                                 z3="0.265059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.248108"
                                 y3="-3.831616"
                                 z3="0.432081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.434706"
                                 y3="0.719271"
                                 z3="-3.571788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.260057"
                                 y3="1.66565"
                                 z3="-0.181902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.751099"
                                 y3="-0.561271"
                                 z3="-1.062919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.666558"
                                 y3="0.500023"
                                 z3="-0.875741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.211792"
                                 y3="-4.181419"
                                 z3="0.727261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.808579"
                                 y3="0.752719"
                                 z3="1.822749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.946441"
                                 y3="1.654137"
                                 z3="0.308959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.170898"
                                 y3="-0.393838"
                                 z3="-0.730368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.135906"
                                 y3="-1.169089"
                                 z3="0.861357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.635428"
                                 y3="-1.065442"
                                 z3="-1.655916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.614647"
                                 y3="2.655894"
                                 z3="0.861539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.738266"
                                 y3="-1.289919"
                                 z3="-0.723091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.590853"
                                 y3="0.198718"
                                 z3="0.857981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.664863"
                                 y3="-1.25713"
                                 z3="0.317036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.911473"
                                 y3="0.113548"
                                 z3="-0.79487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.870313"
                                 y3="-3.901495"
                                 z3="1.341133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.674542"
                                 y3="-4.45097"
                                 z3="-0.372952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.688863"
                                 y3="-0.323155"
                                 z3="-3.830532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.166184"
                                 y3="1.396531"
                                 z3="-4.044099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.555652"
                                 y3="0.960693"
                                 z3="-3.996602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.965439"
                                 y3="2.490551"
                                 z3="-0.034694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.066477"
                                 y3="-1.468301"
                                 z3="-1.590766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.688119"
                                 y3="0.419397"
                                 z3="-1.264139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.275624"
                                 y3="-5.232019"
                                 z3="1.065881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.840282"
                                 y3="-4.073795"
                                 z3="-0.173798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.616519"
                                 y3="-3.539526"
                                 z3="1.527144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                        </bondArray>
