<?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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000029971</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</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="-1.5124"
                        y3="1.3508"
                        z3="-0.0980"/>
                  <atom elementType="N" id="a2" x3="0.8629" y3="0.0425" z3="0.5381"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.3312"
                        y3="-0.6163"
                        z3="0.2957"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.8854"
                        y3="-0.4086"
                        z3="-0.3960"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.2229"
                        y3="0.2434"
                        z3="-0.1121"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.4558"
                        y3="0.1261"
                        z3="-0.0127"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.6717"
                        y3="-0.7380"
                        z3="-0.2151"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.0054"
                        y3="-1.4975"
                        z3="-0.3356"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.5858"
                        y3="-0.1659"
                        z3="-1.4226"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.1417"
                        y3="-0.1889"
                        z3="1.4910"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.1567"
                        y3="1.3337"
                        z3="-0.1928"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.5795"
                        y3="-0.0039"
                        z3="0.8935"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.9737"
                        y3="-0.1024"
                        z3="-0.8299"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.3512"
                        y3="-1.6278"
                        z3="0.3842"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.4078"
                        y3="-0.1980"
                        z3="-0.8172"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.4089"
                        y3="-1.6626"
                        z3="-0.7371"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.1071"
                        y3="-0.9818"
                        z3="0.7576"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
               </bondArray>
               <formula concise="C 4 H 10 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">92.0556</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/C4H10N2O/c1-3-5-6-4(2)7/h5-6H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,7,4,6,2,3,1/CRV:4.3,7.1/rA:17O1NNCCC3CHHHHHHHHHH/rB:;s2;s2;s4;s1s3;s6;s4;s4;s2;s5;s5;s5;s3;s7;s7;s7;/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-25033.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=000029971.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 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">000029971</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">0 2 2 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="16">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">6 3 4 10 6 14 5 8 9 11 12 13 7 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="16">1.229 1.3852 1.4566 1.0195 1.3824 1.0156 1.5148 1.0972 1.0966 1.0953 1.0952 1.0948 1.5053 1.0936 1.0938 1.0932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="27">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">3 3 4 2 2 6 2 2 2 5 5 8 4 4 4 11 11 12 1 1 3 6 6 6 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">4 10 10 6 14 14 5 8 9 8 9 9 11 12 13 12 13 13 3 7 7 15 16 17 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="27">110.2212 106.9403 109.7039 119.0077 118.388 122.569 111.4901 110.4169 109.8787 108.6806 108.7488 107.5218 111.1792 111.2461 110.2856 108.1856 107.9129 107.9019 126.0242 121.7017 112.2607 109.5276 110.8132 109.2732 108.4432 109.3846 109.3776</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="29">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">4 4 10 10 3 3 3 10 10 10 2 2 14 14 2 2 2 8 8 8 9 9 9 1 1 1 3 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="29">3 3 3 3 4 4 4 4 4 4 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="29">6 14 6 14 5 8 9 5 8 9 1 7 1 7 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="29">-121.3317 60.7723 119.4722 -58.4238 -177.1615 -56.241 62.1963 -59.6619 61.2586 179.6959 -0.0007 -178.6784 177.8029 -0.8748 -59.8465 60.8009 -179.5081 178.2238 -61.1287 58.5623 61.4556 -177.897 -58.206 23.2156 142.8143 -96.5919 -158.0414 -38.4427 82.1511</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">82</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">102</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">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 1953 NPrTT= 9768 LenC2= 1890 LenP2D= 6938.