<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000069657</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.2413"
                        y3="0.2434"
                        z3="-0.6361"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.1224"
                        y3="-0.7112"
                        z3="-0.2354"/>
                  <atom elementType="N" id="a3" x3="0.4143" y3="0.8249" z3="0.2006"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.4678"
                        y3="-0.0296"
                        z3="0.9607"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.4443"
                        y3="-0.7281"
                        z3="0.0298"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.6167"
                        y3="0.4006"
                        z3="-0.3196"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.0004"
                        y3="0.6150"
                        z3="1.6672"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.1237"
                        y3="-0.7635"
                        z3="1.5170"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.1116"
                        y3="-1.3823"
                        z3="0.5984"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.9293"
                        y3="-1.3309"
                        z3="-0.7253"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.1293"
                        y3="1.7868"
                        z3="0.0402"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.1148"
                        y3="1.2221"
                        z3="-0.8607"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.6405"
                        y3="0.8137"
                        z3="-1.1453"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
               </bondArray>
               <formula concise="C 3 H 7 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">82.0376</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/C3H7NO2/c5-2-1-4-3-6/h3-5H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,3,1,2/CRV:3.3,6.1/rA:13OO1NCCC3HHHHHHH/rB:;;s3;s1s4;s2s3;s4;s4;s5;s5;s3;s6;s1;/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-31481.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=000069657.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000069657</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">16 16 14 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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="13">0 0 2 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">0.0000000 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="12">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="12">1 1 2 3 3 3 4 4 4 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="12">5 13 6 4 6 11 5 7 8 9 10 12</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="12">1.4221 0.9724 1.2243 1.4443 1.3771 1.016 1.5192 1.0947 1.0945 1.0939 1.0949 1.1026</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="12">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="19">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">5 4 4 6 3 3 3 5 5 7 1 1 1 4 4 9 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="19">13 6 11 11 5 7 8 7 8 8 4 9 10 9 10 10 3 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="19">107.4332 123.3515 118.1581 118.49 110.0054 106.7634 109.5198 110.7001 110.5186 109.2533 109.4541 108.0631 108.4686 110.3998 111.9247 108.431 127.9134 121.5835 110.503</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="22">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">13 13 13 6 6 6 11 11 11 4 4 11 11 3 3 3 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">5 5 5 4 4 4 4 4 4 6 6 6 6 5 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="22">4 9 10 5 7 8 5 7 8 2 12 2 12 1 9 10 1 9 10 1 9 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="22">60.3001 -179.4325 -62.0755 -90.0009 149.8311 31.6561 89.7797 -30.3884 -148.5633 0.0016 179.914 -179.7782 0.1341 -61.5383 179.6325 58.7484 56.2171 -62.6122 176.5038 177.4019 58.5726 -62.3114</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">63</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">13</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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= 1275 NPrTT= 6475 LenC2= 1253 LenP2D= 4886.</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= 74 RedAO= T EigKep= 5.52D-03 NBF= 74</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74</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 11 out of a maximum of 63</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="33">0.00140 0.00436 0.00556 0.01511 0.02011 0.04371 0.05578 0.05731 0.06232 0.07934 0.09599 0.12025 0.12840 0.14045 0.15929 0.16081 0.17077 0.21252 0.21928 0.22479 0.23800 0.31998 0.33400 0.34260 0.34315 0.34968 0.35632 0.40224 0.43581 0.45715 0.49854 0.53219 0.83759</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.30159943D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00308507 0.00000738 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000727 0.00000028 0.00000028</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="53">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="53">2.77822 1.87182 2.38554 2.79279 2.61419 1.93060 2.91396 2.08628 2.08968 2.08358 2.09352 2.10660 1.89166 2.12738 2.07907 2.07336 1.96669 1.88682 1.89295 1.90991 1.90381 1.90271 1.95385 1.83401 1.94722 1.90982 1.91661 1.89985 2.16718 2.15047 1.96553 1.25043 -2.96140 -0.90540 -1.46141 2.70882 0.64809 1.76949 -0.34347 -2.40420 0.04495 -3.09592 3.09752 -0.04335 -1.09703 -3.12291 1.07594 1.00270 -1.02318 -3.10751 3.08288 1.05700 -1.02734</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="53">0.00004 0.00000 0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="53">0.00003 0.00001 0.00026 0.00004 -0.00019 -0.00003 0.00007 -0.00008 0.00010 0.00000 -0.00011 -0.00018 -0.00043 -0.00026 0.00012 0.00005 0.00010 -0.00025 0.00032 0.00010 -0.00016 -0.00012 0.00023 -0.00012 -0.00026 0.00005 -0.00001 0.00011 -0.00025 -0.00023 0.00048 -0.00565 -0.00555 -0.00561 0.00369 0.00367 0.00378 0.00475 0.00473 0.00484 0.00042 0.00014 -0.00063 -0.00091 0.00172 0.00169 0.00153 0.00154 0.00151 0.00135 0.00136 0.00133 0.00117</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="53">-0.00003 0.00006 -0.00013 0.00009 0.00012 0.00001 0.00000 0.00004 -0.00006 -0.00006 0.00004 0.00008 -0.00004 0.00010 -0.00013 -0.00004 -0.00025 0.00003 -0.00003 0.00010 0.00008 0.00008 -0.00006 0.00003 0.00011 -0.00014 0.00004 0.00001 0.00013 0.00005 -0.00017 -0.00182 -0.00200 -0.00191 -0.00001 0.00000 -0.00010 0.00095 0.00096 0.00086 0.00031 0.00043 -0.00065 -0.00053 -0.00002 0.00007 0.00011 -0.00007 0.00001 0.00006 0.00013 0.00021 0.00026</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="53">0.00000 0.00007 0.00013 0.00012 -0.00007 -0.00002 0.00006 -0.00004 0.00004 -0.00006 -0.00007 -0.00010 -0.00047 -0.00015 -0.00001 0.00001 -0.00015 -0.00022 0.00029 0.00020 -0.00008 -0.00004 0.00017 -0.00009 -0.00015 -0.00009 0.00003 0.00013 -0.00012 -0.00018 0.00030 -0.00748 -0.00755 -0.00752 0.00368 0.00368 0.00368 0.00570 0.00569 0.00570 0.00073 0.00058 -0.00128 -0.00143 0.00170 0.00176 0.00164 0.00146 0.00152 0.00141 0.00149 0.00155 0.00143</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="53">2.77821 1.87189 2.38568 2.79291 2.61412 1.93059 2.91403 2.08624 2.08971 2.08351 2.09345 2.10649 1.89119 2.12723 2.07905 2.07337 1.96654 1.88660 1.89324 1.91011 1.90373 1.90267 1.95402 1.83392 1.94706 1.90972 1.91663 1.89998 2.16706 2.15029 1.96584 1.24295 -2.96895 -0.91293 -1.45773 2.71250 0.65177 1.77519 -0.33778 -2.39850 0.04568 -3.09534 3.09624 -0.04479 -1.09533 -3.12115 1.07758 1.00417 -1.02165 -3.10610 3.08436 1.05854 -1.02591</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000044 0.000016 0.009891 0.003083</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">-1.995511e-07</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="12">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="12">1 1 2 3 3 3 4 4 4 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="12">5 13 6 4 6 11 5 7 8 9 10 12</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="12">1.4702 0.9905 1.2624 1.4779 1.3834 1.0216 1.542 1.104 1.1058 1.1026 1.1078 1.1148</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="12">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="19">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">5 4 4 6 3 3 3 5 5 7 1 1 1 4 4 9 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="19">13 6 11 11 5 7 8 7 8 8 4 9 10 9 10 10 3 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="19">108.3843 121.89 119.1217 118.7948 112.6832 108.1068 108.458 109.4298 109.0804 109.0174 111.9472 105.0809 111.5673 109.4243 109.8136 108.8535 124.1704 123.2128 112.6168</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="21">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">13 13 13 6 6 6 11 11 11 4 4 11 11 3 3 3 7 7 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="21">5 5 5 4 4 4 4 4 4 6 6 6 6 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="21">4 9 10 5 7 8 5 7 8 2 12 2 12 1 9 10 1 9 10 1 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="21">71.6445 -169.6756 -51.8759 -83.7325 155.2039 37.1329 101.3843 -19.6794 -137.7504 2.5755 -177.3833 177.475 -2.4838 -62.8553 -178.9297 61.6466 57.4507 -58.6237 -178.0473 176.6357 60.5614</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.2413"