                        <formula concise="C17H21NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.1855999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21NO5/c1-4-23-16(22)17(18-13(3)20,11-10-12(2)19)15(21)14-8-6-5-7-9-14/h5-9,18H,4,10-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,17,19,18,22,20,21,15,16,9,8,13,14,12,10,11,7,6,4,5,2,3,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:44OO1O1O1O1NCCCC3C3C3C3C3C3C3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s2s7;s1s3s7;s10;s4s9;s5s6;s12;s12;s13;s1;s14;s15;s16;s20s21;s18;s8;s8;s9;s9;s6;s15;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 4.557502 0.000000 2.334095 3.448491 0.000000 5.940781 4.934730 5.184542 0.000000 4.813499 3.359042 5.257153 5.210043 0.000000 2.587835 3.589003 3.660573 5.036172 2.315777 0.000000 2.450961 2.458525 2.469182 4.385957 2.823426 1.474373 0.000000 3.527218 2.733238 2.994389 2.833158 3.217735 2.514544 1.562722 0.000000 3.602929 4.253114 3.499836 2.447123 4.190479 3.046900 2.581359 1.536487 0.000000 3.566078 1.254499 3.050765 5.217240 2.780018 2.533822 1.596115 2.553620 3.952629 0.000000 1.406118 3.318734 1.246676 5.050481 4.311186 2.472813 1.540959 2.506469 3.003887 2.538635 0.000000 3.949818 2.403847 3.916023 6.671894 3.175461 3.039184 2.682308 3.953475 5.235228 1.500643 3.322451 0.000000 5.107550 5.124971 4.723255 1.257961 5.077707 4.424998 3.954947 2.562679 1.533058 5.114748 4.446196 6.498287 0.000000 3.943353 3.902331 4.900347 5.381716 1.270373 1.382807 2.493573 3.189132 3.834798 2.992786 3.776391 3.282989 4.947644 0.000000 5.365286 2.835926 5.109446 7.500279 3.732682 4.283488 3.938046 4.983406 6.387619 2.492036 4.670967 1.421499 7.512991 4.193104 0.000000 3.455860 3.676737 4.086631 7.465294 3.864464 3.082799 3.128778 4.642838 5.652083 2.576885 3.342791 1.420354 7.071577 3.518255 2.450578 0.000000 5.843067 6.607123 5.773085 2.433844 6.235997 5.397759 5.170576 3.953170 2.598367 6.486746 5.470521 7.800217 1.526854 5.927054 8.891407 8.212931 0.000000 1.501692 5.696987 2.769483 6.938152 6.307475 4.084838 3.840559 4.769249 4.658019 4.808461 2.470245 5.083631 6.052881 5.429156 6.446716 4.424119 6.604984 0.000000 4.687949 5.402630 6.117200 6.465048 2.452785 2.464496 3.853458 4.542249 4.852737 4.435520 4.908624 4.436157 5.896697 1.523176 5.260820 4.312347 6.599965 6.064351 0.000000 6.180395 4.231020 6.172312 8.874395 4.738070 5.249993 5.122764 6.300258 7.641946 3.800402 5.708716 2.457104 8.832295 5.080846 1.407914 2.829238 10.167570 7.135857 5.867517 0.000000 4.622448 4.834207 5.354103 8.848927 4.850106 4.332833 4.533209 6.037795 7.043084 3.856970 4.684790 2.455105 8.464618 4.548483 2.823116 1.411663 9.585285 5.378089 5.045312 2.448348 0.000000 5.875081 5.060937 6.278797 9.480226 5.223265 5.273385 5.367151 6.750196 7.929030 4.337428 5.717829 2.839056 9.257346 5.234522 2.445989 2.450465 10.482542 6.680377 5.774048 1.416101 1.414018 0.000000 2.496151 5.989308 3.343781 8.125704 6.890091 4.849219 4.562890 5.729323 5.922089 5.094560 3.232861 4.992579 7.355184 6.093084 6.208994 4.128352 8.040646 1.529968 6.723804 6.656329 4.770566 6.034975 0.000000 3.992909 2.453120 2.742552 2.821663 4.001422 3.442028 2.175218 1.100952 2.185078 2.698832 2.733075 4.186480 2.861349 4.145719 5.090534 5.017932 4.318928 5.038368 5.566837 6.456037 6.400287 7.019480 5.887992 0.000000 4.402087 2.760185 4.009329 2.752569 2.596151 2.750944 2.165657 1.102904 2.185240 2.743803 3.453321 4.079624 2.782536 2.913788 4.895786 4.939879 4.197108 5.743952 4.268432 6.225889 6.265145 6.816689 6.648543 1.767235 0.000000 3.525225 4.819385 4.098533 3.188433 3.970415 2.682010 2.796809 2.200552 1.110249 4.286425 3.315102 5.373060 2.152065 3.367075 6.573205 5.604949 2.759056 4.659647 4.098710 7.730550 6.932003 7.889603 5.973142 3.112702 2.602633 0.000000 3.194828 4.657665 2.982463 3.109980 5.035065 3.499555 2.894338 2.198823 1.111531 4.311289 2.706478 5.534412 2.138863 4.548082 6.776640 5.792876 2.850967 3.951292 5.524053 7.989018 7.176567 8.165898 5.290992 2.525751 3.112969 1.770827 0.000000 2.087142 4.450579 3.782671 5.577313 3.235060 1.022117 2.144319 3.188036 3.331559 3.335386 2.539671 3.654877 4.774354 2.102773 4.975717 3.308964 5.523040 3.487329 2.626034 5.796322 4.455048 5.583047 4.336020 4.096719 3.602166 2.781420 3.549619 0.000000 5.975569 2.501463 5.398590 7.186554 3.794328 4.721428 4.200503 4.936595 6.431149 2.647582 5.081452 2.165793 7.380717 4.531109 1.094405 3.432754 8.828637 7.104054 5.718693 2.185572 3.917297 3.446195 6.981037 4.910288 4.702381 6.731089 6.906472 5.545170 0.000000 2.472850 4.026957 3.573554 7.166256 4.056184 2.627289 2.794809 4.356322 5.115524 2.827199 2.691115 2.188930 6.609282 3.403771 3.447792 1.093583 7.621290 3.426416 4.107764 3.922716 2.167466 3.435417 3.277418 4.820143 4.828008 4.990281 5.126659 2.560269 4.341490 0.000000 6.827464 7.246696 6.517879 2.591667 7.077299 6.404632 6.064409 4.724681 3.510621 7.277787 6.356755 8.654899 2.169180 6.888047 9.681807 9.158545 1.101310 7.526978 7.602103 10.998886 10.546251 11.394116 8.948964 4.909973 4.897982 3.817076 3.715853 6.586719 9.527799 8.607558 0.000000 5.445193 6.923813 5.515561 3.269947 6.679725 5.465605 5.251255 4.245107 2.749361 6.683290 5.254645 7.932548 2.192324 6.194787 9.128032 8.184177 1.104855 5.998537 6.810555 10.358360 9.541951 10.547443 7.483858 4.601912 4.722521 2.839400 2.588370 5.405969 9.173796 7.475912 1.808196 0.000000 6.142524 7.005341 6.409246 3.012668 6.075760 5.381644 5.441609 4.334499 3.019117 6.782377 5.912917 8.004616 2.161139 5.717624 9.080862 8.365422 1.108025 7.010238 6.170344 