</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= 90 RedAO= T EigKep= 5.73D-03 NBF= 90</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90</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 13 out of a maximum of 82</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="45">0.00060 0.00416 0.00537 0.00671 0.01348 0.01612 0.01992 0.04551 0.04690 0.05591 0.05674 0.05764 0.06919 0.07773 0.09164 0.12632 0.13630 0.15352 0.15954 0.16010 0.16044 0.16220 0.16431 0.16667 0.21534 0.22307 0.23812 0.25124 0.27324 0.31197 0.32197 0.34033 0.34080 0.34199 0.34286 0.34317 0.34426 0.34516 0.34821 0.37425 0.44384 0.44920 0.48274 0.49512 0.88157</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.47344230D-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">0.00157296 0.00000138 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000498 0.00000490 0.00000490</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="72">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="72">2.37803 2.65396 2.79355 1.94154 2.65139 1.94715 2.90625 2.11509 2.08799 2.08496 2.09242 2.08644 2.89534 2.08505 2.08744 2.08526 2.02137 1.96658 2.00758 2.12824 2.08858 2.05925 1.91398 1.96226 1.88068 1.91442 1.91990 1.87176 1.92289 1.94629 1.92719 1.89071 1.89677 1.87856 2.16597 2.14021 1.97697 1.89875 1.98975 1.89940 1.90098 1.87361 1.89799 -1.92994 1.08107 1.99091 -1.28126 3.14018 -1.00825 1.05061 -0.79891 1.33584 -2.88848 -0.05631 3.09517 -3.06943 0.08206 -1.01070 1.08943 -3.10604 3.10949 -1.07356 1.01415 1.05471 -3.12835 -1.04063 1.00604 3.13121 -1.03018 -2.14528 -0.02011 2.10168</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="72">-0.00003 0.00010 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="72">-0.00008 -0.00002 -0.00019 -0.00001 0.00007 0.00000 -0.00002 0.00007 0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00005 0.00000 0.00004 0.00020 0.00019 0.00003 0.00001 -0.00018 0.00005 0.00019 -0.00003 0.00024 -0.00012 -0.00013 -0.00015 0.00016 0.00009 -0.00009 -0.00005 -0.00014 0.00002 -0.00008 0.00005 0.00003 0.00011 0.00003 -0.00004 0.00005 -0.00003 -0.00012 0.00013 -0.00091 -0.00045 -0.00149 0.00114 0.00109 0.00105 0.00180 0.00176 0.00171 -0.00014 -0.00005 0.00090 0.00098 -0.00008 0.00002 0.00005 -0.00008 0.00002 0.00005 0.00025 0.00035 0.00038 -0.00228 -0.00211 -0.00228 -0.00236 -0.00220 -0.00236</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="72">0.00001 0.00012 0.00005 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00001 -0.00005 0.00006 0.00000 -0.00005 -0.00007 0.00000 0.00017 -0.00002 -0.00010 0.00005 0.00007 -0.00018 0.00019 -0.00004 -0.00002 -0.00002 -0.00004 0.00002 0.00006 0.00002 -0.00007 0.00000 0.00009 -0.00001 -0.00007 -0.00011 -0.00004 0.00002 -0.00007 0.00004 0.00017 0.00050 -0.00008 0.00031 -0.00027 0.00124 0.00112 0.00111 0.00135 0.00123 0.00122 -0.00076 -0.00093 -0.00018 -0.00034 0.00001 0.00002 0.00008 0.00021 0.00022 0.00028 0.00027 0.00029 0.00034 0.00301 0.00281 0.00301 0.00317 0.00297 0.00317</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="72">-0.00007 0.00010 -0.00014 -0.00001 0.00006 0.00000 -0.00003 0.00005 0.00007 0.00003 -0.00001 0.00000 -0.00005 0.00001 0.00000 0.00000 0.00015 0.00022 0.00022 -0.00001 -0.00028 0.00010 0.00026 -0.00021 0.00043 -0.00016 -0.00015 -0.00017 0.00012 0.00011 -0.00003 -0.00003 -0.00021 0.00003 0.00001 0.00004 -0.00004 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00004 0.00062 -0.00100 -0.00013 -0.00175 0.00238 0.00221 0.00216 0.00315 0.00298 0.00293 -0.00090 -0.00098 0.00072 0.00064 -0.00007 0.00004 0.00013 0.00013 0.00024 0.00033 0.00052 0.00064 0.00072 0.00073 0.00070 0.00073 0.00081 0.00078 0.00081</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="72">2.37796 2.65406 2.79341 1.94153 2.65144 1.94714 2.90622 2.11514 2.08807 2.08498 2.09241 2.08644 2.89529 2.08506 2.08743 2.08526 2.02152 1.96680 2.00781 2.12823 2.08830 2.05935 1.91424 1.96205 1.88112 1.91426 1.91975 1.87159 1.92301 1.94640 1.92716 1.89069 1.89656 1.87859 2.16597 2.14024 1.97692 1.89875 1.98975 1.89938 1.90096 1.87361 1.89803 -1.92931 1.08008 1.99078 -1.28301 -3.14062 -1.00603 1.05277 -0.79576 1.33883 -2.88555 -0.05721 3.09419 -3.06870 0.08270 -1.01078 1.08947 -3.10591 3.10962 -1.07332 1.01448 1.05523 -3.12771 -1.03991 1.00677 3.13190 -1.02945 -2.14447 -0.01933 2.10250</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">0.000099 0.000016 0.004964 0.001573</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">-1.415646e-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="16">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">6 3 4 10 6 14 5 8 9 11 12 13 7 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="16">1.2584 1.4044 1.4783 1.0274 1.4031 1.0304 1.5379 1.1193 1.1049 1.1033 1.1073 1.1041 1.5321 1.1034 1.1046 1.1035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">3 3 4 2 2 6 2 2 2 5 5 8 4 4 4 11 11 12 1 1 3 6 6 6 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">4 10 10 6 14 14 5 8 9 8 9 9 11 12 13 12 13 13 3 7 7 15 16 17 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="27">115.8162 112.6765 115.0261 121.9392 119.6666 117.9862 109.663 112.4294 107.7553 109.6883 110.0019 107.2441 110.1733 111.5141 110.42 108.3299 108.6768 107.6336 124.1007 122.6249 113.2718 108.7902 114.0044 108.8275 108.9183 107.3497 108.7466</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="28">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">4 4 10 10 3 3 3 10 10 10 2 2 14 14 2 2 2 8 8 8 9 9 9 1 1 1 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">3 3 3 3 4 4 4 4 4 4 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="28">6 14 6 14 5 8 9 5 8 9 1 7 1 7 11 12 13 11 12 13 11 12 13 15 16 17 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="28">-110.5773 61.941 114.071 -73.4107 -180.081 -57.7684 60.1955 -45.7744 76.5382 -165.4979 -3.2265 177.3403 -175.8653 4.7015 -57.909 62.4198 -177.9629 178.1606 -61.5107 58.1066 60.4303 -179.241 -59.6237 57.6419 179.4051 -59.0252 -122.9153 -1.1521</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.5124"
