<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000207194</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="6.27267"
                        y3="-1.90484"
                        z3="-0.14333"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.21252"
                        y3="3.27449"
                        z3="-0.05372"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.59298"
                        y3="-1.13265"
                        z3="-0.2066"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.87699"
                        y3="-0.26597"
                        z3="-0.05801"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.36596"
                        y3="1.10692"
                        z3="0.40967"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.60987"
                        y3="0.1440"
                        z3="0.46158"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.56306"
                        y3="0.27661"
                        z3="-0.45874"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.83599"
                        y3="-1.70884"
                        z3="0.29289"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.95526"
                        y3="-0.00187"
                        z3="-1.0457"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.72114"
                        y3="0.64561"
                        z3="0.78915"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.20296"
                        y3="-2.15752"
                        z3="0.83579"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.30534"
                        y3="-0.47047"
                        z3="-0.47877"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.20188"
                        y3="2.46713"
                        z3="-0.01349"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.18051"
                        y3="2.81646"
                        z3="-0.3789"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.86448"
                        y3="0.49457"
                        z3="0.10139"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.16343"
                        y3="1.84287"
                        z3="-0.32197"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.89043"
                        y3="-0.5843"
                        z3="0.1740"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.42241"
                        y3="4.23719"
                        z3="-0.81292"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.26594"
                        y3="-0.31193"
                        z3="-0.05962"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.50227"
                        y3="-1.91658"
                        z3="0.48401"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.22109"
                        y3="-1.35186"
                        z3="0.0142"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.46748"
                        y3="-2.94177"
                        z3="0.5541"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.83313"
                        y3="-2.67489"
                        z3="0.32008"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.98302"
                        y3="-0.43884"
                        z3="-1.09228"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.72123"
                        y3="1.19745"
                        z3="-1.04758"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.57173"
                        y3="-2.3329"
                        z3="-0.59824"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.06453"
                        y3="-1.88169"
                        z3="1.06644"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.99854"
                        y3="1.08474"
                        z3="-1.24694"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.76612"
                        y3="-0.52833"
                        z3="-2.01493"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.22891"
                        y3="1.45974"
                        z3="1.32923"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.58551"
                        y3="-0.22346"
                        z3="1.45053"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.42321"
                        y3="-1.6149"
                        z3="1.78045"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.22127"
                        y3="-3.24479"
                        z3="1.01816"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.11074"
                        y3="-0.36014"
                        z3="-1.22353"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.55037"
                        y3="0.12045"
                        z3="0.43003"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.18433"
                        y3="2.10613"
                        z3="-0.61448"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.79741"
                        y3="4.4852"
                        z3="-1.6907"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.11243"
                        y3="4.94023"
                        z3="-0.01781"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.4819"
                        y3="4.41457"
                        z3="-1.06121"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.60795"
                        y3="0.70464"
                        z3="-0.28965"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.44553"
                        y3="-2.12581"
                        z3="0.66619"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.15515"
                        y3="-3.96423"
                        z3="0.79249"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.59525"
                        y3="-3.45758"
                        z3="0.36969"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.77382"
                        y3="-0.18154"
                        z3="-0.41027"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a44" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
               </bondArray>
               <formula concise="C17H21N3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.2001999999998</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/C17H21N3O3/c1-13-11-16(14-3-2-4-15(21)12-14)18-20(17(13)22)6-5-19-7-9-23-10-8-19/h2-4,11-12,21H,5-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,20,23,7,10,8,9,11,12,16,19,14,17,21,15,13,6,4,5,3,2,1/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,22.1/rA:44OO1ONNN2CCCCCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s1s8;s1s9;s2s5;s13;s6;s14s15;s15;s14;s17;s17;s3s19;s20;s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s18;s18;s18;s19;s20;s22;s23;s3;/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-29649.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=000207194.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">000207194</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 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 18 19 19 20 20 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">11 12 13 21 44 7 8 9 6 10 13 15 10 24 25 11 26 27 12 28 29 30 31 32 33 34 35 14 16 18 16 17 36 19 20 37 38 39 21 40 22 41 23 23 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.472 1.4734 1.2942 1.4067 0.9893 1.477 1.4855 1.4859 1.3719 1.481 1.4339 1.3515 1.5499 1.1179 1.1044 1.5377 1.1196 1.1061 1.5374 1.1059 1.1191 1.1011 1.1005 1.1115 1.1026 1.1025 1.1114 1.4719 1.3847 1.5051 1.4445 1.4906 1.0941 1.4215 1.4219 1.1057 1.1057 1.1026 1.4139 1.097 1.4098 1.0925 1.4123 1.411 1.0954 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">11 21 7 7 8 6 6 10 5 4 4 4 10 10 24 4 4 4 11 11 26 4 4 4 12 12 28 5 5 5 7 7 30 1 1 1 8 8 32 1 1 1 9 9 34 2 2 5 13 13 16 6 6 16 14 14 15 15 15 19 14 14 14 37 37 38 17 17 21 17 17 22 3 3 19 20 20 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">12 44 8 9 9 10 13 13 15 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 5 14 14 16 18 18 16 17 17 15 36 36 19 20 20 37 38 39 38 39 39 21 40 40 22 41 41 19 23 23 23 42 42 22 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">109.5513 111.1235 113.3508 113.5734 110.4681 114.9959 126.5527 118.4112 117.9135 110.6256 112.3491 108.8784 109.0752 107.9726 107.8048 110.0149 111.0949 109.6489 109.1592 109.1174 107.7543 109.7523 108.904 111.6809 109.4023 108.9293 108.1331 111.4026 108.5036 106.69 108.6907 111.2726 110.2405 111.1664 109.7267 105.4989 109.4983 111.1536 109.7272 111.173 105.5103 109.6536 111.2173 109.4558 109.7623 120.7695 125.2852 113.9453 119.3146 116.5234 124.1578 120.8197 115.9893 123.1909 121.4297 118.8283 119.7396 121.2866 120.06 118.6534 110.4745 110.3508 111.7929 105.6508 109.1663 109.2104 120.2751 120.9113 118.8108 120.3512 118.675 120.9739 122.4113 116.6083 120.9803 121.1203 119.6301 119.2496 118.6195 119.2663 122.1142</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="113">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">12 12 12 11 11 11 44 44 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 10 13 6 6 6 13 13 13 6 6 10 10 5 5 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 2 2 5 5 13 13 18 18 13 13 13 16 16 16 6 6 17 17 6 6 16 16 15 15 20 20 15 15 19 19 17 17 40 40 17 17 41 41 3 3 19 19 20 20 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">1 1 1 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">11 11 11 12 12 12 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 10 10 10 10 10 10 13 13 13 13 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">8 32 33 9 34 35 19 23 10 24 25 10 24 25 11 26 27 11 26 27 12 28 29 12 28 29 15 15 7 30 31 7 30 31 2 14 2 14 16 17 5 30 31 5 30 31 5 30 31 1 32 33 1 32 33 1 32 33 1 34 35 1 34 35 1 34 35 16 18 16 18 15 36 15 36 37 38 39 37 38 39 14 36 14 36 19 20 19 20 21 40 21 40 22 41 22 41 3 23 3 23 23 42 23 42 22 43 22 43 21 43 21 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">58.0107 -63.2601 178.6048 -58.3251 -179.0066 62.8476 -0.0844 179.7909 82.4055 -39.7553 -159.0954 -150.4422 87.397 -31.9431 -174.1438 64.8655 -54.1327 57.0936 -63.8971 177.1047 174.1149 54.3753 -64.9759 -57.2431 -176.9827 63.6661 -178.7161 -1.0741 96.5011 -143.8865 -25.1222 -81.3454 38.267 157.0313 -178.045 1.8907 -0.4749 179.4609 -0.1032 -179.9935 -176.209 64.2896 -57.287 -52.1498 -171.6512 66.7722 64.7423 -54.7591 -176.3357 -57.7545 63.6498 -174.9535 64.3907 -174.2049 -52.8082 -178.0873 -56.6829 64.7138 58.1973 175.455 -63.0913 177.6321 -65.1102 56.3435 -64.3585 52.8992 174.3529 178.3549 -0.931 -1.5775 179.1366 0.6377 -178.7906 179.8655 0.4373 58.5975 -57.8661 -179.6192 -120.65 122.8864 1.1333 0.2748 179.6979 -179.8431 -0.42 174.1369 -5.7565 -5.7505 174.3561 179.9719 -0.6381 -0.1332 179.2568 -179.9912 0.0537 0.1126 -179.8425 179.8999 0.0299 0.4972 -179.3728 0.0123 179.9149 179.9663 -0.1311 -179.7823 0.1363 0.0949 -179.9865 -0.1161 179.9677 179.981 0.0648</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">250</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= 13203 LenP2D= 40808.