10.307511 9.689816 10.585398 8.456035 4.908585 4.394694 2.787894 3.477358 5.474310 9.049969 7.777749 1.789058 1.782108 0.000000 2.120448 5.750815 2.438279 6.564504 6.746513 4.595253 4.063561 4.690893 4.468362 5.058443 2.579785 5.574475 5.715811 5.976819 6.909695 5.140380 6.231860 1.103811 6.758552 7.722269 6.188216 7.412478 2.188689 4.772212 5.752259 4.678404 3.581779 4.132877 7.441391 4.229188 7.054769 5.570382 6.789431 0.000000 2.059077 6.564573 3.756347 7.350176 6.720085 4.416156 4.479769 5.345695 4.985381 5.604898 3.291830 5.841118 6.336862 5.699696 7.228489 5.062980 6.666781 1.101600 6.084527 7.861285 5.932294 7.300170 2.200314 5.760688 6.273361 4.777014 4.283990 3.620680 7.927815 3.992053 7.624797 5.964897 6.959762 1.810618 0.000000 4.295698 5.965237 6.056871 6.733977 3.366442 2.581396 4.054179 4.813098 4.853550 4.899897 4.813642 4.902570 5.979831 2.208769 5.899944 4.513305 6.499695 5.538360 1.103719 6.462171 5.237332 6.171624 6.266751 5.862666 4.756740 3.971966 5.358866 2.298434 6.465558 4.059776 7.555660 6.544861 6.056534 6.291547 5.384600 0.000000 5.553642 5.945570 6.864153 6.374374 2.731991 3.231612 4.520650 4.888607 5.073555 5.130356 5.688726 5.290600 5.870983 2.153529 6.008287 5.332322 6.467959 6.943527 1.103095 6.665814 6.074545 6.697992 7.715839 5.936924 4.429930 4.266745 5.875858 3.470797 6.320282 5.165456 7.408926 6.804376 5.892478 7.560248 6.921871 1.797433 0.000000 5.246665 5.712392 6.678667 7.404030 2.801754 3.147174 4.460011 5.331612 5.821707 4.723331 5.487220 4.380302 6.906849 2.151932 4.999581 4.153969 7.678281 6.574609 1.104337 5.363909 4.597146 5.181847 7.013324 6.284719 5.027841 5.137141 6.462456 3.317033 5.542085 4.144841 8.672953 7.888030 7.265841 7.359733 6.627995 1.795735 1.776775 0.000000 7.256777 4.887972 7.119876 9.588314 5.442477 6.231343 6.074487 7.141111 8.539112 4.664311 6.721667 3.448016 9.649796 5.939762 2.172564 3.924534 11.024983 8.207847 6.694030 1.095306 3.441727 2.181488 7.693219 7.235846 6.970780 8.660464 8.934633 6.829580 2.521269 5.018016 11.815128 11.277063 11.159535 8.763969 8.950336 7.368613 7.407362 6.122369 0.000000 4.772992 5.797210 5.824416 9.549391 5.621300 4.824015 5.178367 6.729024 7.572695 4.747357 5.126757 3.446619 9.048946 5.123302 3.918889 2.175268 10.059747 5.319099 5.382431 3.441514 1.095805 2.178453 4.569845 7.148517 7.036601 7.367113 7.614247 4.719582 5.013042 2.491033 11.061374 9.918835 10.133863 6.236053 5.732072 5.379700 6.450337 4.900403 4.347643 0.000000 6.791508 6.130721 7.282688 10.568389 6.182421 6.267291 6.438666 7.837625 8.992339 5.433093 6.735224 3.934928 10.333543 6.173719 3.439047 3.442892 11.537452 7.495803 6.550126 2.182600 2.180423 1.095874 6.720914 8.114214 7.892131 8.912264 9.214360 6.507341 4.355072 4.337722 12.462955 11.584518 11.613109 8.274695 8.062143 6.914019 7.460860 5.839655 2.514653 2.509943 0.000000 3.448171 6.991382 4.133732 8.923991 7.983699 5.901625 5.602099 6.675699 6.746165 6.155487 4.199160 6.060410 8.118049 7.162542 7.233631 5.178290 8.690981 2.164391 7.736346 7.618506 5.698741 6.937192 1.105666 6.775120 7.640273 6.812200 6.000902 5.331103 8.003369 4.353689 9.561254 8.033111 9.148325 2.539902 2.546257 7.206318 8.718486 8.030988 8.629258 5.386298 7.539072 0.000000 2.749312 6.202843 4.047145 8.623544 6.707299 4.743458 4.737207 6.075329 6.342587 5.175018 3.657241 4.795078 7.839001 5.849985 5.964197 3.685783 8.538182 2.187947 6.300428 6.228692 4.096289 5.422211 1.103852 6.371470 6.883424 6.242097 5.854170 4.168453 6.852757 2.839383 9.508048 8.031296 8.832286 3.109989 2.550738 5.816836 7.344558 6.450595 7.271629 3.708415 6.015270 1.788051 0.000000 2.794007 5.353736 2.878039 7.959671 6.741088 4.912702 4.352847 5.509891 5.937798 4.596155 3.039412 4.491666 7.337521 6.123660 5.601785 3.817104 8.189037 2.182043 6.952984 6.083008 4.487189 5.603084 1.102562 5.499277 6.415044 6.157197 5.352363 4.617816 6.310509 3.184197 9.043407 7.726074 8.683741 2.519912 3.112885 6.660670 7.946499 7.203414 7.072230 4.473660 6.327895 1.787038 1.796863 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H21NO5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.256573"
                                 y3="2.188939"
                                 z3="0.710584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.386861"
                                 y3="-1.248164"
                                 z3="-2.21228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.634789"
                                 y3="1.984961"
                                 z3="-1.583614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.453826"
                                 y3="-1.509036"
                                 z3="-1.289647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.16724"
                                 y3="-2.603743"
                                 z3="0.853227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.235892"
                                 y3="-0.350853"