                                 y3="1.3508"
                                 z3="-0.0980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a2" x3="0.8629" y3="0.0425" z3="0.5381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.3312"
                                 y3="-0.6163"
                                 z3="0.2957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.8854"
                                 y3="-0.4086"
                                 z3="-0.3960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.2229"
                                 y3="0.2434"
                                 z3="-0.1121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.4558"
                                 y3="0.1261"
                                 z3="-0.0127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.6717"
                                 y3="-0.7380"
                                 z3="-0.2151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="2.0054"
                                 y3="-1.4975"
                                 z3="-0.3356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.5858"
                                 y3="-0.1659"
                                 z3="-1.4226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.1417"
                                 y3="-0.1889"
                                 z3="1.4910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.1567"
                                 y3="1.3337"
                                 z3="-0.1928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.5795"
                                 y3="-0.0039"
                                 z3="0.8935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.9737"
                                 y3="-0.1024"
                                 z3="-0.8299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.3512"
                                 y3="-1.6278"
                                 z3="0.3842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.4078"
                                 y3="-0.1980"
                                 z3="-0.8172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.4089"
                                 y3="-1.6626"
                                 z3="-0.7371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.1071"
                                 y3="-0.9818"
                                 z3="0.7576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 10 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">92.0556</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H10N2O/c1-3-5-6-4(2)7/h5-6H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,7,4,6,2,3,1/CRV:4.3,7.1/rA:17O1NNCCC3CHHHHHHHHHH/rB:;s2;s2;s4;s1s3;s6;s4;s4;s2;s5;s5;s5;s3;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 2.785376 0.000000 2.328028 1.385153 0.000000 3.837882 1.456551 2.331288 0.000000 4.863085 2.456160 3.679268 1.514797 0.000000 1.228971 2.384689 1.382387 3.405355 4.681226 0.000000 2.391814 3.697281 2.398680 4.572569 5.976626 1.505340 0.000000 4.532569 2.107192 2.575801 1.097156 2.136116 3.836697 4.739897 0.000000 3.695103 2.100086 2.613485 1.096618 2.136594 3.365176 4.462248 1.769404 0.000000 3.455408 1.019458 1.944440 2.040129 2.662369 3.017838 4.213586 2.407256 2.947341 0.000000 4.670094 2.731837 4.025740 2.166357 1.095285 4.771361 6.185684 3.059669 2.495783 3.035411 0.000000 5.361504 2.740142 4.003245 2.167156 1.095241 5.117846 6.391040 2.493856 3.060295 2.516764 1.774255 0.000000 5.722304 3.401396 4.479200 2.154768 1.094767 5.495407 6.703977 2.462690 2.461177 3.662551 1.770810 1.770651 0.000000 3.233104 2.070658 1.015561 2.664121 4.064713 2.110411 2.556487 2.467520 3.025499 2.350360 4.626962 4.283321 4.744011 0.000000 2.551190 4.487043 3.298331 5.314107 6.682678 2.136016 1.093603 5.587788 5.030266 5.101551 6.769685 7.196286 7.382130 3.581968 0.000000 3.208230 3.903611 2.545242 4.486633 5.978347 2.152348 1.093816 4.435595 4.320608 4.443308 6.344287 6.424257 6.571181 2.343641 1.774618 0.000000 2.952311 4.105882 2.837704 5.156007 6.505874 2.132509 1.093232 5.253445 5.238538 4.383933 6.745368 6.759096 7.309667 2.855123 1.784589 1.784685 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">7.1739640 1.2119589 1.1090887</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="23">-9.89005 -9.88720 -0.96274 -0.91546 -0.77005 -0.68752 -0.64642 -0.56358 -0.54132 -0.50295 -0.44253 -0.41539 -0.40723 -0.39446 -0.36318 -0.34067 -0.33573 -0.32935 -0.31438 -0.31103 -0.21949 -0.20012 -0.18869</array>
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0.00287 -0.14820 0.00442 -0.12799 -0.03725 0.01361 0.01393 -0.00202</matrix>