</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= 6.16D-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 34 out of a maximum of 250</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">0.00101 0.00228 0.00287 0.00476 0.00567 0.00632 0.00836 0.01085 0.01145 0.01336 0.01434 0.01538 0.01600 0.01755 0.01805 0.01844 0.01857 0.01872 0.01881 0.01894 0.01928 0.01935 0.01948 0.01952 0.01973 0.02773 0.03108 0.04058 0.04288 0.04303 0.04407 0.04859 0.05031 0.05369 0.05468 0.05534 0.05706 0.06204 0.06230 0.06957 0.07302 0.08506 0.08852 0.08911 0.08966 0.09087 0.09176 0.10715 0.11439 0.11499 0.12553 0.12743 0.13239 0.15111 0.15667 0.15868 0.15937 0.15995 0.15999 0.16003 0.16008 0.16049 0.16229 0.16328 0.18253 0.18613 0.21501 0.21564 0.21964 0.22044 0.22559 0.23421 0.23533 0.24627 0.24888 0.24948 0.25069 0.25287 0.26134 0.27509 0.27860 0.28752 0.30453 0.31608 0.31649 0.31779 0.31883 0.32381 0.32423 0.32447 0.32473 0.32726 0.32923 0.33017 0.33031 0.33115 0.33250 0.33384 0.33398 0.33418 0.33464 0.33721 0.33896 0.34035 0.34193 0.34208 0.34405 0.34507 0.34809 0.34959 0.35039 0.35194 0.35322 0.39427 0.39872 0.41082 0.43082 0.43680 0.43877 0.44359 0.44591 0.45538 0.49606 0.49887 0.54628 0.60306</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.90620612D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00133441 0.00000089</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000072 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="240">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="240">2.78172 2.78444 2.40717 2.65793 1.86962 2.79079 2.80696 2.80774 2.59439 2.79833 2.70250 2.55428 2.92857 2.11277 2.08691 2.90584 2.11580 2.09013 2.90526 2.08990 2.11485 2.08090 2.07974 2.10037 2.08365 2.08342 2.10022 2.77697 2.61705 2.84431 2.72838 2.81390 2.06842 2.68579 2.68511 2.08914 2.08949 2.08367 2.67152 2.07412 2.66534 2.06530 2.66967 2.66617 2.06988 2.06659 1.91194 1.93921 1.97877 1.98176 1.92846 2.00827 2.20824 2.06630 2.05361 1.93070 1.96092 1.90016 1.90446 1.88379 1.88162 1.92024 1.93905 1.91377 1.90484 1.90452 1.88072 1.91574 1.90063 1.94920 1.90941 1.90126 1.88711 1.94460 1.89427 1.86131 1.89584 1.94320 1.92412 1.94014 1.91508 1.84135 1.91129 1.94000 1.91495 1.94038 1.84153 1.91373 1.94110 1.91045 1.91563 2.10424 2.18483 1.99410 2.08027 2.03441 2.16836 2.11297 2.02684 2.14337 2.11698 2.08128 2.08454 2.11063 2.09793 2.07461 1.92793 1.92575 1.95116 1.84390 1.90609 1.90580 2.09741 2.10574 2.07964 2.09847 2.07297 2.11175 2.13738 2.03511 2.11069 2.11325 2.08845 2.08148 2.07192 2.08094 2.13032 1.01282 -1.10393 3.11758 -1.01812 -3.12445 1.09682 0.00160 3.13787 1.43468 -0.69836 -2.78128 -2.62872 1.52143 -0.56149 -3.03996 1.13185 -0.94519 0.99582 -1.11555 3.09058 3.03918 0.94929 -1.13350 -0.99822 -3.08810 1.11228 -3.12454 -0.01321 1.70150 -2.49500 -0.42225 -1.41245 0.67424 2.74698 -3.11507 0.02144 -0.00463 3.13188 0.00184 3.13942 -3.08341 1.11403 -1.00790 -0.91764 -3.00339 1.15787 1.12261 -0.96314 -3.08506 -1.00790 1.11106 -3.05342 1.12388 -3.04035 -0.92164 -3.10826 -0.98930 1.12941 1.01522 3.06182 -1.10165 3.09974 -1.13685 0.98287 -1.12397 0.92263 3.04235 3.11742 -0.00661 -0.01882 3.14034 0.01009 -3.10149 3.13268 0.02110 1.00273 -1.02960 3.12910 -2.12031 2.13054 0.00606 -0.00096 3.11056 -3.13827 -0.02674 2.82145 -0.31585 -0.32423 2.82165 3.14026 -0.03200 -0.00557 3.10535 -3.14043 0.00064 0.00537 -3.13675 3.13650 0.00046 0.02512 -3.11092 -0.00003 3.13635 -3.14109 -0.00471 -3.13149 0.00715 0.00487 -3.13969 -0.00508 3.13956 -3.14149 0.00315</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">0.000070 0.000009 0.005346 0.001334</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">-8.373837e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 18 19 19 20 20 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">11 12 13 21 44 7 8 9 6 10 13 15 10 24 25 11 26 27 12 28 29 30 31 32 33 34 35 14 16 18 16 17 36 19 20 37 38 39 21 40 22 41 23 23 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.472 1.4735 1.2738 1.4065 0.9894 1.4768 1.4854 1.4858 1.3729 1.4808 1.4301 1.3517 1.5497 1.118 1.1043 1.5377 1.1196 1.1061 1.5374 1.1059 1.1191 1.1012 1.1006 1.1115 1.1026 1.1025 1.1114 1.4695 1.3849 1.5051 1.4438 1.489 1.0946 1.4213 1.4209 1.1055 1.1057 1.1026 1.4137 1.0976 1.4104 1.0929 1.4127 1.4109 1.0953 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">11 21 7 7 8 6 6 10 5 4 4 4 10 10 24 4 4 4 11 11 26 4 4 4 12 12 28 5 5 5 7 7 30 1 1 1 8 8 32 1 1 1 9 9 34 2 2 5 13 13 16 6 6 16 14 14 15 15 15 19 14 14 14 37 37 38 17 17 21 17 17 22 3 3 19 20 20 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">12 44 8 9 9 10 13 13 15 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 5 14 14 16 18 18 16 17 17 15 36 36 19 20 20 37 38 39 38 39 39 21 40 40 22 41 41 19 23 23 23 42 42 22 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">109.546 111.1084 113.3751 113.5465 110.4927 115.0654 126.5229 118.39 117.6634 110.6211 112.3524 108.8709 109.1174 107.933 107.809 110.0216 111.0992 109.6512 109.1392 109.1211 107.7572 109.7636 108.8983 111.6811 109.4012 108.934 108.1233 111.4176 108.5336 106.6452 108.6238 111.337 110.244 111.1619 109.7258 105.5013 109.5091 111.154 109.7184 111.1757 105.512 109.6489 111.2171 109.4607 109.7577 120.564 125.1816 114.2537 119.1909 116.563 124.2378 121.0642 116.1295 122.8058 121.2942 119.2484 119.4353 120.9303 120.2026 118.8666 110.4625 110.3376 111.7932 105.6475 109.2108 109.1944 120.1728 120.6498 119.1544 120.2332 118.7726 120.9942 122.4629 116.6029 120.9334 121.0802 119.6593 119.2599 118.7124 119.2291 122.0583</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="112">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">12 12 12 11 11 11 44 44 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 10 13 6 6 6 13 13 13 6 6 10 10 5 5 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 2 2 5 5 13 13 18 18 13 13 13 16 16 16 6 6 17 17 6 6 16 16 15 15 20 20 15 15 19 19 17 17 40 40 17 17 41 41 3 3 19 19 20 20 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 1 1 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">11 11 11 12 12 12 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 10 10 10 10 10 10 13 13 13 13 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">8 32 33 9 34 35 19 23 10 24 25 10 24 25 11 26 27 11 26 27 12 28 29 12 28 29 15 15 7 30 31 7 30 31 2 14 2 14 16 17 5 30 31 5 30 31 5 30 31 1 32 33 1 32 33 1 32 33 1 34 35 1 34 35 1 34 35 16 18 16 18 15 36 15 36 37 38 39 37 38 39 14 36 14 36 19 20 19 20 21 40 21 40 22 41 22 41 3 23 3 23 23 42 23 42 22 43 22 43 21 43 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">58.0305 -63.2502 178.624 -58.3341 -179.0178 62.8433 0.0919 179.7866 82.201 -40.0132 -159.3556 -150.6146 87.1713 -32.1711 -174.1768 64.8503 -54.1556 57.0563 -63.9166 177.0775 174.1322 54.3906 -64.9449 -57.1937 -176.9354 63.7292 -179.023 -0.7568 97.4889 -142.953 -24.1933 -80.9273 38.6308 157.3905 -178.4801 1.2287 -0.2654 179.4434 0.1054 179.8757 -176.6663 63.8291 -57.7483 -52.5768 -172.0815 66.3411 64.321 -55.1836 -176.761 -57.7486 63.659 -174.9478 64.3934 -174.199 -52.8059 -178.0905 -56.6829 64.7103 58.1678 175.4292 -63.1198 177.6019 -65.1368 56.3142 -64.3985 52.8629 174.3139 178.6151 -0.3785 -1.0781 179.9282 0.5783 -177.7023 179.4895 1.2089 57.4524 -58.992 179.2844 -121.4849 122.0707 0.3471 -0.0552 178.2222 -179.8098 -1.5324 161.657 -18.097 -18.5772 161.6689 179.9237 -1.8335 -0.3191 177.9236 -179.9336 0.0366 0.3075 -179.7223 179.708 0.0262 1.4391 -178.2427 -0.0019 179.6998 -179.9714 -0.2698 -179.4209 0.4094 0.2788 -179.8909 -0.2912 179.8834 -179.9941</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="6.272666"
                                 y3="-1.904837"
                                 z3="-0.143333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.212521"
                                 y3="3.274487"
                                 z3="-0.053722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.592978"
                                 y3="-1.132655"
                                 z3="-0.206597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.876992"
                                 y3="-0.265973"
                                 z3="-0.058014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.365963"
                                 y3="1.106915"
                                 z3="0.409672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.609873"
                                 y3="0.143999"
                                 z3="0.461579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.563061"
                                 y3="0.276609"
                                 z3="-0.458743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.835986"
                                 y3="-1.708835"
                                 z3="0.292893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.955261"
                                 y3="-0.001873"
                                 z3="-1.045696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.721139"
                                 y3="0.645613"
                                 z3="0.789147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.202961"
                                 y3="-2.157515"
                                 z3="0.83579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.305342"
                                 y3="-0.470471"
                                 z3="-0.478773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.201875"
                                 y3="2.467127"
                                 z3="-0.013488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.180505"
                                 y3="2.816461"
                                 z3="-0.378898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.86448"
                                 y3="0.494569"
                                 z3="0.101394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.163428"
                                 y3="1.842865"
                                 z3="-0.321968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.890429"
                                 y3="-0.584301"
                                 z3="0.174001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.422413"
                                 y3="4.237187"
                                 z3="-0.81292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.265936"
                                 y3="-0.311934"
                                 z3="-0.059616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.502265"
                                 y3="-1.916578"
                                 z3="0.48401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.221091"
                                 y3="-1.351864"
                                 z3="0.014203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.467475"
                                 y3="-2.94177"
                                 z3="0.554104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.833125"
                                 y3="-2.674888"
                                 z3="0.32008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.983021"
                                 y3="-0.438841"
                                 z3="-1.092282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.721228"
                                 y3="1.197452"
                                 z3="-1.047578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.571734"
                                 y3="-2.332896"
                                 z3="-0.598241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.064533"
                                 y3="-1.881692"
                                 z3="1.066442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.998544"
                                 y3="1.084741"
                                 z3="-1.246941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.766124"
                                 y3="-0.528329"
                                 z3="-2.014935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.228911"
                                 y3="1.459743"
                                 z3="1.32923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.585506"
                                 y3="-0.223456"
                                 z3="1.450525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.423214"
                                 y3="-1.614901"
                                 z3="1.780449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.221267"
                                 y3="-3.244794"
                                 z3="1.018163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.110745"
                                 y3="-0.360137"
                                 z3="-1.223528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.550367"
                                 y3="0.12045"
                                 z3="0.43003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.184325"
                                 y3="2.106125"
                                 z3="-0.614477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.797405"
                                 y3="4.485199"
                                 z3="-1.690696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.112433"
                                 y3="4.940229"
                                 z3="-0.017812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.481897"
                                 y3="4.414574"
                                 z3="-1.061208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.607951"
                                 y3="0.704644"
                                 z3="-0.289645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.445529"
                                 y3="-2.125808"
                                 z3="0.66619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.155152"
                                 y3="-3.964227"
                                 z3="0.79249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.595254"
                                 y3="-3.457579"
                                 z3="0.369691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.773817"
                                 y3="-0.181538"
                                 z3="-0.410274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a44" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                        </bondArray>