                                 y3="0.2434"
                                 z3="-0.6361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.1224"
                                 y3="-0.7112"
                                 z3="-0.2354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a3" x3="0.4143" y3="0.8249" z3="0.2006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.4678"
                                 y3="-0.0296"
                                 z3="0.9607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.4443"
                                 y3="-0.7281"
                                 z3="0.0298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.6167"
                                 y3="0.4006"
                                 z3="-0.3196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-1.0004"
                                 y3="0.6150"
                                 z3="1.6672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.1237"
                                 y3="-0.7635"
                                 z3="1.5170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.1116"
                                 y3="-1.3823"
                                 z3="0.5984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.9293"
                                 y3="-1.3309"
                                 z3="-0.7253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.1293"
                                 y3="1.7868"
                                 z3="0.0402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.1148"
                                 y3="1.2221"
                                 z3="-0.8607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.6405"
                                 y3="0.8137"
                                 z3="-1.1453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 7 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">82.0376</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3H7NO2/c5-2-1-4-3-6/h3-5H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,3,1,2/CRV:3.3,6.1/rA:13OO1NCCC3HHHHHHH/rB:;;s3;s1s4;s2s3;s4;s4;s5;s5;s3;s6;s1;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 4.484830 0.000000 2.844366 2.338227 0.000000 2.401999 2.933321 1.444307 0.000000 1.422127 3.576586 2.428039 1.519220 0.000000 3.874151 1.224304 1.377100 2.483824 3.281123 0.000000 2.642558 3.889804 2.048499 1.094675 2.163803 3.292803 0.000000 3.353045 2.658654 2.083356 1.094510 2.161398 2.637665 1.785055 0.000000 2.045413 4.367191 3.377891 2.159430 1.093880 4.233400 2.523154 2.494655 0.000000 2.051273 3.152285 2.703706 2.179211 1.094883 3.105608 3.084743 2.541390 1.775572 0.000000 2.908472 3.207555 1.015975 2.122064 2.966656 2.064792 2.301405 2.947032 3.921277 3.380337 0.000000 4.470336 2.031922 2.043484 3.399128 4.154932 1.102613 4.057502 3.682464 5.174392 3.975259 2.252269 0.000000 0.972362 4.160848 2.456374 2.553746 1.948461 3.385526 2.891257 3.561994 2.843385 2.298155 2.341906 3.788148 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">7.7572920 1.9787559 1.9103519</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="19">-9.94108 -0.97596 -0.95475 -0.86914 -0.69738 -0.60630 -0.55046 -0.50636 -0.46972 -0.44047 -0.41560 -0.37667 -0.36537 -0.35806 -0.35168 -0.28156 -0.24559 -0.22296 -0.21514</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="50">-0.03021 0.02278 0.06664 0.10322 0.10793 0.11644 0.14110 0.16142 0.17286 0.18272 0.19271 0.21816 0.25282 0.26948 0.30097 0.31204 0.34631 0.35485 0.35812 0.39018 0.40629 0.51105 0.54790 0.57371 0.61178 0.63915 0.67146 0.71333 0.78091 0.80245 0.80420 0.85197 0.86503 0.88644 0.98112 0.98989 1.01873 1.10057 1.11948 1.12389 1.22409 1.32382 1.59693 1.65632 22.37914 22.46649 22.60038 31.41630 41.47715 41.50952</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="74">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="74">-18.76311 -18.74863 -14.04245 -10.00318 -9.94554 -9.94108 -0.97596 -0.95475 -0.86914 -0.69738 -0.60630 -0.55046 -0.50636 -0.46972 -0.44047 -0.41560 -0.37667 -0.36537 -0.35806 -0.35168 -0.28156 -0.24559 -0.22296 -0.21514 -0.03021 0.02278 0.06664 0.10322 0.10793 0.11644 0.14110 0.16142 0.17286 0.18272 0.19271 0.21816 0.25282 0.26948 0.30097 0.31204 0.34631 0.35485 0.35812 0.39018 0.40629 0.51105 0.54790 0.57371 0.61178 0.63915 0.67146 0.71333 0.78091 0.80245 0.80420 0.85197 0.86503 0.88644 0.98112 0.98989 1.01873 1.10057 1.11948 1.12389 1.22409 1.32382 1.59693 1.65632 22.37914 22.46649 22.60038 31.41630 41.47715 41.50952</array>
                     <matrix cols="74"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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-0.23867 -0.33082 -0.08764 -0.32588 -0.46369 0.00270 0.00403 0.01099 0.00227 -0.01965 0.00522 0.00096 0.00001 0.00003 -0.00005 0.00103 0.00003 0.00076 0.00631 0.00033 -0.02664 -0.05863 -0.02117 0.02884 0.13019 0.05066 0.00201 0.07053 0.00526 0.00811 -0.03455 0.10481 -0.04577 0.04939 0.01522 0.14132 0.82393 -0.71302 -0.33776 -0.23924 0.26702 1.14227 -0.07062 -0.48359 -0.10203 -0.22625 -0.15871 0.22750 0.38313 0.32302 -0.04620 -0.09226 -0.39697 0.18523 0.07293 0.30975 -0.03601 0.12180 -0.03054 0.00232 -0.17429 0.21183 0.00833 0.34310 -0.36980 0.31130 -0.97358 1.11079 -0.78338 -1.31721 0.39276 0.50027 -0.35697 0.55807 0.23909 -0.16832 0.28302 0.07768 0.10982 -0.00659 -0.03008 0.02841 0.00049 -0.04700 0.00562</matrix>
                     <list dictRef="x:label">
                        <scalar dataType="xsd:string" dictRef="x:label">1   O  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2   O  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3   N  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">7   H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
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                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="74">1.13229 0.85955 0.94441 0.89066 1.14288 1.10711 1.21675 0.40611 0.31529 0.41034 1.13248 0.85924 0.97483 0.83916 1.20281 1.09534 1.09885 0.38796 0.24069 0.39134 1.15918 0.83122 0.83216 0.65030 1.01493 0.99562 1.11140 0.17728 0.17913 0.37376 1.17425 0.81428 0.73882 0.60033 0.88530 0.89964 0.88672 0.11498 0.17498 0.11514 1.17435 0.81430 0.74993 0.56734 0.87828 0.84026 0.90064 0.14296 0.07185 0.16681 1.17450 0.81439 0.79782 0.32953 0.84147 0.90431 0.79164 0.12884 0.11066 0.16503 0.51620 0.24562 0.51122 0.24068 0.51961 0.25423 0.51944 0.25614 0.49852 0.18738 0.51947 0.31727 0.49940 0.17239</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6509 2.8947 0.5002</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0089</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-50.4501 -32.2852 -34.1352</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.7445 -2.0736 -2.5577</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.4933 6.6717 4.8216 5.7445 -2.0736 -2.5577</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">16.7086 6.9404 -1.6113 -3.3704 6.6338 6.9722 0.7801 0.8797 -1.9160 -0.4495</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-676.1733 -117.3589 -109.5095 27.8518 -15.0988 -4.2955 -0.1103 3.2096 0.3867 -114.7232 -112.9669 -37.4001 -8.7399 0.9926 -6.0080</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.32815"
                                 y3="0.205107"
                                 z3="-0.67178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.978428"