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                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="90">1.13248 0.85923 0.97580 0.82921 1.30826 1.05830 1.03276 0.43901 0.20512 0.37098 1.15944 0.83078 0.85475 0.77214 0.84998 1.21640 0.95400 0.03947 0.40678 0.09767 1.15915 0.83119 0.83067 0.67006 0.93532 0.96636 1.21192 0.10040 0.18145 0.49490 1.17429 0.81426 0.73813 0.58209 0.85009 0.91256 0.89221 0.04649 0.16596 0.17240 1.17419 0.81436 0.72661 0.67086 0.88260 0.92904 0.92133 0.14306 0.21484 0.20735 1.17453 0.81423 0.79779 0.18542 0.87860 0.88070 0.74031 0.07623 0.04999 0.15134 1.17416 0.81429 0.72903 0.69535 0.90611 0.92019 0.93310 0.18522 0.20286 0.22807 0.52317 0.30241 0.51765 0.23886 0.51350 0.22992 0.51100 0.24110 0.51499 0.28329 0.51284 0.26953 0.50076 0.21649 0.50780 0.23044 0.51326 0.27370 0.50957 0.24547</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.7237 -4.9616 0.6813</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-39.5088 -46.6456 -40.8867</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.1646 0.2511 -1.2335</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.8382 -4.2985 1.4603 4.1646 0.2511 -1.2335</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-10.1660 -2.5345 4.7150 2.5660 -4.5042 -0.1731 -1.5034 2.0577 1.4821 -1.0870</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1140.6174 -183.4814 -83.8797 -8.7533 -4.6769 -3.1688 -2.2303 2.4653 -2.5398 -240.2570 -197.6045 -46.6007 -2.7362 -1.5012 -6.5863</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="-1.457587"
                                 y3="1.346734"
                                 z3="-0.00196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.92291"
                                 y3="-0.124323"
                                 z3="0.569746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.344292"
                                 y3="-0.692922"
                                 z3="0.361736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.933179"
                                 y3="-0.404497"
                                 z3="-0.472451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.259074"
                                 y3="0.283238"
                                 z3="-0.106083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.46773"
                                 y3="0.089672"
                                 z3="0.055154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.732392"
                                 y3="-0.73839"
                                 z3="-0.194679">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="2.104577"
                                 y3="-1.501033"
                                 z3="-0.617256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.551065"
                                 y3="-0.003631"
                                 z3="-1.428558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.253153"
                                 y3="-0.235552"
                                 z3="1.536262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.105635"
                                 y3="1.370031"
                                 z3="0.006319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.671863"
                                 y3="-0.11016"
                                 z3="0.843056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="4.012527"
                                 y3="0.112249"
                                 z3="-0.894819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.442683"
                                 y3="-1.717713"
                                 z3="0.319138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.119441"
                                 y3="-0.501423"
                                 z3="-1.200387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.577478"
                                 y3="-1.829437"
                                 z3="-0.118457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.50448"
                                 y3="-0.438042"
                                 z3="0.53424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 10 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">92.0556</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H10N2O/c1-3-5-6-4(2)7/h5-6H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,7,4,6,2,3,1/CRV:4.3,7.1/rA:17O1NNCCC3CHHHHHHHHHH/rB:;s2;s2;s4;s1s3;s6;s4;s4;s2;s5;s5;s5;s3;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 2.856155 0.000000 2.351998 1.404413 0.000000 3.845187 1.478281 2.442526 0.000000 4.836192 2.465869 3.762445 1.537921 0.000000 1.258399 2.454742 1.403053 3.476888 4.733512 0.000000 2.451532 3.784529 2.452486 4.685744 6.078589 1.532147 0.000000 4.601889 2.168097 2.758339 1.119258 2.185814 3.967853 4.914923 0.000000 3.593140 2.098182 2.696786 1.104919 2.179112 3.365001 4.517780 1.790754 0.000000 3.495406 1.027417 2.034829 2.127418 2.643891 3.114909 4.374194 2.638941 2.988763 0.000000 4.563289 2.704595 4.035356 2.180097 1.103312 4.749460 6.210347 3.103865 2.522402 2.889691 0.000000 5.398875 2.762542 4.086660 2.200049 1.107259 5.203474 6.518133 2.554100 3.109560 2.519210 1.792125 