                                 z3="1.206484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.450519"
                                 y3="-0.068295"
                                 z3="-0.224555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.821129"
                                 y3="-0.62714"
                                 z3="-0.725774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.020174"
                                 y3="-0.015632"
                                 z3="0.015265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.700357"
                                 y3="-0.71852"
                                 z3="-1.119136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.445323"
                                 y3="1.4526"
                                 z3="-0.472356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.132045"
                                 y3="-0.633971"
                                 z3="-0.67749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.358975"
                                 y3="-0.654936"
                                 z3="-0.370962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.048098"
                                 y3="-1.627062"
                                 z3="1.65681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.04635"
                                 y3="-1.544825"
                                 z3="-1.273351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.616704"
                                 y3="0.324226"
                                 z3="0.252225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.576649"
                                 y3="-0.211715"
                                 z3="0.43657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.244383"
                                 y3="3.683841"
                                 z3="0.56846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.226763"
                                 y3="-1.777676"
                                 z3="3.161954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.41367"
                                 y3="-1.507317"
                                 z3="-0.939811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.990061"
                                 y3="0.368231"
                                 z3="0.575867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.890826"
                                 y3="-0.549306"
                                 z3="-0.012515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.151962"
                                 y3="4.183535"
                                 z3="0.192524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.894167"
                                 y3="-0.440946"
                                 z3="-1.808407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.798942"
                                 y3="-1.722011"
                                 z3="-0.594765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.904826"
                                 y3="-0.102244"
                                 z3="1.116104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.110367"
                                 y3="1.072496"
                                 z3="-0.192929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.27792"
                                 y3="0.441169"
                                 z3="1.8512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.657413"
                                 y3="-2.274209"
                                 z3="-1.990603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.93533"
                                 y3="1.044152"
                                 z3="0.714136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.502343"
                                 y3="-0.442683"
                                 z3="-0.113546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.538365"
                                 y3="0.865364"
                                 z3="0.679758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.5982"
                                 y3="-0.765318"
                                 z3="1.396142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.989985"
                                 y3="3.959206"
                                 z3="-0.19747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.56509"
                                 y3="4.038741"
                                 z3="1.560789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.008978"
                                 y3="-0.859398"
                                 z3="3.727098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.417083"
                                 y3="-2.597831"
                                 z3="3.521992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.271786"
                                 y3="-2.066803"