                                 y3="-0.783831"
                                 z3="-0.358334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.464475"
                                 y3="0.895406"
                                 z3="0.239237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.456783"
                                 y3="-0.001375"
                                 z3="0.968073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.440283"
                                 y3="-0.731985"
                                 z3="0.031745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.626754"
                                 y3="0.428526"
                                 z3="-0.347999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-1.024046"
                                 y3="0.606336"
                                 z3="1.694536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.144339"
                                 y3="-0.750283"
                                 z3="1.516347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.112085"
                                 y3="-1.368988"
                                 z3="0.630575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.878743"
                                 y3="-1.371378"
                                 z3="-0.677593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.279311"
                                 y3="1.9001"
                                 z3="0.233217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.227727"
                                 y3="1.242643"
                                 z3="-0.815695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.794943"
                                 y3="0.690622"
                                 z3="-1.350827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 7 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">82.0376</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3H7NO2/c5-2-1-4-3-6/h3-5H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,3,1,2/CRV:3.3,6.1/rA:13OO1NCCC3HHHHHHH/rB:;;s3;s1s4;s2s3;s4;s4;s5;s5;s3;s6;s1;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 4.429769 0.000000 3.017486 2.338585 0.000000 2.496752 2.881292 1.477881 0.000000 1.470169 3.441284 2.513873 1.542004 0.000000 3.974420 1.262375 1.383371 2.501596 3.301168 0.000000 2.731506 3.893801 2.101701 1.104014 2.174679 3.351164 0.000000 3.437131 2.622868 2.107555 1.105809 2.171498 2.657617 1.799246 0.000000 2.054406 4.248840 3.452431 2.173544 1.102581 4.262344 2.493540 2.501767 0.000000 2.141522 2.934376 2.789824 2.182470 1.107841 3.102547 3.091837 2.499165 1.797899 0.000000 3.238962 3.231163 1.021632 2.167361 3.150471 2.078207 2.346916 2.947739 4.069840 3.587928 0.000000 4.674742 2.092349 2.083870 3.454852 4.251072 1.114763 4.156943 3.708191 5.267474 4.062307 2.308418 0.000000 0.990525 4.171016 2.770416 2.765290 2.015217 3.575243 3.142550 3.749361 2.875504 2.354678 2.876553 4.095481 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">7.0201585 1.9682272 1.8938215</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= 74 74 74 74 74 MxSgAt= 13 MxSgA2= 13.</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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= 1275 NPrTT= 6475 LenC2= 1251 LenP2D= 4863.</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= 74 RedAO= T EigKep= 6.07D-03 NBF= 74</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74</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= 74 74 74 74 74 MxSgAt= 13 MxSgA2= 13.</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">-323.147510922070</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.039584371374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.107926550696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.257928049505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.218343678131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.281221907578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023293858073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.306774698906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025552791328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.308122108155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001347409249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.308191005771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068897616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.308194102754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003096983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.308176514942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017587813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.308176395094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000119848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.308176587843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000192749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.308176596335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.308176606443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.308176606600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.308176606607</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">-323.308176607</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.223148361977e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.243554954086e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.550479900674e+02</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=4782188.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       35892 IEndB=       35892 NGot=   939524096 MDV=   935636505</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   935636505 LenY=   935630588</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=   2775 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">-2.56087397e-01 1.13887545e+00 1.96811336e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="13">8 8 7 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031678986 0.010544611 -0.004279597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013895925 -0.048741275 0.008822878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007246343 0.006194590 -0.004235101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000666170 -0.007774807 0.008420600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002446358 -0.014285172 0.007143149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008184704 0.044570107 -0.010474587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006555177 -0.000670929 0.005590099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004244083 -0.003741862 0.003671932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005453531 -0.001828729 0.001995835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009545525 -0.008797360 -0.000555864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002544990 0.005703140 0.000366731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004245562 0.008589340 -0.004860874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007037443 0.010238347 -0.011605201</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048741275</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013600771</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">-323.316422706868</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.316444812876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022106008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.316444295759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000517117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.316445020934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000725175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.316445046111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.316445053138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.316445053186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.316445053192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-323.316445053</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">3.218615419646e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.235015866250e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.511919336025e+02</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=4782188.