0.000000 5.678318 3.427338 4.605334 2.183829 1.104098 5.562029 6.834304 2.513960 2.521329 3.693950 1.793465 1.784861 0.000000 3.244067 2.113420 1.030385 2.827697 4.229376 2.094529 2.542804 2.722558 3.157143 2.560089 4.714084 4.448394 4.967026 0.000000 2.759288 4.429016 3.190353 5.105708 6.519099 2.157296 1.103363 5.350666 4.702498 5.165222 6.611358 7.102856 7.164840 3.309585 0.000000 3.369835 3.953955 2.551347 4.743606 6.207164 2.223660 1.104623 4.719989 4.700511 4.466800 6.523032 6.552457 6.913830 2.182045 1.796641 0.000000 2.768159 4.438633 3.175139 5.530161 6.831977 2.157859 1.103472 5.823866 5.440572 4.866222 6.873242 7.190464 7.671402 3.325421 1.777977 1.794805 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">6.8231438 1.1749056 1.0781173</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= 89 89 89 89 89 MxSgAt= 17 MxSgA2= 17.</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 1953 NPrTT= 9768 LenC2= 1887 LenP2D= 6885.</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= 90 RedAO= T EigKep= 6.37D-03 NBF= 90</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90</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= 89 89 89 89 89 MxSgAt= 17 MxSgA2= 17.</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">-342.445563250482</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.325183401178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.120379849304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.599040066575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.273856665397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.648497494133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049457427558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.673395134066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024897639934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.675318551450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001923417384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.675524138735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000205587285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.675527104480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002965745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.675519805440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007299040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.675519715238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000090202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.675519904609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000189372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.675519919974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.675519928475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.675519928648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.675519928659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.675519928657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-342.675519929</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">3.415841034432e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.423383042274e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.276187185365e+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=9345288.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       44144 IEndB=       44144 NGot=  4160749568 MDV=  4152318865</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4152318865 LenY=  4152310324</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=   4095 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">6.78147065e-01 -1.95206098e+00 2.68050707e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="17">8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005571543 0.043838802 -0.001835730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012003094 0.004787223 0.006534512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011261395 0.006581986 0.000791065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011620730 0.002880223 -0.011709231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005222887 0.004273473 0.001458120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013428247 -0.030811663 -0.001279149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005070324 -0.006733120 -0.004751683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002086311 -0.014979335 -0.002983215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005208765 0.001245203 -0.003015708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007579641 0.007447503 0.013755779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001341629 0.005198948 0.000191235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003772754 -0.001024036 0.006932994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004740135 -0.002361933 -0.003536181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006478792 -0.011520757 -0.003392304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003068829 0.002684793 -0.000574704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001098166 -0.008634152 -0.001996934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005640948 -0.002873160 