                                 z3="3.37146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.107451"
                                 y3="-2.220374"
                                 z3="-1.397973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.358726"
                                 y3="1.116889"
                                 z3="1.286069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.95519"
                                 y3="-0.517187"
                                 z3="0.246403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.146444"
                                 y3="5.288338"
                                 z3="0.149201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.903407"
                                 y3="3.874382"
                                 z3="0.939683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.452359"
                                 y3="3.804329"
                                 z3="-0.798237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                        </bondArray>
                        <formula concise="C17H21NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.1855999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21NO5/c1-4-23-16(22)17(18-13(3)20,11-10-12(2)19)15(21)14-8-6-5-7-9-14/h5-9,18H,4,10-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,17,19,18,22,20,21,15,16,9,8,13,14,12,10,11,7,6,4,5,2,3,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:44OO1O1O1O1NCCCC3C3C3C3C3C3C3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s2s7;s1s3s7;s10;s4s9;s5s6;s12;s12;s13;s1;s14;s15;s16;s20s21;s18;s8;s8;s9;s9;s6;s15;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3473217 0.1823780 0.1539469</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= 16290 NPrTT= 83167 LenC2= 14305 LenP2D= 44674.</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= 272 RedAO= T EigKep= 9.52D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 264 264 264 264 264 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">-1089.33344653900</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1088.81728712048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.516159418514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.69833561141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.881048490925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.81003138393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111695772527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.88654007073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076508686800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.91676889788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030228827145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.91935282405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002583926170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.91956857205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000215747997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.91960492524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036353195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.91961109684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006171597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.91977939356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000168296719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.91977825718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001136378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.91977993613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001678952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.91977991513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000020999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.91977999459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.91977999875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.91977999924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.91977999931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.91977999930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1089.91978000</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">1.084688167950e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.562821783578e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.379422203823e+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">Keep J ints in memory in canonical form, NReq=699680134.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      244306 IEndB=      244306 NGot=   939524096 MDV=   250017035</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   250017035 LenY=   249942610</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  37128 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="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= 939523380 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="9">Keep J ints in memory in canonical form, NReq=699448807.