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       35892 IEndB=       35892 NGot=   939524096 MDV=   935636505</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   935636505 LenY=   935630588</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=   2775 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="74">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="74">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="74">-18.764110 -18.745499 -14.043571 -10.004439 -9.949056 -9.945349 -0.954484 -0.930852 -0.854992 -0.691766 -0.597841 -0.543958 -0.501282 -0.457406 -0.433024 -0.406645 -0.369476 -0.356223 -0.347034 -0.346359 -0.281130 -0.241872 -0.219882 -0.211801 -0.037486 0.027883 0.052874 0.093977 0.103548 0.111257 0.131984 0.157734 0.166382 0.177904 0.188902 0.214089 0.260241 0.270283 0.298658 0.305978 0.330466 0.348570 0.357848 0.381982 0.399610 0.483201 0.539177 0.558089 0.620711 0.653549 0.662157 0.715000 0.770247 0.797746 0.811703 0.840451 0.846771 0.890341 0.962703 0.974823 1.028626 1.089350 1.105147 1.116143 1.214346 1.321489 1.586892 1.651141 22.368852 22.461487 22.589317 31.412466 41.463866 41.510381</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="74">29.119363 29.118320 22.046845 15.958902 15.960096 15.958597 2.488848 2.540320 2.144194 1.614079 1.641603 1.641050 1.245589 1.530745 1.380323 1.319790 1.725312 1.518550 1.509185 1.895296 2.031618 2.127004 2.130048 2.285094 2.092439 1.449096 1.329775 1.594331 1.365093 1.396937 1.543364 1.319248 1.365609 1.200319 1.489924 1.451962 1.144274 1.143236 2.139443 1.611776 2.149638 2.413001 1.825056 1.365096 2.319152 3.118223 2.432891 2.636159 2.269506 2.486535 2.152425 2.687192 2.667933 2.932174 2.740863 2.622879 3.080936 2.877746 2.715693 2.683409 2.924240 2.647453 2.704342 2.694581 3.110909 3.132535 4.862944 4.862314 57.398534 57.408990 57.380112 80.075656 105.853407 105.849221</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.218615419646D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT328.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-10T18:09:44.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O N C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.425390 -0.222709 -0.324969 -0.404452 -0.306710 -0.058198 0.238186 0.248105 0.226160 0.224411 0.314100 0.163257 0.328210</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="19">-9.94535 -0.95448 -0.93085 -0.85499 -0.69177 -0.59784 -0.54396 -0.50128 -0.45741 -0.43302 -0.40665 -0.36948 -0.35622 -0.34703 -0.34636 -0.28113 -0.24187 -0.21988 -0.21180</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="50">-0.03749 0.02788 0.05287 0.09398 0.10355 0.11126 0.13198 0.15773 0.16638 0.17790 0.18890 0.21409 0.26024 0.27028 0.29866 0.30598 0.33047 0.34857 0.35785 0.38198 0.39961 0.48320 0.53918 0.55809 0.62071 0.65355 0.66216 0.71500 0.77025 0.79775 0.81170 0.84045 0.84677 0.89034 0.96270 0.97482 1.02863 1.08935 1.10515 1.11614 1.21435 1.32149 1.58689 1.65114 22.36885 22.46149 22.58932 31.41247 41.46387 41.51038</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="74">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="74">-18.76411 -18.74550 -14.04357 -10.00444 -9.94906 -9.94535 -0.95448 -0.93085 -0.85499 -0.69177 -0.59784 -0.54396 -0.50128 -0.45741 -0.43302 -0.40665 -0.36948 -0.35622 -0.34703 -0.34636 -0.28113 -0.24187 -0.21988 -0.21180 -0.03749 0.02788 0.05287 0.09398 0.10355 0.11126 0.13198 0.15773 0.16638 0.17790 0.18890 0.21409 0.26024 0.27028 0.29866 0.30598 0.33047 0.34857 0.35785 0.38198 0.39961 0.48320 0.53918 0.55809 0.62071 0.65355 0.66216 0.71500 0.77025 0.79775 0.81170 0.84045 0.84677 0.89034 0.96270 0.97482 1.02863 1.08935 1.10515 1.11614 1.21435 1.32149 1.58689 1.65114 22.36885 22.46149 22.58932 31.41247 41.46387 41.51038</array>
                        <matrix cols="74"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3   N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">7   H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
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                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="74">1.13238 0.85949 0.94792 0.90695 1.12943 1.15041 1.15147 0.42134 0.37917 0.36897 1.13255 0.85920 0.97532 0.86129 1.22256 1.05718 1.09014 0.42273 0.23483 0.40486 1.15922 0.83122 0.83239 0.66728 1.01563 0.97703 1.10722 0.19364 0.16324 0.37774 1.17433 0.81431 0.73779 0.60906 0.87262 0.88510 0.87920 0.10842 0.15503 0.13096 1.17443 0.81431 0.74779 0.58993 0.86172 0.83413 0.88468 0.13381 0.09376 0.16897 1.17457 0.81441 0.79821 0.35668 0.83431 0.89576 0.77275 0.13664 0.09680 0.16758 0.51256 0.25872 0.50656 0.25007 0.51553 0.25998 0.51233 0.25798 0.49511 0.19297 0.51125 0.31323 0.48947 0.17337</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O N C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.447526 -0.260652 -0.324600 -0.366827 -0.303531 -0.047724 0.228714 0.243366 0.224490 0.229688 0.311927 0.175517 0.337160</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">-1.27537903e-01 1.23997205e+00 2.68531913e-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">-0.3242 3.1517 0.6825</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2410</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-49.2826 -32.3694 -33.5269</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.2998 -1.1154 -2.5800</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.8896 6.0236 4.8660 6.2998 -1.1154 -2.5800</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">24.6249 8.4745 -1.3205 -1.2398 8.1008 7.1265 -1.0956 1.7097 0.3285 -0.5907</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-671.4105 -122.5514 -114.4418 21.9587 -12.9636 -4.0960 -1.3564 7.6900 -4.5476 -116.4356 -111.2676 -40.3704 -13.7614 1.5342 -7.9720</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">-323.3164451</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.512E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.124E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-8.0961628,4.4783944,3.6177685,4.6837367,-0.8292905,-1.9181357</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C3H7N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1275379 1.2399721 0.2685319</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="-2.32815014"
                        y3="0.20510656"
                        z3="-0.67178047">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000053974 -0.000002672 -0.000059740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000008514 -0.000015279 -0.000005574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000017179 0.000009950 -0.000107737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000015388 -0.000017287 0.000072075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000038528 -0.000045611 0.000007761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000025318 0.000051229 0.000027444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000009780 -0.000008603 -0.000004558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000007578 0.000010757 -0.000000420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000291 0.000024126 -0.000004059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000019132 -0.000005290 0.000007680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008730 -0.000005865 0.000040561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002232 -0.000019412 -0.000008037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000021562 0.000023957 0.000034604</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.97842762"
                        y3="-0.78383057"
                        z3="-0.35833421"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.46447474"
                        y3="0.89540575"
                        z3="0.23923695"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.45678263"
                        y3="-0.00137479"
                        z3="0.96807305"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.44028333"
                        y3="-0.7319853"
                        z3="0.03174523"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.62675356"
                        y3="0.42852594"
                        z3="-0.34799933"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.02404582"
                        y3="0.60633573"
                        z3="1.69453557"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.14433902"
                        y3="-0.7502826"
                        z3="1.5163469"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.11208472"