0.005411133</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043838802</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009854166</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">-342.685495282377</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.685512660168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017377790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.685512577086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000083081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.685512879876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000302790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.685512886779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.685512900597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.685512900732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.685512900749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.685512900751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-342.685512901</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.410358419835e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.412283193309e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.224740392316e+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=9344428.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       44144 IEndB=       44144 NGot=  4160749568 MDV=  4152318865</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4152318865 LenY=  4152310324</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=   4095 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="90">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90</array>
                     <array dataType="xsd:string" dictRef="x:label" size="90">O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="90">-18.721714 -14.046067 -14.019025 -9.995137 -9.929799 -9.899782 -9.892051 -0.943821 -0.893682 -0.760303 -0.680780 -0.643365 -0.561497 -0.528334 -0.497358 -0.433191 -0.417262 -0.400361 -0.388086 -0.364047 -0.340703 -0.334060 -0.328218 -0.313895 -0.306519 -0.218998 -0.190949 -0.188308 -0.013076 0.051155 0.065073 0.100176 0.107015 0.116808 0.131851 0.146059 0.152167 0.161028 0.170605 0.171481 0.185691 0.198356 0.206700 0.217901 0.249654 0.267237 0.267803 0.275970 0.292121 0.311356 0.329080 0.339555 0.376198 0.393901 0.413733 0.459128 0.508671 0.519356 0.556679 0.611935 0.643265 0.654808 0.677729 0.760838 0.795213 0.828004 0.844740 0.887113 0.902369 0.925527 0.967050 0.976284 1.017412 1.065026 1.068407 1.082378 1.103362 1.105793 1.167854 1.241930 1.328384 1.439052 1.661719 22.392015 22.515657 22.603279 22.621971 31.421506 31.478703 41.552705</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT522.299S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  1 23:17:28 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O N N C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.211137 -0.181423 -0.381404 -0.348487 -0.684244 0.250861 -0.788381 0.174414 0.243485 0.256579 0.247894 0.201720 0.217632 0.282746 0.261755 0.213034 0.244956</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="90">1.13253 0.85919 0.97737 0.84355 1.30502 1.03508 1.03630 0.44834 0.21348 0.37889 1.15931 0.83111 0.83463 0.74153 0.83688 1.25315 0.94852 0.05885 0.45104 0.12534 1.15922 0.83118 0.83085 0.68827 0.91149 0.96324 1.20249 0.11460 0.18490 0.49077 1.17437 0.81433 0.73707 0.59858 0.83799 0.91850 0.86207 0.05720 0.18102 0.13937 1.17424 0.81438 0.72541 0.68521 0.87634 0.92072 0.91390 0.14660 0.21222 0.21345 1.17463 0.81424 0.79948 0.21803 0.86498 0.86551 0.72605 0.07471 0.03715 0.15985 1.17420 0.81436 0.72803 0.70396 0.89340 0.90429 0.93596 0.18426 0.18180 0.24399 0.51359 0.30917 0.51445 0.24893 0.50107 0.22212 0.50770 0.24535 0.51016 0.28770 0.50895 0.27304 0.49528 0.22834 0.50427 0.24227 0.51082 0.28343 0.50413 0.24028</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O N N C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.229753 -0.240362 -0.377009 -0.320497 -0.682467 0.265373 -0.764258 0.177245 0.236622 0.276814 0.246951 0.202145 0.218010 0.276378 0.253465 0.205754 0.255589</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">6.01486786e-01 -1.83748253e+00 1.14880598e-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">1.5288 -4.6704 0.2920</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9229</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-38.0258 -46.2929 -41.1567</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.5626 0.8308 -0.9508</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.7993 -4.4678 0.6684 4.5626 0.8308 -0.9508</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-13.7919 -0.0490 0.9552 1.4794 -3.5012 -0.5714 -1.5276 4.2681 0.3085 -1.3075</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1158.8444 -183.6364 -88.2505 -11.2842 -0.9869 -5.5904 -2.8277 14.1800 -2.3822 -247.1115 -202.6421 -50.4674 -0.9240 1.3618 -9.6926</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">-342.6855129</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.651E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.6E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.824706,-3.3216814,0.4969754,3.3921932,0.6176865,-0.7068643</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H10N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6014868 -1.8374825 0.1148806</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="-1.45758667"