                        <formula concise="C17H21N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2001999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21N3O3/c1-13-11-16(14-3-2-4-15(21)12-14)18-20(17(13)22)6-5-19-7-9-23-10-8-19/h2-4,11-12,21H,5-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,20,23,7,10,8,9,11,12,16,19,14,17,21,15,13,6,4,5,3,2,1/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,22.1/rA:44OO1ONNN2CCCCCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s1s8;s1s9;s2s5;s13;s6;s14s15;s15;s14;s17;s17;s3s19;s20;s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s18;s18;s18;s19;s20;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 7.241443 0.000000 12.888951 8.965048 0.000000 2.903861 4.431059 10.506830 0.000000 6.653240 2.372712 7.336370 3.798799 0.000000 7.206455 3.658772 6.154173 4.535417 1.371917 0.000000 4.315016 3.312895 9.267289 1.476954 2.504155 3.306371 0.000000 2.483167 5.642358 10.456805 1.485486 4.470251 4.819451 2.475335 0.000000 2.484167 5.072145 11.633769 1.485910 4.940563 5.767484 2.478848 2.440966 0.000000 5.300067 2.807151 8.560274 2.489251 1.480980 2.406768 1.549912 3.203478 3.774312 0.000000 1.472004 6.798639 11.886172 2.476895 5.851037 6.263070 3.817047 1.537749 2.871957 4.470211 0.000000 1.473429 6.335788 12.918174 2.473002 6.209163 7.005857 3.816176 2.868228 1.537434 4.885507 2.406125 0.000000 7.482341 1.294162 7.691928 4.580208 1.433934 2.506301 3.251434 5.544303 5.454915 2.504057 6.864361 6.789572 0.000000 8.825866 2.458068 6.702244 5.931496 2.436381 2.859034 4.524545 6.789314 6.784928 3.807420 8.183187 8.176295 1.471915 0.000000 8.487060 4.149692 5.010131 5.793819 2.333426 1.351544 4.468152 6.114489 6.933335 3.654105 7.584300 8.247053 2.859022 2.467729 0.000000 9.232814 3.676755 5.337410 6.403401 2.733997 2.431795 4.981121 6.998971 7.389355 4.214006 8.462100 8.780443 2.465669 1.384654 1.444475 0.000000 9.263197 5.637047 3.762236 6.778875 3.676934 2.411236 5.557165 6.820804 7.961265 4.812240 8.271392 9.219614 4.348415 3.846390 1.490572 2.581792 0.000000 9.868488 2.906209 7.479143 6.995143 3.806786 4.363342 5.629887 8.014285 7.661497 5.034674 9.354466 9.054938 2.531900 1.505110 3.877961 2.554000 5.135741 0.000000 10.658634 6.547972 2.471904 8.143058 4.867017 3.721064 6.865922 8.229018 9.278953 6.122284 9.688546 10.580772 5.261810 4.405528 2.538378 3.022007 1.421541 5.417342 0.000000 8.797335 6.405931 4.222014 6.611596 4.168185 2.797790 5.599677 6.344534 7.849891 4.949250 7.717014 8.977311 5.174625 4.989320 2.523251 3.859770 1.421879 6.380982 2.445597 0.000000 11.508130 7.924588 1.406726 9.162941 6.116957 4.868376 7.966720 9.068392 10.320078 7.265329 10.487370 11.570589 6.632799 5.818573 3.831939 4.434930 2.458999 6.808199 1.413939 2.816316 0.000000 9.819979 7.804721 3.690573 7.840649 5.577451 4.206711 6.910223 7.411404 9.063379 6.312391 8.710388 10.133218 6.560675 6.265616 3.818765 5.035948 2.456648 7.588706 2.816066 1.409809 2.427852 0.000000 11.142097 8.490267 2.398532 9.044997 6.429664 5.079567 8.001342 8.722814 10.238303 7.362345 10.062637 11.382577 7.204361 6.632128 4.348118 5.286738 2.857615 7.790599 2.459558 2.456586 1.412257 1.411026 0.000000 4.631490 3.932058 8.649484 2.164883 2.694458 3.078520 1.117894 2.639143 3.004550 2.187327 4.127871 4.365759 3.575042 4.594976 4.135140 4.795061 5.037375 5.791395 6.334980 4.978573 7.345553 6.219578 7.311260 0.000000 4.801517 2.752821 9.638002 2.111076 2.771109 3.805726 1.104398 3.389108 2.535604 2.162929 4.578414 3.993918 3.004756 4.276896 4.779425 4.980254 6.013118 5.144396 7.216285 6.271190 8.408735 7.615680 8.598474 1.795662 0.000000 2.772221 6.107793 10.242819 2.158054 4.808862 4.974341 2.801142 1.119554 2.747368 3.771082 2.179015 3.309911 5.893904 7.010547 6.167371 7.099675 6.738953 8.255518 8.111934 6.183692 8.868556 7.158847 8.461792 2.521018 3.659046 0.000000 3.428733 5.592039 9.769811 2.129563 4.079877 4.239168 2.689968 1.106073 3.401426 2.875564 2.168445 3.857730 5.317263 6.494767 5.556357 6.567464 6.159647 7.816992 7.580760 5.597293 8.368960 6.637272 7.972404 2.812752 3.750742 1.797778 0.000000 3.432042 4.533512 11.847470 2.120343 4.919925 5.937877 2.684383 3.395099 1.105940 3.883281 3.858987 2.171748 5.142026 6.475569 7.019075 7.261141 8.187837 7.166239 9.444100 8.262339 10.581515 9.546205 10.641996 3.382100 2.288803 3.759899 4.229878 0.000000 2.768996 5.562001 11.518007 2.165393 5.283385 5.957054 2.814808 2.754055 1.119086 4.302668 3.312357 2.175393 5.814715 7.016169 7.034918 7.517140 7.963503 7.902719 9.243820 7.810342 10.224484 8.956384 10.109678 2.933421 2.845294 2.586513 3.771192 1.801618 0.000000 5.462673 2.497779 9.322286 2.760202 2.107285 3.246952 2.169864 3.700888 3.899946 1.101058 4.708823 4.859207 2.631841 4.047530 4.381209 4.708065 5.632079 5.063118 6.873920 5.873497 8.070747 7.240369 8.245357 3.086876 2.441391 4.461214 3.454346 3.801072 4.644709 0.000000 5.228470 3.825896 8.394063 2.743794 2.083398 2.435719 2.202495 2.934471 4.199460 1.100499 4.147826 5.104905 3.361102 4.498744 3.773343 4.633133 4.668374 5.836788 6.043817 4.528872 7.047417 5.807359 6.963207 2.582688 3.090204 3.548560 2.254947 4.542745 4.713671 1.806057 0.000000 2.122868 6.708221 12.188921 2.755060 5.904498 6.421159 4.095396 2.177370 3.287542 4.449490 1.111450 2.681782 6.866116 8.240683 7.770429 8.598456 8.529916 9.372039 9.948024 8.036478 10.793055 9.072423 10.413872 4.633641 4.817447 3.098655 2.478782 4.078419 4.002168 4.456524 4.095482 0.000000 2.061552 7.727872 12.063895 3.440728 6.548405 6.767267 4.652697 2.191846 3.853156 5.238188 1.102620 3.333602 7.673633 8.925989 8.064187 9.067191 8.578487 10.172089 9.988508 7.855089 10.659923 8.706401 10.094697 4.776357 5.500094 2.482998 2.551838 4.891337 4.097075 5.584230 4.747018 1.810639 0.000000 2.062837 7.026235 13.763101 3.438670 7.093072 7.918439 4.655295 3.852605 2.192279 5.840398 3.333316 1.102501 7.562414 8.919025 9.112662 9.574775 10.100833 9.701483 11.436166 9.886767 12.433410 11.032839 12.263638 5.130007 4.660998 4.099678 4.891924 2.559221 2.480295 5.801796 6.139830 3.666889 4.112974 0.000000 2.123123 6.218888 13.218286 2.744894 6.262618 7.160348 4.088143 3.276119 2.176486 4.870955 2.677549 1.111372 6.782842 8.227346 8.429568 8.914171 9.470526 9.058569 10.836010 9.279146 11.870461 10.476151 11.722197 4.846740 4.243296 3.993558 4.069967 2.479968 3.095528 4.612727 5.080308 2.470941 3.665689 1.810868 0.000000 10.283213 4.583860 4.719637 7.469853 3.827773 3.411105 6.033558 8.041269 8.419173 5.307243 9.519898 9.834177 3.458014 2.139011 2.202629 1.094120 2.818947 2.772208 2.706430 4.225402 4.062184 5.189123 5.142959 5.779846 5.990728 8.083904 7.601079 8.270585 8.491835 5.787826 5.695829 9.678400 10.097120 10.603861 9.989901 0.000000 9.654677 2.860998 8.206796 6.862162 4.144608 4.849069 5.524733 7.985549 7.324139 5.218726 9.301246 8.745081 2.807882 2.156911 4.502817 3.274349 5.792899 1.105729 6.140327 6.972707 7.519773 8.205381 8.461507 5.686391 4.858360 8.171245 7.940634 6.734468 7.496229 5.237550 6.141414 9.378495 10.164405 9.286246 8.805582 3.537743 0.000000 10.070272 2.860314 8.182416 7.211138 4.130701 4.846257 5.954245 8.294181 7.892897 5.208074 9.538910 9.193016 2.800653 2.155321 4.510397 3.284930 5.806763 1.105691 6.126299 7.014218 7.514821 8.246164 8.482201 6.298469 5.455800 8.670448 8.072252 7.329365 8.273516 5.009280 6.008205 9.429642 10.401135 9.857398 9.063627 3.561024 1.762054 0.000000 10.836043 3.995441 6.957233 7.959233 4.605910 4.905218 6.552657 8.901987 8.649657 5.940908 10.288246 10.070673 3.477485 2.170975 4.135128 2.694733 5.165403 1.102551 5.150326 6.517024 6.473909 7.595814 7.595834 6.594854 6.117399 9.076846 8.656370 8.190194 8.824721 6.052845 6.660623 10.340230 11.060219 10.716482 10.111631 2.453958 1.799655 1.800117 0.000000 11.190113 6.366918 2.706085 8.543419 5.038917 4.106493 7.185765 8.801381 9.619033 6.420643 10.281661 10.978007 5.130013 4.026801 2.779150 2.696717 2.196868 4.785429 1.096959 3.450110 2.167369 3.912663 3.441468 6.737410 7.384727 8.730929 8.209453 9.661555 9.610938 7.066372 6.499882 10.501897 10.673423 11.803971 11.196753 2.023951 5.547594 5.498429 4.344997 0.000000 7.763678 6.061905 5.314541 5.684425 3.714539 2.427388 4.806857 5.311084 6.957856 4.209950 6.650728 8.007939 4.926556 5.058505 2.713096 4.152373 2.169385 6.532688 3.430981 1.092546 3.908829 2.183260 3.449216 4.206309 5.598475 5.178281 4.534364 7.449414 6.951619 5.176612 3.663509 6.977265 6.769208 8.938593 8.308778 4.751082 7.048432 7.106876 6.843578 4.350401 0.000000 9.695391 8.496565 4.564496 7.990713 6.185570 4.844117 7.228294 7.362907 9.211839 6.710354 8.551265 10.164811 7.299421 7.158848 4.693006 5.995653 3.446231 8.534806 3.911415 2.171241 3.420274 1.095350 2.168216 6.510110 8.034962 7.060196 6.564791 9.804801 9.079298 7.661310 6.074555 8.948953 8.410286 11.065371 10.536274 6.231339 9.116906 9.171621 8.607774 5.007993 2.513672 0.000000 11.980055 9.583621 2.594770 10.004635 7.508150 6.150921 9.010470 9.592304 11.191898 8.398913 10.886178 12.299061 8.297932 7.708046 5.441519 6.352207 3.950962 8.832927 3.441871 3.457504 2.168042 2.197160 1.093575 8.287364 9.635447 9.286306 8.829541 11.639361 11.028377 9.290766 7.949281 11.260210 10.838031 13.174783 12.661834 6.142961 9.505381 9.527278 8.585526 4.328232 4.368265 2.527756 0.000000 13.162513 8.709353 0.989349 10.656967 7.301293 6.233804 9.348237 10.742206 11.747651 8.618995 12.202474 13.082529 7.472158 6.346190 4.982019 5.036039 3.947695 6.951603 2.535632 4.696410 1.990176 4.413706 3.242915 8.787124 9.615802 10.568543 10.092787 11.869792 11.656133 9.314977 8.564030 12.474829 12.462183 13.909505 13.354070 4.261403 7.689955 7.644462 6.322068 2.343255 5.773181 5.371230 3.567885 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3976239 0.1080795 0.0869854</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-13.99757 -10.00816 -9.97899 -9.96654 -9.94826 -9.93883 -9.93847 -9.93747 -9.93721 -9.93546 -9.92678 -9.92399 -9.92262 -9.92194 -9.91643 -9.91248 -9.90632 -9.90543 -0.97928 -0.97696 -0.93056 -0.92107 -0.84404 -0.81087 -0.77996 -0.76007 -0.70983 -0.69873 -0.68621 -0.67968 -0.66396 -0.63578 -0.60779 -0.58785 -0.58503 -0.57054 -0.54847 -0.54700 -0.51053 -0.50413 -0.48534 -0.46461 -0.45610 -0.44553 -0.43173 -0.42755 -0.42176 -0.41943 -0.41884 -0.41126 -0.40285 -0.39276 -0.38687 -0.38193 -0.37381 -0.36737 -0.36573 -0.36344 -0.35464 -0.35004 -0.34317 -0.34147 -0.33716 -0.33124 -0.32520 -0.31967 -0.31393 -0.30968 -0.30221 -0.29427 -0.27651 -0.26226 -0.25554 -0.24209 -0.21407 -0.20665 -0.20216 -0.19620 -0.17193</array>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
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                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="1.193215"
                                 y3="3.231434"
                                 z3="-0.092009">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.635877"
                                 y3="-1.039945"
                                 z3="0.221876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.88705"
                                 y3="-0.259302"
                                 z3="-0.027249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.357512"
                                 y3="1.086044"
                                 z3="0.376363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.620306"
                                 y3="0.123985"
                                 z3="0.432466">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a44" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
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                           <bond atomRefs2="a7 a25" order="S"/>
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                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                        </bondArray>