                        y3="-1.36898751"
                        z3="0.63057495"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.87874318"
                        y3="-1.37137797"
                        z3="-0.67759275"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.27931052"
                        y3="1.90009968"
                        z3="0.23321685"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.22772695"
                        y3="1.24264331"
                        z3="-0.81569538"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.79494258"
                        y3="0.69062178"
                        z3="-1.35082733"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">82.0376</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C3H7NO2/c5-2-1-4-3-6/h3-5H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,3,1,2/CRV:3.3,6.1/rA:13OO1NCCC3HHHHHHH/rB:;;s3;s1s4;s2s3;s4;s4;s5;s5;s3;s6;s1;/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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000069657</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">33</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C3H7NO2)]</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">#pfreq=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="-2.32815"
                        y3="0.20511"
                        z3="-0.67178"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.97843"
                        y3="-0.78383"
                        z3="-0.35833"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.46448"
                        y3="0.89541"
                        z3="0.23924"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.45678"
                        y3="-0.00138"
                        z3="0.96807"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.44028"
                        y3="-0.73199"
                        z3="0.03175"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.62675"
                        y3="0.42853"
                        z3="-0.3480"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.02405"
                        y3="0.60634"
                        z3="1.69454"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.14434"
                        y3="-0.75028"
                        z3="1.51635"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.11208"
                        y3="-1.36899"
                        z3="0.63058"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.87874"
                        y3="-1.37138"
                        z3="-0.67759"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.27931"
                        y3="1.9001"
                        z3="0.23322"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.22773"
                        y3="1.24264"
                        z3="-0.8157"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.79494"
                        y3="0.69062"
                        z3="-1.35083"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
               </bondArray>
               <formula concise="C 3 H 7 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">82.0376</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/C3H7NO2/c5-2-1-4-3-6/h3-5H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,3,1,2/CRV:3.3,6.1/rA:13OO1NCCC3HHHHHHH/rB:;;s3;s1s4;s2s3;s4;s4;s5;s5;s3;s6;s1;/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-10857.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=000069657-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000069657</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">16 16 14 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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="13">0 0 2 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">0.0000000 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">0.000123 0.000037 0.018111 0.006087</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">-9.512539e-07</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">238.6459258273</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">24</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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="-2.32815"
                                 y3="0.205107"
                                 z3="-0.67178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.978428"
                                 y3="-0.783831"
                                 z3="-0.358334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.464475"
                                 y3="0.895406"
                                 z3="0.239237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.456783"
                                 y3="-0.001375"
                                 z3="0.968073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.440283"
                                 y3="-0.731985"
                                 z3="0.031745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.626754"
                                 y3="0.428526"
                                 z3="-0.347999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-1.024046"
                                 y3="0.606336"
                                 z3="1.694536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.144339"
                                 y3="-0.750283"
                                 z3="1.516347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.112085"
                                 y3="-1.368988"
                                 z3="0.630575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.878743"
                                 y3="-1.371378"
                                 z3="-0.677593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.279311"
                                 y3="1.9001"
                                 z3="0.233217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.227727"
                                 y3="1.242643"
                                 z3="-0.815695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.794943"
                                 y3="0.690622"
                                 z3="-1.350827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 7 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">82.0376</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3H7NO2/c5-2-1-4-3-6/h3-5H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,3,1,2/CRV:3.3,6.1/rA:13OO1NCCC3HHHHHHH/rB:;;s3;s1s4;s2s3;s4;s4;s5;s5;s3;s6;s1;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 4.429770 0.000000 3.017486 2.338585 0.000000 2.496751 2.881292 1.477882 0.000000 1.470169 3.441284 2.513873 1.542003 0.000000 3.974420 1.262375 1.383371 2.501597 3.301168 0.000000 2.731506 3.893801 2.101702 1.104015 2.174679 3.351165 0.000000 3.437131 2.622868 2.107555 1.105810 2.171498 2.657618 1.799247 0.000000 2.054407 4.248841 3.452432 2.173544 1.102582 4.262345 2.493541 2.501767 0.000000 2.141523 2.934376 2.789825 2.182470 1.107841 3.102548 3.091838 2.499166 1.797899 0.000000 3.238962 3.231163 1.021632 2.167361 3.150471 2.078207 2.346917 2.947740 4.069841 3.587929 0.000000 4.674741 2.092349 2.083870 3.454852 4.251071 1.114762 4.156943 3.708191 5.267474 4.062306 2.308417 0.000000 0.990525 4.171017 2.770417 2.765290 2.015217 3.575244 3.142550 3.749361 2.875505 2.354678 2.876554 4.095481 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C3H7NO2</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="-2.229052"
                                 y3="0.242386"
                                 z3="-0.655279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.046306"
                                 y3="-0.863239"
                                 z3="-0.306328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.578316"
                                 y3="0.867739"
                                 z3="0.257322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.371086"
                                 y3="0.009365"
                                 z3="0.996215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.371121"
                                 y3="-0.708053"
                                 z3="0.067228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.729243"
                                 y3="0.358623"
                                 z3="-0.317034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.923808"