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</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="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= 1.59D-14 1.00D-09 XBig12= 3.57D+02 1.09D+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= 1.59D-14 1.00D-09 XBig12= 1.39D+02 3.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 3.50D-01 5.80D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.77D-04 7.56D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">89 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 1.80D-08 1.51D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.33D-12 1.18D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.14D-15 2.13D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 626 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 204.43 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">241.322 6.034 195.092 -6.201 21.379 176.867</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">373.323 8.398 367.698 -41.377 87.696 372.078</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">PT5202.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-13T10:12:54.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-18.83280 -18.78264 -18.75977 -18.75500 -18.73884 -14.03868 -10.05214 -10.00947 -9.99897 -9.99228 -9.98390 -9.97957 -9.92633 -9.92086 -9.92069 -9.91891 -9.91550 -9.91348 -9.91255 -9.91209 -9.91026 -9.90246 -9.89891 -1.03093 -0.96213 -0.95572 -0.95159 -0.95125 -0.86128 -0.78792 -0.74457 -0.72095 -0.70624 -0.69435 -0.68591 -0.67360 -0.65439 -0.61659 -0.58889 -0.57010 -0.55780 -0.54056 -0.52744 -0.50705 -0.49767 -0.47842 -0.46211 -0.44442 -0.44039 -0.43222 -0.43142 -0.42638 -0.41384 -0.41059 -0.40834 -0.40606 -0.39834 -0.38474 -0.38279 -0.38162 -0.37832 -0.37458 -0.36789 -0.36249 -0.35479 -0.35045 -0.34676 -0.34290 -0.33390 -0.32591 -0.32278 -0.31873 -0.31585 -0.31244 -0.30978 -0.30566 -0.29964 -0.28154 -0.25428 -0.24152 -0.23737 -0.23090 -0.20962 -0.20538 -0.19941</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="187">-0.09796 -0.06880 -0.06102 -0.04611 -0.03071 -0.01564 0.01930 0.05611 0.06712 0.07237 0.08335 0.08998 0.09460 0.10061 0.10471 0.10796 0.11381 0.11932 0.12924 0.13117 0.13253 0.13881 0.14346 0.14450 0.14865 0.15125 0.15654 0.15819 0.16022 0.16604 0.16808 0.17253 0.17768 0.18333 0.18917 0.19163 0.20005 0.20872 0.21492 0.21719 0.22305 0.22972 0.23753 0.24095 0.24950 0.25165 0.25528 0.25838 0.26229 0.26565 0.26826 0.27181 0.27504 0.28381 0.28813 0.29620 0.30124 0.31167 0.31218 0.33263 0.33701 0.34190 0.34791 0.35223 0.35645 0.35933 0.37064 0.37382 0.37914 0.39322 0.39537 0.39697 0.40555 0.40757 0.41249 0.41604 0.41992 0.42578 0.44017 0.44643 0.45150 0.47147 0.48124 0.48611 0.49667 0.50527 0.50734 0.51776 0.52536 0.52994 0.54603 0.55599 0.56330 0.56981 0.59696 0.60295 0.61078 0.61989 0.63360 0.64347 0.65546 0.66498 0.68631 0.70883 0.71730 0.72516 0.74385 0.75188 0.77204 0.78834 0.79116 0.80280 0.81769 0.82617 0.84439 0.84995 0.85719 0.86104 0.87950 0.88517 0.89839 0.90981 0.91263 0.92127 0.93720 0.95266 0.97257 0.98242 0.99004 0.99590 0.99665 1.01026 1.04651 1.05248 1.06191 1.06630 1.07759 1.08474 1.08634 1.09355 1.10410 1.11423 1.12239 1.14251 1.16593 1.18225 1.20312 1.20896 1.21645 1.24140 1.27041 1.28876 1.29910 1.30820 1.35557 1.40930 1.48124 1.51522 1.52292 1.63204 1.70701 1.72453 1.74402 1.80569 22.31552 22.40902 22.43537 22.46503 22.46874 22.52416 22.54999 22.59209 22.60129 22.60701 22.61258 22.61812 22.66741 22.67775 22.69617 22.70040 22.77423 31.52639 41.49814 41.52148 41.53993 41.56993 41.58127</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">O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">-0.319399 -0.164895 -0.191205 -0.195435 -0.249394 -0.456981 0.160752 -0.430104 -0.505124 0.091101 0.154610 0.309509 0.217673 0.249435 -0.350421 -0.329018 -0.775334 -0.260373 -0.788087 -0.236253 -0.265998 -0.232640 -0.657148 0.284173 0.280117 0.232835 0.244493 0.338530 0.275738 0.246436 0.258881 0.227745 0.239924 0.242772 0.224480 0.213285 0.256578 0.259372 0.234125 0.227333 0.232044 0.225984 0.220009 0.259875</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O O O N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.319399 -0.164895 -0.191205 -0.195435 -0.249394 -0.118451 0.160752 0.134186 -0.027797 0.091101 0.154610 0.309509 0.217673 0.249435 -0.074683 -0.082583 -0.048784 0.206880 -0.058853 -0.002128 -0.038665 -0.000596 0.048720</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">-7.32284637e-01 2.55102365e+00 2.99276669e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.41321658e+02 6.03363455e+00 1.95092274e+02 -6.20067479e+00 2.13785181e+01 1.76867397e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.9148 -0.0008 -0.0006 0.0002 5.7941 7.6435 20.6438 24.2447 30.9028</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>
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         </module>
      </module>
   </module>
</module>