                        <formula concise="C17H21N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2001999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21N3O3/c1-13-11-16(14-3-2-4-15(21)12-14)18-20(17(13)22)6-5-19-7-9-23-10-8-19/h2-4,11-12,21H,5-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,20,23,7,10,8,9,11,12,16,19,14,17,21,15,13,6,4,5,3,2,1/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,22.1/rA:44OO1ONNN2CCCCCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s1s8;s1s9;s2s5;s13;s6;s14s15;s15;s14;s17;s17;s3s19;s20;s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s18;s18;s18;s19;s20;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.596630 8.615079 1.795778 0.000000 2.771868 6.085936 10.358049 2.158079 4.811621 4.992374 2.801372 1.119634 2.747915 3.768334 2.178776 3.309972 5.889665 7.012274 6.189932 7.113633 6.776913 8.246517 8.192359 6.182215 8.957762 7.178177 8.524346 2.522355 3.661193 0.000000 3.428684 5.570142 9.787226 2.129484 4.083308 4.254337 2.690442 1.106050 3.401491 2.872686 2.168437 3.857702 5.313203 6.497184 5.574368 6.579677 6.191010 7.812726 7.596456 5.664010 8.397927 6.712355 8.026246 2.816708 3.750914 1.797859 0.000000 3.432043 4.516528 11.927103 2.120159 4.916868 5.945881 2.683713 3.395102 1.105929 3.884299 3.858809 2.171692 5.129853 6.460116 7.023514 7.256340 8.201383 7.134849 9.494278 8.240956 10.635638 9.539250 10.669597 3.379255 2.288327 3.760493 4.229673 0.000000 2.769451 5.542079 11.661735 2.165326 5.282234 5.970377 2.813923 2.754879 1.119130 4.301866 3.313091 2.175454 5.805431 7.007127 7.048592 7.520535 7.989438 7.877557 9.337993 7.766078 10.321931 8.933500 10.154312 2.929899 2.846630 2.587806 3.771911 1.801534 0.000000 5.455998 2.491541 9.249126 2.755143 2.107603 3.244864 2.168915 3.692035 3.897713 1.101164 4.699668 4.855397 2.631498 4.045641 4.376168 4.706151 5.628756 5.060987 6.819688 5.929381 8.027916 7.289456 8.247058 3.087109 2.442307 4.453804 3.443347 3.801863 4.642744 0.000000 5.232634 3.809289 8.329262 2.747986 2.082708 2.433010 2.203188 2.935221 4.203376 1.100553 4.151836 5.110968 3.357779 4.497736 3.770819 4.633070 4.669835 5.835561 5.995187 4.600109 7.011548 5.869909 6.973712 2.581291 3.090402 3.545374 2.254462 4.547676 4.714589 1.806226 0.000000 2.122888 6.688368 12.178155 2.755326 5.906319 6.433378 4.095862 2.177484 3.287484 4.449458 1.111469 2.681633 6.858353 8.236163 7.782956 8.604237 8.556109 9.358531 9.943564 8.115056 10.804868 9.160920 10.466555 4.635701 4.816752 3.098619 2.478964 4.077977 4.002696 4.447184 4.103145 0.000000 2.061601 7.706203 12.112206 3.440675 6.551084 6.783163 4.652803 2.191812 3.853330 5.236257 1.102620 3.333614 7.667654 8.925818 8.084035 9.079181 8.615364 10.162197 10.023708 7.913959 10.711504 8.782596 10.164331 4.778105 5.500509 2.482667 2.551824 4.891301 4.098064 5.574079 4.749009 1.810557 0.000000 2.062882 7.008863 13.859751 3.438639 7.091700 7.930046 4.654755 3.852635 2.192238 5.840926 3.333313 1.102496 7.551192 8.906290 9.122902 9.574467 10.124237 9.671959 11.496905 9.879597 12.503290 11.043360 12.310216 5.127524 4.661058 4.099740 4.891911 2.559335 2.480128 5.799253 6.145380 3.666733 4.113054 0.000000 2.123102 6.202104 13.242549 2.745313 6.261818 7.170023 4.088325 3.276180 2.176527 4.872632 2.677390 1.111388 6.771717 8.214813 8.436407 8.912336 9.489030 9.032506 10.851066 9.312673 11.897397 10.521323 11.762128 4.846218 4.242481 3.993667 4.069967 2.479807 3.095616 4.609284 5.089368 2.470621 3.665479 1.810825 0.000000 10.284768 4.566336 4.742732 7.469102 3.827934 3.410800 6.031890 8.047452 8.414021 5.307221 9.525608 9.830419 3.457853 2.144113 2.199064 1.094559 2.804529 2.781698 2.726942 4.179740 4.063257 5.142823 5.113840 5.783403 5.981954 8.091857 7.611226 8.260416 8.487319 5.788871 5.696028 9.683479 10.106399 10.597916 9.985513 0.000000 9.615385 2.840355 8.281508 6.827143 4.132388 4.845219 5.494654 7.957502 7.280506 5.200312 9.268867 8.700042 2.798533 2.156637 4.502503 3.279554 5.790766 1.105527 6.190493 6.917937 7.556621 8.156248 8.451119 5.662386 4.819020 8.145788 7.919486 6.685213 7.453944 5.222143 6.126090 9.345641 10.135598 9.237525 8.760000 3.551169 0.000000 10.059504 2.863243 8.125529 7.203194 4.136869 4.851325 5.949438 8.292383 7.877168 5.213446 9.534290 9.176702 2.807762 2.155201 4.507301 3.281419 5.797527 1.105713 6.085824 7.023248 7.475125 8.248113 8.461662 6.298237 5.441461 8.669991 8.076195 7.307984 8.258211 5.017387 6.017651 9.424860 10.399654 9.837394 9.046830 3.565792 1.761872 0.000000 10.816034 3.980995 6.985195 7.941597 4.604955 4.908106 6.536650 8.892750 8.621705 5.937531 10.276899 10.043613 3.475688 2.171073 4.135837 2.696408 5.160559 1.102633 5.170057 6.483663 6.481545 7.561128 7.577191 6.582810 6.090065 9.067818 8.655364 8.155540 8.795460 6.053021 6.661973 10.330126 11.053092 10.684193 10.085644 2.464677 1.800053 1.800022 0.000000 11.237791 6.314998 2.713110 8.570160 4.993334 4.063296 7.233761 8.831642 9.691650 6.363177 10.288175 11.022733 5.099399 4.030393 2.766503 2.718893 2.194342 4.812787 1.097578 3.449638 2.171423 3.914408 3.444230 6.853464 7.453362 8.823831 8.196392 9.727606 9.742520 6.961158 6.402891 10.454970 10.686263 11.876637 11.191824 2.111736 5.654287 5.429558 4.403550 0.000000 7.760858 6.049652 5.316175 5.683092 3.757520 2.482505 4.763237 5.331206 6.898790 4.284326 6.707530 7.991929 4.931520 5.039579 2.716025 4.124971 2.169871 6.499136 3.432898 1.092911 3.910743 2.184345 3.449702 4.081621 5.520095 5.116263 4.627462 7.386529 6.826230 5.289245 3.810079 7.095036 6.832387 8.889763 8.345631 4.694711 6.957942 7.135327 6.796837 4.349175 0.000000 9.730336 8.480777 4.564701 8.015147 6.215618 4.875963 7.217254 7.412053 9.192940 6.768134 8.633901 10.182629 7.300613 7.139864 4.693269 5.969305 3.444953 8.501451 3.912683 2.172105 3.421488 1.095332 2.168180 6.451386 7.993599 7.052407 6.664599 9.777253 9.010867 7.745584 6.177453 9.076825 8.505055 11.056369 10.593821 6.174104 9.042054 9.184748 8.560426 5.009712 2.515297 0.000000 12.047180 9.552996 2.594373 10.046495 7.509070 6.152692 9.039422 9.652490 11.236200 8.409861 10.953367 12.351823 8.286857 7.694024 5.436714 6.336396 3.947665 8.815470 3.441375 3.457277 2.168073 2.196459 1.093591 8.327594 9.654854 9.355614 8.888645 11.671755 11.079270 9.293696 7.961597 11.320073 10.916911 13.228989 12.708243 6.112473 9.494345 9.504550 8.564686 4.331846 4.368576 2.526869 0.000000 13.241269 8.664911 0.989361 10.705196 7.266739 6.202151 9.415308 10.796056 11.850288 8.572053 12.231205 13.156326 7.449468 6.351459 4.976156 5.051948 3.947502 6.977541 2.536027 4.698050 1.989826 4.414694 3.243045 8.926547 9.704558 10.694894 10.095958 11.963610 11.827375 9.215729 8.474613 12.440413 12.499004 14.017669 13.369382 4.311771 7.800987 7.573631 6.373600 2.351001 5.775179 5.371775 3.567501 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4055014 0.1072803 0.0866443</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= 255 255 255 255 255 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="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= 13198 LenP2D= 40796.</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= 6.65D-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= 255 255 255 255 255 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">-1048.51657360523</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.81900990348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.697563701753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.46825466463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.649244761146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.86259044810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.394335783471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.88309237486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020501926757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94130516230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058212787446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94471915927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003413996968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94530427665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000585117376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94540817497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103898323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94543015792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021982954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94536463484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000065523080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94531349590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000051138939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94536586566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052369756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94536927290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003407235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94536936179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94536940116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94536940409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94536940422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94536940425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-1048.94536940</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">1.043831135064e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.089597890075e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.174764433171e+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">-1.25344161e+00 3.72247945e-01 -2.77343222e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">8 8 8 7 7 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">-0.000011726 -0.000023327 0.000012551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017584741 -0.014652021 0.000871376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000114093 -0.000041098 0.000023214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000109445 -0.000007595 0.000021165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001021033 0.003893084 -0.000939069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000849888 0.000544674 0.000029178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000040616 0.000030525 -0.000109697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010374 0.000001487 0.000001029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009235 0.000043924 -0.000014283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000126845 0.000163005 0.000016268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000015046 -0.000003125 -0.000000499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006787 0.000016408 0.000007802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013151324 0.009382797 -0.000244925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003494529 0.000872294 0.000405765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000767346 0.000572439 -0.000318396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000040426 -0.000867206 0.000237041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000132221 -0.000038770 -0.000014509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000040579 0.000163657 -0.000032424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000036751 0.000004856 -0.000000964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005343 -0.000026295 -0.000002584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000086438 0.000113911 -0.000032363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000012334 -0.000004346 -0.000000012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000073809 -0.000031029 0.000016438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005411 -0.000021525 -0.000013869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000050663 0.000015401 0.000044940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000010 -0.000004387 -0.000004986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004114 -0.000004694 0.000010735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004241 -0.000015068 0.000003657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005253 0.000001874 0.000012584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000063652 0.000090989 -0.000051170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010986 -0.000043306 0.000028896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001756 0.000000138 -0.000001452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000658 -0.000004332 0.000002455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007179 0.000001324 0.000000633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001453 -0.000003699 -0.000005056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000129294 0.000026052 0.000018453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005580 -0.000058280 0.000104515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006049 -0.000102257 -0.000051174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000104103 0.000012579 -0.000033140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000011116 -0.000019736 0.000006764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007503 -0.000026057 0.000002903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002840 0.000018501 -0.000003269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008835 0.000004257 0.000001665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000015827 0.000023977 -0.000006186</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.017584741</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.002490947</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">-1048.94595129297</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94596668405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015391079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94596666855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000015501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94596669523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94596669909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94596669983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94596669993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94596669993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-1048.94596670</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.043907647472e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.091086146630e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.175473681358e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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">-18.801360 -18.757016 -18.738752 -14.090972 -14.054031 -13.997384 -10.006997 -9.978733 -9.964833 -9.946791 -9.938714 -9.937481 -9.937410 -9.936708 -9.934532 -9.926590 -9.923847 -9.922529 -9.921405 -9.916382 -9.912339 -9.906883 -9.905202 -0.979097 -0.978804 -0.930478 -0.929348 -0.843930 -0.810410 -0.779674 -0.759500 -0.709587 -0.698645 -0.685897 -0.679555 -0.663690 -0.635413 -0.606500 -0.587756 -0.584916 -0.570427 -0.548035 -0.547045 -0.510421 -0.504011 -0.484531 -0.464823 -0.455498 -0.445231 -0.431811 -0.426677 -0.422779 -0.419434 -0.417699 -0.411598 -0.402417 -0.392712 -0.386834 -0.381740 -0.373573 -0.367253 -0.365025 -0.363640 -0.354495 -0.349785 -0.344143 -0.340300 -0.337439 -0.332743 -0.324920 -0.320189 -0.313876 -0.309331 -0.301841 -0.294899 -0.275588 -0.262890 -0.255453 -0.241957 -0.213472 -0.207725 -0.202087 -0.196485 -0.171776 -0.099832 -0.073172 -0.037999 -0.012577 0.022483 0.049070 0.056349 0.069120 0.075367 0.080961 0.090764 0.096539 0.097228 0.099414 0.105241 0.111811 0.115019 0.125463 0.132577 0.133171 0.135598 0.138964 0.142743 0.148494 0.152244 0.153812 0.159331 0.163446 0.165306 0.168118 0.176838 0.183080 0.187604 0.188321 0.199615 0.203668 0.208153 0.209745 0.213247 0.219325 0.219852 0.222127 0.228700 0.238927 0.240496 0.245146 0.249029 0.258613 0.261562 0.265524 0.274383 0.286659 0.288479 0.293842 0.304963 0.313807 0.316217 0.323898 0.324879 0.327152 0.333664 0.339972 0.342812 0.349909 0.354738 0.359718 0.365182 0.369246 0.371078 0.373814 0.375253 0.378221 0.385121 0.388670 0.401857 0.403408 0.410572 0.412461 0.416327 0.424382 0.433494 0.451328 0.455212 0.463660 0.464651 0.474006 0.481849 0.484107 0.488023 0.504022 0.517217 0.523437 0.531920 0.545086 0.562986 0.570124 0.580577 0.594711 0.602450 0.626150 0.636416 0.653540 0.660477 0.669443 0.687143 0.696230 0.705123 0.710727 0.733673 0.754868 0.768644 0.803974 0.811572 0.819911 0.837192 0.841969 0.852716 0.868082 0.879394 0.884734 0.895263 0.908308 0.920951 0.928321 0.932252 0.939791 0.955700 0.960804 0.964129 0.974648 0.992506 0.998391 1.009342 1.030524 1.054261 1.057310 1.062044 1.065013 1.088216 1.095895 1.103812 1.113738 1.131538 1.134343 1.141956 1.150388 1.159370 1.167180 1.193699 1.202769 1.233194 1.256457 1.262506 1.276865 1.309060 1.325539 1.360995 1.454021 1.466803 1.486287 1.519100 1.561562 1.707323 1.709412 1.721731 22.267125 22.427734 22.463407 22.515428 22.536609 22.543882 22.551456 22.589946 22.597164 22.614327 22.630382 22.645385 22.650461 22.677597 22.697288 22.740087 22.774656 31.444382 31.530873 31.546518 41.509494 41.524260 41.572154</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="272">29.116949 29.118352 29.117589 22.045649 22.045775 22.049427 15.955265 15.956754 15.953262 15.954218 15.958522 15.952796 15.958475 15.956622 15.954400 15.957763 15.957411 15.957641 15.953500 15.955721 15.954653 15.954360 15.955691 2.520991 2.121152 2.388944 2.495580 1.821725 1.770301 1.620494 1.785107 1.595044 1.500292 1.648493 1.768513 1.518411 1.657238 1.701171 1.547273 1.611235 1.634414 1.566242 1.632569 1.492991 1.324434 1.334023 1.358289 1.341858 1.353222 1.280435 1.363267 1.303947 1.238840 1.452273 1.143132 1.460384 1.310930 1.401191 1.123525 1.239143 1.399697 1.424017 1.542756 1.617761 1.276763 1.549542 1.436511 1.688149 1.457315 1.531718 1.343350 1.205556 1.907855 1.442640 1.513138 1.381456 2.022461 2.030963 1.260177 1.740189 2.284976 2.215431 1.816475 1.697062 1.798841 1.644409 1.574412 1.811314 1.448142 1.957886 1.957519 1.414977 1.573309 1.270943 1.335044 1.551652 1.505115 1.400623 1.544422 1.833952 1.436969 1.762417 1.305466 1.324421 1.257372 1.221851 1.379270 1.718465 1.355920 1.756068 1.484329 0.978986 1.303634 1.411247 1.639085 1.449802 1.444352 1.570680 1.410382 1.552210 1.153656 1.152710 1.296241 1.379374 1.465894 1.646336 1.378592 1.715133 1.592693 1.393748 1.422595 1.407773 1.328371 1.268319 1.598859 1.886395 1.599593 1.720817 1.753423 1.933856 1.803399 1.742513 1.484798 1.915631 1.883957 1.794423 2.019035 1.624380 2.093888 1.671482 2.110754 1.713423 1.668041 1.874372 1.832201 1.998360 2.191550 1.775392 2.057018 2.014330 2.251962 1.961493 2.313940 1.998313 2.171414 2.072483 1.872183 1.653372 2.000501 2.128154 2.256542 1.888170 1.955248 2.083249 2.421852 2.122152 2.373270 2.387252 2.335442 2.323431 2.083272 2.490241 2.143952 3.101127 2.371312 2.211747 2.351669 2.283942 2.535761 2.489262 2.414905 2.344195 2.449262 2.478684 2.429906 2.525984 2.375766 2.485969 2.700914 2.651970 2.832939 2.953144 2.794929 2.780079 2.909757 2.806583 2.752654 2.838337 2.894506 2.917504 2.762338 2.887969 2.926347 2.761855 2.989733 2.749750 2.938141 2.888742 3.014677 2.615428 2.775133 2.765345 2.606392 2.854990 2.760352 2.620652 2.779598 2.795962 2.693902 2.660322 2.578639 2.658526 3.064981 2.776603 2.652113 2.713366 2.684842 2.757118 2.805603 3.562084 2.803942 2.896800 3.725359 3.207572 4.115879 3.481406 5.176646 5.075897 5.198586 57.412707 57.408438 57.402977 57.412392 57.410201 57.408907 57.412431 57.394644 57.376536 57.397721 57.398802 57.385005 57.390327 57.398949 57.395050 57.392832 57.380924 80.091354 80.070688 80.049188 105.845669 105.847470 105.842785</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.043907647472D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT14868.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-11T22:23:23.000+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 N N 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">-0.247312 -0.286079 -0.434958 -0.093960 -0.196526 -0.040542 -0.347376 -0.337342 -0.351434 -0.365711 -0.319217 -0.314578 0.135044 0.282438 0.024418 -0.353833 0.410891 -0.785556 -0.546909 -0.398116 0.287728 -0.190947 -0.369726 0.198024 0.251222 0.196953 0.204753 0.220187 0.191844 0.255437 0.238618 0.193644 0.214127 0.214303 0.194445 0.227927 0.252734 0.254201 0.214463 0.204676 0.273299 0.229862 0.256140 0.352742</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O O N N 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">-0.247377 -0.274508 -0.435134 -0.093641 -0.198477 -0.037422 -0.347894 -0.337052 -0.351218 -0.365453 -0.319494 -0.314664 0.140789 0.274124 0.016760 -0.362815 0.417464 -0.786419 -0.550945 -0.404549 0.289713 -0.191375 -0.366831 0.196661 0.251303 0.196282 0.205392 0.220049 0.191608 0.254459 0.239892 0.193743 0.214141 0.214239 0.194412 0.234467 0.252625 0.253029 0.215483 0.212165 0.267288 0.230125 0.256089 0.352966</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.23061884e+00 4.04615061e-01 -2.58627859e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.1279 1.0284 -0.6574</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3576</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-143.8620 -136.2344 -136.7341</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.8368 1.8528 -4.8320</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.9185 2.7091 2.2094 -10.8368 1.8528 -4.8320</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-144.8446 -42.0509 -3.0295 -79.0187 154.4748 -11.6280 18.8944 7.9791 1.5063 -10.1832</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12806.7851 -3090.2967 -392.4622 45.3422 80.3016 -22.6103 145.2056 106.7026 205.8230 -2640.9446 -2059.1968 -598.9128 -15.1761 76.3464 -38.6271</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">-1048.9459667</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.017E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.825E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.6567625,2.0141615,1.642601,-8.0569076,1.3775002,-3.5924766</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H21N3O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.2306188 0.4046151 -0.2586279</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="6.30094571"
                        y3="-1.87286675"
                        z3="-0.06411649">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000003733 -0.000003378 -0.000000983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000038692 -0.000008814 -0.000020581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003061 -0.000001781 0.000000943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000011821 0.000015293 0.000018056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000035876 0.000012090 -0.000000885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000063550 0.000011607 0.000014460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000014249 -0.000011629 0.000013165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000004172 -0.000026682 -0.000003561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000011561 -0.000011226 -0.000018129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000009660 -0.000002850 -0.000011967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000002490 0.000004198 -0.000008291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004760 0.000000538 -0.000004334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000074511 -0.000008640 0.000067234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000068792 0.000075072 -0.000003861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000062198 0.000015036 -0.000026731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000040936 -0.000046133 -0.000004798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005042 0.000002696 0.000005709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000023972 -0.000012832 0.000017462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000004292 0.000011858 0.000003957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006938 -0.000028923 -0.000010099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000008962 -0.000005770 -0.000005808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003027 0.000000831 0.000002789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000363 0.000012535 0.000000081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002562 0.000004966 -0.000004591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000005950 0.000001019 -0.000006145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001525 0.000003750 -0.000003075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001643 -0.000000603 -0.000004854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000486 0.000001157 0.000001030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003335 0.000003112 0.000000613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000006538 -0.000005043 -0.000011214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005578 -0.000002877 0.000004039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000065 -0.000005971 -0.000003184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001404 -0.000004378 -0.000005215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000651 -0.000001751 -0.000002336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000493 -0.000004128 -0.000002187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000002673 -0.000001462 0.000009829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000000431 0.000004653 -0.000000598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000006855 0.000000373 0.000001483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000008902 -0.000005233 0.000007701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000012249 0.000001970 -0.000000029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000003262 0.000015122 -0.000002491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000006276 -0.000000714 -0.000004769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000003389 0.000002093 -0.000002063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000001049 0.000000848 0.000004227</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.19321526"
                        y3="3.23143351"
                        z3="-0.09200919"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.63587742"
                        y3="-1.03994544"
                        z3="0.22187554"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.8870502"
                        y3="-0.25930213"