                                 y3="0.644591"
                                 z3="1.710243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.206213"
                                 y3="-0.747356"
                                 z3="1.559166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.063241"
                                 y3="-1.315969"
                                 z3="0.673112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.825092"
                                 y3="-1.374505"
                                 z3="-0.629195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.42185"
                                 y3="1.877057"
                                 z3="0.234353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.355065"
                                 y3="1.147688"
                                 z3="-0.794964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.679451"
                                 y3="0.701536"
                                 z3="-1.339574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 7 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">82.0376</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3H7NO2/c5-2-1-4-3-6/h3-5H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,3,1,2/CRV:3.3,6.1/rA:13OO1NCCC3HHHHHHH/rB:;;s3;s1s4;s2s3;s4;s4;s5;s5;s3;s6;s1;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">7.0201581 1.9682270 1.8938212</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= 1275 NPrTT= 6475 LenC2= 1251 LenP2D= 4863.</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= 74 RedAO= T EigKep= 6.07D-03 NBF= 74</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74</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= 74 74 74 74 74 MxSgAt= 13 MxSgA2= 13.</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">-323.157985280849</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.002474031031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.155511249818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.264036378694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.261562347663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.298063608905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034027230210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.314504190613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016440581709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.316295253181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001791062567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.316369506407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074253226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.316373378591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003872184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.316447093469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073714879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.316446928092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000165378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.316447180598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000252506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.316447206870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.316447217359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.316447217456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.316447217464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-323.316447217465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-323.316447217</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.218615387439e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.235015813925e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.511919021366e+02</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=4782460.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       36164 IEndB=       36164 NGot=  4160749568 MDV=  4156861705</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4156861705 LenY=  4156855788</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=   2775 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=    13.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     14 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=1111111111111</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= 4160749360 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=4761299.</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= 2775 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 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 0 Test12= 2.86D-15 2.38D-09 XBig12= 5.91D+01 3.54D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 39 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 1 Test12= 2.86D-15 2.38D-09 XBig12= 1.31D+01 9.32D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 2 Test12= 2.86D-15 2.38D-09 XBig12= 4.42D-02 3.73D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 3 Test12= 2.86D-15 2.38D-09 XBig12= 1.96D-05 5.93D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 4 Test12= 2.86D-15 2.38D-09 XBig12= 6.15D-10 4.78D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 2.86D-15 2.38D-09 XBig12= 9.39D-14 5.62D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.22D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 178 with 42 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 45.19 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">51.455 -2.777 46.782 -6.142 -2.243 37.344</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">80.128 -18.849 90.823 -12.666 -1.371 55.238</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">PT111.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-10T18:10:11.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="24">-18.76411 -18.74550 -14.04357 -10.00444 -9.94906 -9.94535 -0.95448 -0.93085 -0.85499 -0.69177 -0.59784 -0.54396 -0.50128 -0.45741 -0.43303 -0.40665 -0.36948 -0.35622 -0.34703 -0.34636 -0.28113 -0.24187 -0.21988 -0.21180</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="50">-0.03749 0.02788 0.05287 0.09398 0.10355 0.11126 0.13198 0.15773 0.16638 0.17790 0.18890 0.21409 0.26024 0.27028 0.29866 0.30597 0.33046 0.34857 0.35785 0.38198 0.39961 0.48320 0.53918 0.55808 0.62071 0.65355 0.66216 0.71500 0.77025 0.79774 0.81170 0.84045 0.84677 0.89034 0.96270 0.97482 1.02863 1.08935 1.10515 1.11614 1.21435 1.32148 1.58689 1.65114 22.36885 22.46149 22.58932 31.41247 41.46386 41.51038</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O N C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="13">-0.447525 -0.260640 -0.324583 -0.366875 -0.303506 -0.047736 0.228726 0.243375 0.224484 0.229684 0.311921 0.175514 0.337159</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="6">1 2 3 4 5 6</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="6">O O N C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="6">-0.110365 -0.260640 -0.012661 0.105227 0.150662 0.127778</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.32870901e-02 1.24726881e+00 2.48041081e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.14547576e+01 -2.77654554e+00 4.67820806e+01 -6.14239300e+00 -2.24283964e+00 3.73435582e+01</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">-32.5588 -14.4417 -0.0004 0.0009 0.0010 11.0604 44.8291 109.1632 206.0064</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="33">A|A|A|A|A|A|A|A|A|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="33">44.7013 109.1361 205.9999 275.1787 290.2473 353.8024 516.8886 573.3305 729.1605 823.0115 864.6084 960.3646 982.5334 1029.9754 1072.4611 1172.3309 1194.1310 1262.9443 1328.5675 1354.1041 1363.2873 1372.0478 1428.0992 1467.2512 1468.3153 1639.9768 2930.0333 2996.8721 3013.0995 3081.2750 3092.0519 3549.4987 3562.9576</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="33">5.9300 2.9172 3.3642 1.4734 1.7282 2.5489 2.4476 1.1141 3.8145 2.1948 3.1997 1.6125 2.0505 3.2779 1.8639 1.2764 2.2287 1.2098 1.1707 1.2916 1.2523 1.2142 1.1553 1.2829 1.3249 5.5994 1.0869 1.0644 1.0597 1.1016 1.1038 1.0788 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="33">0.0070 0.0205 0.0841 0.0657 0.0858 0.1880 0.3853 0.2158 1.1949 0.8759 1.4093 0.8763 1.1663 2.0488 1.2631 1.0335 1.8725 1.1369 1.2175 1.3954 1.3713 1.3467 1.3882 1.6273 1.6829 8.8729 5.4980 5.6323 5.6683 6.1622 6.2180 8.0082 7.9732</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="33">16.2556 12.1050 7.6475 209.2674 38.8082 12.8979 14.0296 53.2281 5.9040 28.4442 16.2416 2.5910 45.6620 48.9729 0.5859 27.5641 34.0428 10.6745 7.6014 5.2597 17.5242 20.4991 33.6852 56.2364 57.2259 231.9519 111.9848 32.9364 23.9801 16.3634 31.1978 18.4705 4.1160</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="13">8 8 7 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1287">-0.23 0.13 0.17 0.30 0.05 0.22 -0.03 -0.09 -0.19 0.02 -0.11 -0.15 -0.14 0.02 -0.08 0.10 -0.01 0.00 0.15 -0.17 0.00 0.08 -0.19 -0.31 -0.06 -0.03 -0.04 -0.27 0.09 -0.24 -0.17 -0.12 -0.35 0.03 0.02 -0.06 -0.36 0.12 0.06 0.19 0.10 -0.08 0.09 0.07 -0.01 -0.10 -0.08 -0.03 0.00 -0.10 0.07 -0.13 -0.02 0.14 -0.08 0.02 -0.07 0.12 -0.12 0.18 0.07 -0.14 -0.05 -0.34 0.27 0.19 -0.26 -0.27 0.28 -0.22 -0.10 -0.10 -0.21 0.08 -0.16 0.39 -0.15 -0.08 0.13 0.07 0.09 -0.14 -0.01 0.18 -0.09 0.04 -0.07 0.07 -0.07 0.00 0.16 -0.05 -0.10 -0.15 -0.01 -0.11 0.02 -0.19 0.05 0.20 -0.04 -0.10 0.19 -0.23 -0.25 0.24 0.15 -0.23 -0.20 0.02 -0.16 -0.22 -0.12 -0.39 0.14 0.28 0.24 -0.02 0.04 0.01 0.05 0.00 0.01 0.05 -0.02 0.12 -0.02 0.01 0.04 0.04 0.03 -0.04 -0.06 -0.02 -0.07 -0.07 0.01 0.01 -0.09 0.00 0.09 0.07 -0.05 -0.09 0.09 0.10 -0.06 -0.14 -0.06 -0.19 -0.22 -0.03 -0.30 -0.30 -0.52 -0.59 -0.01 -0.02 -0.02 0.13 0.00 -0.02 -0.01 -0.06 0.04 -0.10 0.06 0.08 0.02 0.02 -0.02 -0.05 -0.05 -0.08 -0.19 0.19 -0.10 -0.21 0.13 0.27 0.02 -0.09 -0.13 0.14 0.12 -0.03 0.06 -0.05 0.02 -0.22 -0.02 -0.25 0.17 0.53 0.49 -0.12 -0.09 -0.14 -0.03 0.01 0.08 0.11 0.06 0.12 0.12 -0.05 0.01 -0.05 0.09 0.02 -0.02 0.01 -0.10 0.33 -0.23 0.33 0.17 -0.27 -0.33 -0.06 0.19 0.11 -0.12 -0.03 0.07 0.03 0.04 0.08 -0.14 -0.08 -0.38 0.01 0.31 0.23 0.04 0.03 0.07 -0.04 0.03 0.05 0.14 0.06 0.11 -0.04 -0.02 -0.16 -0.09 -0.16 -0.03 0.03 0.04 -0.08 -0.30 0.10 -0.45 -0.18 0.14 0.18 -0.13 0.11 0.20 -0.37 -0.40 -0.02 0.07 0.05 0.06 -0.03 -0.03 -0.27 0.14 0.01 0.14 0.00 0.00 0.00 0.03 0.01 0.04 -0.03 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 -0.03 -0.01 -0.04 -0.01 0.00 -0.02 -0.03 -0.02 0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.50 0.10 0.81 -0.07 -0.02 -0.11 -0.05 -0.16 -0.15 0.06 -0.03 0.06 0.17 -0.11 -0.07 -0.09 0.23 0.08 -0.03 0.10 -0.16 0.01 -0.01 -0.03 -0.18 -0.15 0.11 -0.02 -0.33 0.22 0.23 -0.01 -0.56 0.07 0.13 0.19 -0.13 -0.17 0.02 0.09 0.25 -0.06 -0.19 -0.16 0.08 0.03 -0.01 0.05 0.00 -0.03 0.00 -0.01 0.03 0.00 -0.05 -0.15 0.03 0.10 -0.01 -0.13 0.14 0.13 -0.01 -0.10 -0.01 0.05 -0.07 0.10 -0.35 -0.14 0.02 0.14 0.14 0.51 0.37 -0.20 -0.24 0.09 -0.10 -0.16 0.06 -0.18 0.10 0.14 -0.23 0.21 -0.02 -0.15 0.13 -0.12 0.04 -0.03 -0.03 -0.05 0.09 -0.01 0.22 -0.03 0.13 0.06 -0.18 0.00 -0.06 -0.04 0.06 -0.17 0.05 -0.24 0.35 0.39 0.55 -0.08 0.02 0.04 -0.22 -0.24 -0.15 -0.04 0.09 0.00 -0.04 -0.06 0.06 0.02 0.06 -0.05 0.01 -0.01 0.01 -0.03 -0.01 -0.05 -0.03 0.00 -0.05 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.11 0.03 0.18 -0.04 -0.03 0.01 -0.01 -0.01 0.01 -0.01 0.07 0.02 -0.04 -0.05 0.01 -0.01 0.01 0.01 -0.45 -0.14 -0.84 -0.05 0.03 -0.01 0.06 -0.07 0.05 0.02 -0.03 0.00 -0.02 0.10 -0.04 -0.03 -0.09 0.15 -0.01 0.08 -0.13 0.05 0.00 -0.06 -0.23 -0.10 0.03 -0.02 -0.02 0.22 -0.26 0.44 -0.03 -0.21 -0.30 0.07 -0.08 0.10 -0.03 0.25 -0.07 0.08 -0.47 0.26 -0.12 0.10 -0.10 0.06 -0.01 0.04 -0.01 0.04 -0.07 0.00 0.20 0.11 0.04 -0.25 0.02 -0.16 -0.12 -0.02 0.09 0.35 0.36 -0.06 0.19 0.20 0.16 -0.25 -0.17 -0.35 -0.15 0.15 -0.24 0.19 -0.06 -0.10 -0.24 0.09 0.09 -0.09 -0.01 0.01 -0.02 0.05 0.00 -0.03 0.04 0.01 0.04 -0.10 -0.01 -0.06 0.14 0.05 0.07 -0.15 -0.07 0.00 0.00 0.00 0.19 -0.04 0.38 0.14 -0.02 -0.34 -0.19 0.20 0.00 0.11 -0.44 0.24 0.28 -0.06 -0.08 -0.09 0.11 0.04 -0.30 0.23 -0.10 0.02 0.01 -0.01 0.01 -0.01 0.00 0.01 0.04 0.01 0.01 -0.06 -0.09 -0.01 -0.02 0.09 -0.03 0.00 0.02 0.19 0.19 -0.17 -0.02 0.03 0.07 -0.36 -0.07 -0.37 0.41 0.04 0.35 -0.13 0.02 0.10 0.00 -0.06 -0.03 -0.41 0.30 -0.14 -0.01 0.00 -0.01 -0.01 0.09 -0.01 0.15 0.03 -0.10 -0.07 -0.15 0.03 0.03 0.04 0.05 -0.14 -0.05 0.09 -0.15 -0.09 -0.08 -0.03 -0.08 0.07 0.00 0.00 -0.02 -0.01 0.05 0.02 0.74 0.12 -0.50 -0.18 0.01 0.09 0.01 -0.01 -0.01 0.03 -0.02 -0.02 -0.01 0.00 0.01 -0.02 -0.05 0.03 -0.01 0.02 -0.03 -0.01 0.03 0.08 0.05 0.01 -0.03 -0.43 -0.37 -0.02 0.52 0.39 -0.08 -0.11 -0.07 -0.13 -0.14 0.18 -0.15 0.15 -0.03 -0.04 -0.08 0.14 0.01 -0.21 0.15 -0.08 0.05 0.01 -0.04 0.00 0.01 0.00 0.01 0.01 -0.01 -0.02 0.02 0.01 0.00 -0.05 0.07 -0.01 -0.01 0.01 0.21 0.08 0.13 -0.23 -0.12 0.04 0.26 -0.27 0.18 -0.42 0.10 -0.39 -0.03 0.01 0.02 0.07 -0.09 -0.02 -0.43 0.34 -0.17 0.02 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.11 0.06 0.03 -0.08 -0.03 0.01 0.01 0.00 0.00 -0.53 -0.30 -0.16 -0.36 -0.41 -0.12 0.13 -0.12 0.16 0.29 0.06 0.19 0.05 0.01 -0.06 -0.11 0.13 0.05 -0.15 0.13 -0.05 0.00 0.00 0.00 0.00 0.10 -0.02 -0.02 -0.04 0.02 0.02 0.03 0.00 -0.02 0.00 0.00 -0.03 -0.04 0.02 -0.16 -0.11 -0.03 0.06 0.02 -0.05 0.00 0.01 0.02 0.08 0.02 0.05 0.03 -0.04 -0.01 0.59 -0.72 -0.22 0.00 0.00 0.00 -0.02 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.04 0.06 0.00 0.09 0.00 0.06 0.00 -0.01 0.00 -0.13 -0.11 0.01 -0.33 -0.27 -0.09 -0.49 0.06 -0.54 -0.36 -0.05 -0.24 -0.04 -0.01 0.02 0.00 -0.02 0.01 0.14 -0.12 0.05 0.00 0.00 0.00 0.01 -0.01 0.00 0.05 0.00 -0.02 -0.03 -0.01 0.08 0.01 0.00 0.01 -0.03 0.02 0.02 -0.19 0.43 -0.45 0.34 -0.20 -0.57 0.02 -0.02 0.01 -0.09 0.00 -0.07 -0.21 -0.04 0.14 0.00 -0.03 -0.01 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.10 0.00 -0.06 -0.02 0.02 0.00 -0.01 -0.06 0.00 -0.05 -0.01 0.03 -0.06 -0.19 0.16 -0.01 0.08 0.08 -0.22 0.47 0.26 0.23 0.46 -0.29 -0.38 -0.07 0.25 -0.05 -0.01 0.04 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.11 -0.01 -0.07 -0.02 0.02 0.00 -0.01 0.06 -0.01 -0.06 -0.02 0.03 -0.13 -0.27 0.18 0.04 0.15 0.12 0.22 -0.40 -0.18 -0.16 -0.40 0.29 -0.45 -0.09 0.29 -0.06 -0.02 0.04 0.02 0.01 0.02 0.00 0.00 0.00 -0.08 0.28 0.00 -0.05 0.08 0.02 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.22 -0.49 -0.05 0.07 0.21 -0.13 0.10 -0.04 -0.10 0.03 0.03 0.06 0.04 0.01 0.00 -0.35 0.04 0.19 -0.49 0.25 0.24 -0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.06 -0.04 -0.01 0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.02 -0.01 -0.58 -0.69 0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.06 0.03 0.00 0.00 0.00 -0.03 0.03 0.04 -0.04 0.07 -0.05 -0.26 -0.21 0.23 0.45 -0.53 -0.58 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.07 0.01 0.00 -0.01 0.00 0.00 0.00 0.31 -0.36 -0.38 -0.41 0.54 -0.39 -0.04 -0.04 0.04 -0.03 0.04 0.04 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.06 -0.01 -0.03 -0.02 0.03 0.00 0.00 0.00 -0.32 0.37 0.42 -0.29 0.37 -0.29 0.33 0.28 -0.28 0.06 -0.08 -0.07 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 0.02 -0.06 -0.02 0.05 0.00 0.00 0.00 0.23 -0.27 -0.30 0.13 -0.17 0.13 0.48 0.41 -0.41 0.18 -0.23 -0.24 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.16 -0.98 0.02 -0.01 -0.01 0.01 0.02 0.02 -0.03 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.53 0.47 -0.70</array>
                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="13">8 8 7 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="13">15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">89.04768</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">257.07985 916.93752 952.96283</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.33691 0.09446 0.09089</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">7.02016 1.96823 1.89382</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">275788.5</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="33">64.32 157.02 296.39 395.92 417.60 509.04 743.69 824.89 1049.10 1184.13 1243.98 1381.75 1413.64 1481.90 1543.03 1686.72 1718.09 1817.09 1911.51 1948.25 1961.46 1974.07 2054.71 2111.04 2112.58 2359.56 4215.66 4311.83 4335.17 4433.26 4448.77 5106.93 5126.29</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.105042</scalar>
                     <scalar dataType="xsd:string"
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                     <scalar dataType="xsd:string"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.073502</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-323.211405</scalar>
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                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-323.204345</scalar>