                        z3="-0.02724891"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.35751214"
                        y3="1.0860436"
                        z3="0.37636312"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.62030612"
                        y3="0.12398486"
                        z3="0.43246601"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.57367411"
                        y3="0.265713"
                        z3="-0.45198912"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.85654041"
                        y3="-1.69916466"
                        z3="0.3363749"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.97647615"
                        y3="0.00817539"
                        z3="-1.00151001"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.70801608"
                        y3="0.63221109"
                        z3="0.78007798"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.22039664"
                        y3="-2.12824651"
                        z3="0.90234528"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.32325105"
                        y3="-0.44116427"
                        z3="-0.41170108"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.19664836"
                        y3="2.43872639"
                        z3="-0.05902403"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.17625082"
                        y3="2.78787071"
                        z3="-0.44979363"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.86966016"
                        y3="0.47629834"
                        z3="0.05565091"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.16248626"
                        y3="1.81735808"
                        z3="-0.39197213"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.90250767"
                        y3="-0.59392764"
                        z3="0.12714876"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.40482357"
                        y3="4.20080712"
                        z3="-0.91544046"/>
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                        id="a19"
                        x3="-4.28712444"
                        y3="-0.27342756"
                        z3="0.13680464"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.51393072"
                        y3="-1.95910321"
                        z3="0.19234267"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.25419963"
                        y3="-1.30245651"
                        z3="0.20344419"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.49172815"
                        y3="-2.97342228"
                        z3="0.25867369"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.86733172"
                        y3="-2.65992207"
                        z3="0.26191543"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.01229478"
                        y3="-0.45972933"
                        z3="-1.09119125"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.7307542"
                        y3="1.18535495"
                        z3="-1.04288918"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.61175906"
                        y3="-2.33427514"
                        z3="-0.55261186"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.07613315"
                        y3="-1.8733577"
                        z3="1.10055343"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.01103639"
                        y3="1.09349995"
                        z3="-1.21116495"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.80675843"
                        y3="-0.52804922"
                        z3="-1.96903853"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.20303611"
                        y3="1.44975082"
                        z3="1.32702054"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.56435054"
                        y3="-0.23593242"
                        z3="1.44106567"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.42175523"
                        y3="-1.57496894"
                        z3="1.84505513"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.24766941"
                        y3="-3.21358311"
                        z3="1.09488561"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.13785011"
                        y3="-0.3286888"
                        z3="-1.14605423"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.54935111"
                        y3="0.16010643"
                        z3="0.49523694"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.17715397"
                        y3="2.06586361"
                        z3="-0.71870314"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.75185456"
                        y3="4.43440859"
                        z3="-1.77639971"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.12082867"
                        y3="4.9173811"
                        z3="-0.12267975"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.45606231"
                        y3="4.3730036"
                        z3="-1.20012272"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.61946316"
                        y3="0.7725181"
                        z3="0.12179058"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.44871598"
                        y3="-2.20357049"
                        z3="0.1894528"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.18172759"
                        y3="-4.02300732"
                        z3="0.30364264"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.63884072"
                        y3="-3.43342581"
                        z3="0.31097625"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.81440099"
                        y3="-0.06767496"
                        z3="0.18119566"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a44" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.2001999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H21N3O3/c1-13-11-16(14-3-2-4-15(21)12-14)18-20(17(13)22)6-5-19-7-9-23-10-8-19/h2-4,11-12,21H,5-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,20,23,7,10,8,9,11,12,16,19,14,17,21,15,13,6,4,5,3,2,1/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,22.1/rA:44OO1ONNN2CCCCCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s1s8;s1s9;s2s5;s13;s6;s14s15;s15;s14;s17;s17;s3s19;s20;s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s18;s18;s18;s19;s20;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000207194</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H21N3O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="6.30095"
                        y3="-1.87287"
                        z3="-0.06412"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.19322"
                        y3="3.23143"
                        z3="-0.09201"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.63588"
                        y3="-1.03995"
                        z3="0.22188"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.88705"
                        y3="-0.2593"
                        z3="-0.02725"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.35751"
                        y3="1.08604"
                        z3="0.37636"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.62031"
                        y3="0.12399"
                        z3="0.43247"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.57367"
                        y3="0.26571"
                        z3="-0.45199"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.85654"
                        y3="-1.69917"
                        z3="0.33638"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.97648"
                        y3="0.00818"
                        z3="-1.00151"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.70802"
                        y3="0.63221"
                        z3="0.78008"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.2204"
                        y3="-2.12825"
                        z3="0.90235"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.32325"
                        y3="-0.44116"
                        z3="-0.4117"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.19665"
                        y3="2.43873"
                        z3="-0.05902"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.17625"
                        y3="2.78787"
                        z3="-0.44979"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.86966"
                        y3="0.4763"
                        z3="0.05565"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.16249"
                        y3="1.81736"
                        z3="-0.39197"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.90251"
                        y3="-0.59393"
                        z3="0.12715"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.40482"
                        y3="4.20081"
                        z3="-0.91544"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.28712"
                        y3="-0.27343"
                        z3="0.13681"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.51393"
                        y3="-1.9591"
                        z3="0.19234"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.2542"
                        y3="-1.30246"
                        z3="0.20344"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.49173"
                        y3="-2.97342"
                        z3="0.25867"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.86733"
                        y3="-2.65992"
                        z3="0.26192"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.01229"
                        y3="-0.45973"
                        z3="-1.09119"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.73075"
                        y3="1.18536"
                        z3="-1.04289"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.61176"
                        y3="-2.33427"
                        z3="-0.55261"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.07613"
                        y3="-1.87336"
                        z3="1.10055"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.01104"
                        y3="1.0935"
                        z3="-1.21117"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.80676"
                        y3="-0.52805"
                        z3="-1.96904"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.20304"
                        y3="1.44975"
                        z3="1.32702"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.56435"
                        y3="-0.23593"
                        z3="1.44107"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.42176"
                        y3="-1.57497"
                        z3="1.84506"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.24767"
                        y3="-3.21358"
                        z3="1.09489"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.13785"
                        y3="-0.32869"
                        z3="-1.14605"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.54935"
                        y3="0.16011"
                        z3="0.49524"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.17715"
                        y3="2.06586"
                        z3="-0.7187"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.75186"
                        y3="4.43441"
                        z3="-1.7764"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.12083"
                        y3="4.91738"
                        z3="-0.12268"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.45606"
                        y3="4.3730"
                        z3="-1.20012"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.61946"
                        y3="0.77252"
                        z3="0.12179"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.44872"
                        y3="-2.20357"
                        z3="0.18945"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.18173"
                        y3="-4.02301"
                        z3="0.30364"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.63884"
                        y3="-3.43343"
                        z3="0.31098"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.8144"
                        y3="-0.06768"
                        z3="0.1812"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a44" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
               </bondArray>
               <formula concise="C17H21N3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.2001999999998</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/C17H21N3O3/c1-13-11-16(14-3-2-4-15(21)12-14)18-20(17(13)22)6-5-19-7-9-23-10-8-19/h2-4,11-12,21H,5-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,20,23,7,10,8,9,11,12,16,19,14,17,21,15,13,6,4,5,3,2,1/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,22.1/rA:44OO1ONNN2CCCCCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s1s8;s1s9;s2s5;s13;s6;s14s15;s15;s14;s17;s17;s3s19;s20;s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s18;s18;s18;s19;s20;s22;s23;s3;/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-20641.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=000207194-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">000207194</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 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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">0.000153 0.000053 0.089833 0.026088</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.388717e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1822.7588660342</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">84</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">84</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="6.300946"
                                 y3="-1.872867"
                                 z3="-0.064116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.193215"
                                 y3="3.231434"
                                 z3="-0.092009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.635877"
                                 y3="-1.039945"
                                 z3="0.221876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.88705"
                                 y3="-0.259302"
                                 z3="-0.027249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.357512"
                                 y3="1.086044"
                                 z3="0.376363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.620306"
                                 y3="0.123985"
                                 z3="0.432466">
                              <property dictRef="g:atomicType">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a44" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
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                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                        </bondArray>
                        <formula concise="C17H21N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2001999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21N3O3/c1-13-11-16(14-3-2-4-15(21)12-14)18-20(17(13)22)6-5-19-7-9-23-10-8-19/h2-4,11-12,21H,5-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,20,23,7,10,8,9,11,12,16,19,14,17,21,15,13,6,4,5,3,2,1/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,22.1/rA:44OO1ONNN2CCCCCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s1s8;s1s9;s2s5;s13;s6;s14s15;s15;s14;s17;s17;s3s19;s20;s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s18;s18;s18;s19;s20;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.587806 3.771911 1.801534 0.000000 5.455998 2.491541 9.249125 2.755143 2.107603 3.244864 2.168916 3.692036 3.897713 1.101164 4.699669 4.855398 2.631499 4.045642 4.376168 4.706151 5.628756 5.060987 6.819687 5.929381 8.027916 7.289456 8.247058 3.087110 2.442307 4.453804 3.443347 3.801864 4.642744 0.000000 5.232634 3.809290 8.329262 2.747986 2.082708 2.433011 2.203188 2.935221 4.203375 1.100553 4.151837 5.110968 3.357779 4.497737 3.770819 4.633070 4.669836 5.835561 5.995187 4.600110 7.011549 5.869909 6.973713 2.581291 3.090402 3.545374 2.254462 4.547676 4.714589 1.806226 0.000000 2.122888 6.688369 12.178155 2.755326 5.906319 6.433378 4.095862 2.177484 3.287484 4.449458 1.111469 2.681633 6.858353 8.236163 7.782955 8.604236 8.556109 9.358531 9.943564 8.115056 10.804868 9.160920 10.466555 4.635700 4.816752 3.098619 2.478964 4.077977 4.002696 4.447184 4.103144 0.000000 2.061601 7.706203 12.112205 3.440675 6.551084 6.783162 4.652803 2.191812 3.853329 5.236256 1.102620 3.333615 7.667654 8.925818 8.084034 9.079180 8.615364 10.162197 10.023707 7.913958 10.711504 8.782596 10.164331 4.778105 5.500509 2.482667 2.551824 4.891301 4.098064 5.574079 4.749008 1.810557 0.000000 2.062882 7.008864 13.859750 3.438639 7.091700 7.930046 4.654755 3.852635 2.192238 5.840925 3.333313 1.102496 7.551192 8.906290 9.122902 9.574466 10.124238 9.671959 11.496904 9.879597 12.503290 11.043360 12.310216 5.127523 4.661059 4.099740 4.891911 2.559336 2.480129 5.799253 6.145379 3.666733 4.113054 0.000000 2.123102 6.202105 13.242548 2.745313 6.261818 7.170023 4.088325 3.276180 2.176527 4.872632 2.677390 1.111388 6.771717 8.214813 8.436407 8.912336 9.489030 9.032507 10.851065 9.312673 11.897397 10.521323 11.762128 4.846218 4.242482 3.993666 4.069966 2.479807 3.095617 4.609284 5.089368 2.470621 3.665478 1.810825 0.000000 10.284769 4.566336 4.742732 7.469102 3.827934 3.410800 6.031890 8.047452 8.414021 5.307221 9.525609 9.830419 3.457852 2.144113 2.199065 1.094559 2.804530 2.781697 2.726942 4.179740 4.063258 5.142823 5.113841 5.783403 5.981954 8.091857 7.611226 8.260416 8.487319 5.788871 5.696028 9.683479 10.106399 10.597916 9.985513 0.000000 9.615386 2.840355 8.281508 6.827144 4.132388 4.845219 5.494655 7.957503 7.280507 5.200313 9.268868 8.700043 2.798533 2.156637 4.502504 3.279554 5.790767 1.105527 6.190493 6.917937 7.556621 8.156249 8.451119 5.662387 4.819020 8.145788 7.919487 6.685213 7.453944 5.222144 6.126090 9.345642 10.135598 9.237526 8.760001 3.551169 0.000000 10.059505 2.863243 8.125528 7.203194 4.136868 4.851325 5.949438 8.292383 7.877168 5.213446 9.534291 9.176702 2.807762 2.155200 4.507302 3.281419 5.797527 1.105712 6.085824 7.023247 7.475125 8.248113 8.461662 6.298237 5.441461 8.669991 8.076195 7.307984 8.258210 5.017387 6.017651 9.424860 10.399654 9.837394 9.046831 3.565791 1.761872 0.000000 10.816035 3.980995 6.985195 7.941597 4.604955 4.908106 6.536650 8.892750 8.621705 5.937531 10.276899 10.043613 3.475688 2.171073 4.135838 2.696409 5.160560 1.102632 5.170058 6.483663 6.481546 7.561129 7.577191 6.582810 6.090065 9.067817 8.655364 8.155539 8.795459 6.053021 6.661974 10.330125 11.053092 10.684193 10.085644 2.464677 1.800052 1.800021 0.000000 11.237791 6.314998 2.713110 8.570159 4.993334 4.063296 7.233761 8.831641 9.691650 6.363177 10.288175 11.022732 5.099399 4.030393 2.766503 2.718893 2.194342 4.812787 1.097578 3.449637 2.171423 3.914408 3.444230 6.853464 7.453362 8.823831 8.196391 9.727606 9.742520 6.961158 6.402891 10.454970 10.686263 11.876637 11.191824 2.111736 5.654287 5.429558 4.403551 0.000000 7.760858 6.049652 5.316175 5.683092 3.757520 2.482505 4.763237 5.331205 6.898790 4.284326 6.707530 7.991929 4.931519 5.039579 2.716025 4.124971 2.169871 6.499135 3.432897 1.092911 3.910743 2.184345 3.449702 4.081621 5.520095 5.116263 4.627462 7.386528 6.826230 5.289245 3.810080 7.095036 6.832387 8.889762 8.345630 4.694711 6.957942 7.135326 6.796837 4.349174 0.000000 9.730337 8.480777 4.564700 8.015147 6.215618 4.875964 7.217254 7.412053 9.192940 6.768134 8.633902 10.182629 7.300613 7.139864 4.693268 5.969305 3.444952 8.501451 3.912682 2.172105 3.421487 1.095331 2.168180 6.451386 7.993599 7.052408 6.664599 9.777253 9.010867 7.745584 6.177454 9.076825 8.505055 11.056369 10.593821 6.174104 9.042054 9.184748 8.560427 5.009712 2.515297 0.000000 12.047180 9.552997 2.594373 10.046495 7.509070 6.152693 9.039422 9.652490 11.236200 8.409861 10.953367 12.351823 8.286857 7.694025 5.436714 6.336396 3.947665 8.815470 3.441375 3.457277 2.168073 2.196459 1.093591 8.327594 9.654854 9.355614 8.888645 11.671754 11.079270 9.293697 7.961598 11.320073 10.916911 13.228989 12.708243 6.112473 9.494346 9.504550 8.564686 4.331846 4.368577 2.526868 0.000000 13.241270 8.664911 0.989361 10.705196 7.266739 6.202151 9.415308 10.796056 11.850288 8.572053 12.231205 13.156326 7.449467 6.351459 4.976156 5.051949 3.947502 6.977541 2.536027 4.698049 1.989826 4.414694 3.243045 8.926547 9.704558 10.694894 10.095958 11.963610 11.827375 9.215729 8.474613 12.440413 12.499004 14.017668 13.369382 4.311771 7.800988 7.573631 6.373601 2.351001 5.775179 5.371774 3.567501 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H21N3O3</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="6.17439"
                                 y3="-1.852388"
                                 z3="-0.228113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.057522"
                                 y3="3.207917"
                                 z3="0.367327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.767032"
                                 y3="-1.063636"
                                 z3="-0.042634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.756967"
                                 y3="-0.258846"
                                 z3="-0.007813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.218597"
                                 y3="1.018549"
                                 z3="0.520105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.758067"
                                 y3="0.058261"
                                 z3="0.426258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.449657"
                                 y3="0.320314"
                                 z3="-0.377293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.723417"
                                 y3="-1.735196"
                                 z3="0.152258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.861637"
                                 y3="0.140755"
                                 z3="-0.917538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.563231"
                                 y3="0.512789"
                                 z3="0.87924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.078698"
                                 y3="-2.238931"
                                 z3="0.67571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.19949"
                                 y3="-0.38634"
                                 z3="-0.373568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.062148"
                                 y3="2.418555"
                                 z3="0.273742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.304878"
                                 y3="2.81885"
                                 z3="-0.087448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.0018"
                                 y3="0.459726"
                                 z3="0.08136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.289969"
                                 y3="1.849953"
                                 z3="-0.180904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.03352"
                                 y3="-0.609804"
                                 z3="-0.013136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.528653"
                                 y3="4.282739"
                                 z3="-0.356542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.418752"
                                 y3="-0.29336"
                                 z3="0.018021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.643311"
                                 y3="-1.970948"
                                 z3="-0.131324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.384712"
                                 y3="-1.321435"
                                 z3="-0.074495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.620015"
                                 y3="-2.984409"
                                 z3="-0.222284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.996117"
                                 y3="-2.674011"
                                 z3="-0.198301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.900268"
                                 y3="-0.309408"
                                 z3="-1.120001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.614524"
                                 y3="1.31292"
                                 z3="-0.832408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.494486"
                                 y3="-2.240931"
                                 z3="-0.82006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.930971"
                                 y3="-2.013386"
                                 z3="0.871971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.897434"
                                 y3="1.244652"
                                 z3="-0.9742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.708844"
                                 y3="-0.256185"
                                 z3="-1.952693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.047592"