                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">-323.203401</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-323.242945</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">23.806</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">83.228</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">39.372</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">26.910</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">68.568</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">17.845</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">16.946</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.039</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.942</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.284</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.640</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.831</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.079</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.677</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.719</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.563</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.686</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.692</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.473</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.730</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.567</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.149</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.872</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.213</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.617</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.930</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.089</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.498</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.155449e-33</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-33.808413</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-77.846749</scalar>
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                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.321803e+15</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">14.507590</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">33.404962</scalar>
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                     <list cmlx:templateRef="vibbot">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-46.556891</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-107.201203</scalar>
                     </list>
                     <list cmlx:templateRef="vibbot">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.462679e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.665280</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">1.531863</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.273466</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.629678</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.015162</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.034913</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.154626</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.356040</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.181263</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.417374</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.283842</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.653571</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.504220</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-1.161010</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.572583</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-1.318422</scalar>
                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.574266e+02</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">4.050508</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.515373e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.712121</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">1.639720</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.244246e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.387828</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.893006</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.158745e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.200701</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.462132</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.133729</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.307922</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.122882</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.282946</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.122152e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.086901</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.200097</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.108998e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.037418</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.086158</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.028200</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.064932</scalar>
                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.330285e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.518889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">17.312882</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.169663e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">5.229588</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">12.041572</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000069657</scalar>
                  </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">-0.2371 3.1702 0.6305</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2410</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-48.9428 -32.9364 -33.4171</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.0482 -1.3118 -2.4458</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.5107 5.4957 5.0150 7.0482 -1.3118 -2.4458</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">12.0552 10.3668 -4.4599 -4.6522 9.5458 5.3565 -4.0326 2.1477 -0.6304 -0.7418</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-661.4780 -123.2293 -114.3717 32.8773 -13.7556 3.5355 -1.1717 6.4490 -4.5161 -119.2817 -111.4926 -40.1429 -12.9714 1.6263 -5.8084</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="50">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="24">(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>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.816E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.748E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.1050423</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.1121019</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C3H7N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.127528 1.2399725 0.268535</array>
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                         dictRef="cc:dipolederiv"
                         size="117"
                         units="nonsi:unknown">-0.4540338 0.1032017 -0.3182097 0.1615468 -0.5683524 -0.0107136 -0.3494419 -0.0365529 -0.5699244 -0.6678414 0.1227168 0.1116667 0.4772954 -0.8518692 -0.149284 0.0754186 0.0075838 -0.4068495 -1.0500435 0.1286303 0.1576614 0.0962027 -0.3785505 -0.102919 0.1682099 -0.1140496 -0.5875298 0.2984479 0.1331756 -0.1035254 0.1374221 0.2127349 -0.1117144 -0.1729658 -0.026553 0.2261236 0.3796019 -0.1168366 0.1497043 -0.1324996 0.4048508 -0.0656926 0.2296728 -0.1370768 0.4043804 1.1822203 -0.3402162 -0.4538423 -0.5675813 1.0311542 0.1261437 -0.4608042 0.0490088 0.3643955 0.0070961 0.0127536 0.094315 0.0081473 -0.0094929 -0.1211428 0.0820101 -0.0684251 -0.0011472 -0.0007691 0.0709851 -0.0972821 -0.0081136 0.0098728 0.1056127 -0.0249018 0.0550623 0.0319532 -0.0443952 -0.0900444 0.0697908 -0.0646065 0.0031306 0.0914159 0.0311054 0.1046561 0.013384 -0.0073063 0.1301868 0.0328784 0.0785694 -0.0278444 -0.0467081 0.0195783 -0.0771749 -0.0500571 0.178491 0.0078728 0.0940714 -0.0078144 0.1047843 0.0366811 0.1231397 0.0495084 0.2724768 -0.0097481 -0.0812364 0.0847444 -0.1490344 -0.1797564 0.1233858 0.1048624 0.0984982 0.0601115 0.1882803 -0.081189 0.1780271 -0.0295339 0.2493383 0.1249352 0.1741164 0.0955146 0.2426832</array>
                  <array dataType="xsd:double"
                         delimiter="|"
                         dictRef="cc:polarizability"
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</module>