                                 y3="1.246521"
                                 z3="1.542259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.410526"
                                 y3="-0.438531"
                                 z3="1.411115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.263499"
                                 y3="-1.821671"
                                 z3="1.689173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.105006"
                                 y3="-3.340484"
                                 z3="0.716443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.02576"
                                 y3="-0.173414"
                                 z3="-1.071735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.409518"
                                 y3="0.083399"
                                 z3="0.61153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.299657"
                                 y3="2.141609"
                                 z3="-0.486723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.862165"
                                 y3="4.63321"
                                 z3="-1.165958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.259104"
                                 y3="4.882476"
                                 z3="0.532424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.57544"
                                 y3="4.493006"
                                 z3="-0.6319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.752908"
                                 y3="0.744666"
                                 z3="0.142596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.5777"
                                 y3="-2.212944"
                                 z3="-0.150509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.308678"
                                 y3="-4.030184"
                                 z3="-0.318069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.766765"
                                 y3="-3.446643"
                                 z3="-0.269598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.946826"
                                 y3="-0.09506"
                                 z3="0.048852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a44" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                        </bondArray>
                        <formula concise="C17H21N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2001999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21N3O3/c1-13-11-16(14-3-2-4-15(21)12-14)18-20(17(13)22)6-5-19-7-9-23-10-8-19/h2-4,11-12,21H,5-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,20,23,7,10,8,9,11,12,16,19,14,17,21,15,13,6,4,5,3,2,1/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,22.1/rA:44OO1ONNN2CCCCCCC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s1s8;s1s9;s2s5;s13;s6;s14s15;s15;s14;s17;s17;s3s19;s20;s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s18;s18;s18;s19;s20;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4055014 0.1072803 0.0866443</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= 13198 LenP2D= 40796.</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= 6.65D-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= 255 255 255 255 255 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">-1048.52095521301</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.52874407440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007788861387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.34797764943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.180766424962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.59579310138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.247815451949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.87616644287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.280373341484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.92166120544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045494762575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94092795121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019266745765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94490506941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003977118201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94577843687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000873367458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94591607312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137636250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94591832209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002248969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94593187256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013550470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94592888085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002991705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94593254762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003666769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94593246635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000081272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94593258697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94593259481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94593259540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94593259544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.94593259543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1048.94593260</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.043907860462e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.091086579788e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.175473920696e+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=699448877.</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= 1.58D-14 1.00D-09 XBig12= 6.92D+02 1.22D+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= 1.58D-14 1.00D-09 XBig12= 2.61D+02 2.85D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 6.50D-01 6.29D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 2.87D-04 1.23D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 4.82D-08 1.68D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 5.65D-12 3.06D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 1.43D-15 2.57D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.39D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 630 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 232.36 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">317.038 30.315 257.705 7.511 -2.188 122.323</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">557.803 74.611 503.897 26.232 0.568 204.318</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">PT4248.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-11T22:41:24.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-18.80136 -18.75702 -18.73874 -14.09098 -14.05402 -13.99738 -10.00700 -9.97873 -9.96483 -9.94680 -9.93871 -9.93748 -9.93741 -9.93670 -9.93452 -9.92659 -9.92385 -9.92252 -9.92140 -9.91638 -9.91233 -9.90688 -9.90520 -0.97910 -0.97880 -0.93048 -0.92934 -0.84393 -0.81041 -0.77967 -0.75950 -0.70959 -0.69865 -0.68589 -0.67955 -0.66369 -0.63541 -0.60650 -0.58775 -0.58492 -0.57043 -0.54803 -0.54704 -0.51042 -0.50401 -0.48453 -0.46482 -0.45550 -0.44523 -0.43181 -0.42668 -0.42278 -0.41943 -0.41770 -0.41160 -0.40242 -0.39271 -0.38683 -0.38174 -0.37357 -0.36725 -0.36502 -0.36364 -0.35449 -0.34979 -0.34414 -0.34030 -0.33744 -0.33274 -0.32492 -0.32019 -0.31388 -0.30933 -0.30184 -0.29490 -0.27559 -0.26288 -0.25545 -0.24196 -0.21347 -0.20772 -0.20209 -0.19649 -0.17177</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="188">-0.09983 -0.07317 -0.03800 -0.01258 0.02248 0.04908 0.05635 0.06913 0.07537 0.08097 0.09077 0.09655 0.09724 0.09942 0.10525 0.11181 0.11503 0.12548 0.13257 0.13317 0.13560 0.13897 0.14276 0.14850 0.15225 0.15381 0.15933 0.16347 0.16531 0.16813 0.17685 0.18309 0.18761 0.18832 0.19962 0.20368 0.20817 0.20975 0.21325 0.21931 0.21985 0.22213 0.22869 0.23895 0.24051 0.24515 0.24904 0.25863 0.26158 0.26554 0.27441 0.28668 0.28848 0.29385 0.30497 0.31379 0.31619 0.32391 0.32485 0.32716 0.33367 0.33999 0.34282 0.34990 0.35473 0.35973 0.36518 0.36928 0.37106 0.37382 0.37526 0.37823 0.38513 0.38871 0.40182 0.40342 0.41055 0.41247 0.41634 0.42437 0.43351 0.45134 0.45522 0.46367 0.46467 0.47399 0.48182 0.48413 0.48804 0.50401 0.51723 0.52345 0.53195 0.54509 0.56298 0.57011 0.58057 0.59470 0.60245 0.62616 0.63641 0.65353 0.66043 0.66947 0.68715 0.69623 0.70512 0.71071 0.73365 0.75487 0.76865 0.80398 0.81157 0.81988 0.83721 0.84198 0.85273 0.86810 0.87940 0.88474 0.89526 0.90831 0.92095 0.92833 0.93226 0.93980 0.95571 0.96083 0.96413 0.97468 0.99251 0.99840 1.00935 1.03054 1.05425 1.05731 1.06207 1.06503 1.08822 1.09593 1.10386 1.11374 1.13155 1.13435 1.14197 1.15040 1.15938 1.16718 1.19372 1.20278 1.23321 1.25648 1.26254 1.27687 1.30908 1.32554 1.36099 1.45403 1.46678 1.48628 1.51913 1.56156 1.70732 1.70940 1.72173 22.26713 22.42773 22.46341 22.51543 22.53661 22.54389 22.55146 22.58994 22.59717 22.61432 22.63038 22.64539 22.65047 22.67760 22.69730 22.74009 22.77466 31.44438 31.53088 31.54652 41.50949 41.52426 41.57216</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 N N 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">-0.247406 -0.274501 -0.435133 -0.093759 -0.198360 -0.037466 -0.347567 -0.337110 -0.351025 -0.365600 -0.319397 -0.314664 0.140722 0.273992 0.016844 -0.362702 0.417503 -0.786396 -0.550864 -0.404667 0.289659 -0.191349 -0.366832 0.196579 0.251251 0.196298 0.205393 0.220017 0.191539 0.254483 0.239881 0.193711 0.214122 0.214232 0.194389 0.234468 0.252619 0.253026 0.215477 0.212097 0.267342 0.230104 0.256078 0.352968</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 N N 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">-0.247406 -0.274501 -0.082165 -0.093759 -0.198360 -0.037466 0.100264 0.064581 0.060531 0.128763 0.088437 0.093957 0.140722 0.273992 0.016844 -0.128234 0.417503 -0.065273 -0.338767 -0.137325 0.289659 0.038755 -0.110754</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.22712991e+00 4.36679152e-01 -2.20393087e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.17038266e+02 3.03153043e+01 2.57704735e+02 7.51147453e+00 -2.18816818e+00 1.22323194e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.8083 -0.0004 0.0002 0.0006 1.0114 6.5373 14.9259 20.1573 22.3765</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="126">14.0897 20.0418 22.3312 47.4018 62.1009 72.0684 95.9941 108.0159 111.8855 132.0531 195.7553 216.0548 223.1226 231.6349 242.1572 252.6434 275.7138 306.7074 322.1461 340.9255 348.8682 351.8295 364.6703 393.5153 427.4971 441.6781 444.5116 468.5996 483.6088 510.5826 518.5553 557.6642 571.5197 596.4329 613.1098 651.7095 663.8897 691.6300 730.0716 747.5736 773.0738 785.9472 800.8693 808.4691 840.9964 844.8879 847.8546 893.8076 895.8258 909.3313 937.0106 952.5256 984.2355 984.7431 998.3828 1000.2880 1027.3236 1032.7127 1043.6014 1046.5670 1052.8706 1070.8371 1080.0471 1093.0708 1105.2819 1125.6999 1138.5421 1142.9849 1172.9866 1190.4464 1194.4488 1204.5090 1240.4974 1245.9165 1249.4918 1271.2859 1287.2583 1295.4749 1313.8333 1318.4942 1320.9530 1328.8728 1335.2407 1349.0213 1364.6819 1372.1243 1385.8335 1388.0851 1392.8843 1400.8987 1420.9188 1439.2034 1443.1623 1443.2108 1448.5827 1450.4478 1458.6040 1461.1238 1477.0630 1482.4575 1501.3768 1571.2779 1607.5901 1610.3554 1629.1848 2863.1615 2868.5554 2883.5045 2955.4550 2960.0975 2986.6524 3029.7375 3035.2461 3049.6565 3054.6156 3064.4162 3080.5670 3084.1418 3101.6745 3117.2516 3126.2379 3141.5900 3145.7670 3172.2002 3181.1362 3580.3753</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">3.3955 4.6791 4.8659 4.3258 4.0159 5.3094 4.7111 3.1835 1.1557 5.6897 3.9574 3.6236 4.1688 2.6826 2.2282 3.4635 4.0536 3.0277 3.4035 4.5019 1.1400 4.1477 3.4508 1.9709 5.0487 3.7143 3.6807 2.8468 4.6027 5.7254 7.2741 4.9186 3.7093 4.1274 2.6841 4.7885 4.8161 2.0390 4.7451 5.6114 4.0949 1.3814 1.3442 3.6551 1.5971 2.8877 2.8270 1.4235 2.4122 1.4374 4.2631 3.9825 3.2326 1.6640 2.5115 2.2072 2.2219 2.1791 2.6235 1.7925 1.9871 1.9824 2.1217 2.5197 2.2419 2.3973 2.2306 1.5566 1.0923 1.2303 1.6664 1.7598 1.9985 1.6747 5.8729 1.3090 1.3712 1.3441 1.3272 1.3256 1.4220 2.7963 1.2508 1.2852 1.3964 1.2634 3.1879 1.4566 5.0870 1.3066 2.8597 1.2278 1.0825 1.0475 1.0859 1.0978 1.0978 1.1359 4.3359 1.1056 2.9076 8.0166 6.1343 6.3297 6.9047 1.0706 1.0697 1.0696 1.0665 1.0665 1.0366 1.0885 1.0909 1.0710 1.0759 1.0957 1.0964 1.0981 1.1010 1.0906 1.1073 1.0879 1.0915 1.0923 1.0981 1.0660</array>
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         </module>
      </module>
   </module>
</module>