                        y3="1.34673393"
                        z3="-0.00195988">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000002032 -0.000028150 -0.000008099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000070794 -0.000003959 -0.000006552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000122698 -0.000053581 0.000002869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000001516 0.000037916 0.000016203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000005243 -0.000039038 -0.000007160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002638 0.000043084 0.000028810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000020382 0.000000898 0.000017818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000014850 -0.000003460 -0.000000959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000020314 0.000001350 -0.000024682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000009936 0.000030145 0.000012285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000007703 0.000003956 -0.000013218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003872 0.000005674 -0.000009311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000467 0.000011050 -0.000008692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000021883 0.000002081 0.000004295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003273 -0.000008951 -0.000004875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000013340 0.000000577 -0.000000341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008439 0.000000408 0.000001608</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.92291039"
                        y3="-0.12432275"
                        z3="0.56974649"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.34429238"
                        y3="-0.69292182"
                        z3="0.36173589"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.93317904"
                        y3="-0.40449704"
                        z3="-0.472451"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.25907386"
                        y3="0.2832376"
                        z3="-0.106083"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.46772976"
                        y3="0.08967215"
                        z3="0.05515384"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.73239232"
                        y3="-0.73838969"
                        z3="-0.19467888"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.10457708"
                        y3="-1.50103345"
                        z3="-0.61725643"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.55106505"
                        y3="-0.00363129"
                        z3="-1.4285585"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.2531528"
                        y3="-0.23555195"
                        z3="1.53626245"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.10563541"
                        y3="1.37003111"
                        z3="0.00631864"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.67186332"
                        y3="-0.11016049"
                        z3="0.84305579"/>
                  <atom elementType="H"
                        id="a13"
                        x3="4.01252665"
                        y3="0.11224908"
                        z3="-0.89481925"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.44268337"
                        y3="-1.71771341"
                        z3="0.31913817"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.11944104"
                        y3="-0.50142312"
                        z3="-1.20038713"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.57747845"
                        y3="-1.82943696"
                        z3="-0.1184569"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.5044796"
                        y3="-0.43804189"
                        z3="0.53423971"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">92.0556</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H10N2O/c1-3-5-6-4(2)7/h5-6H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,7,4,6,2,3,1/CRV:4.3,7.1/rA:17O1NNCCC3CHHHHHHHHHH/rB:;s2;s2;s4;s1s3;s6;s4;s4;s2;s5;s5;s5;s3;s7;s7;s7;/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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000029971</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-May-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">45</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C4H10N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.45759"
                        y3="1.34673"
                        z3="-0.00196"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.92291"
                        y3="-0.12432"
                        z3="0.56975"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.34429"
                        y3="-0.69292"
                        z3="0.36174"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.93318"
                        y3="-0.4045"
                        z3="-0.47245"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.25907"
                        y3="0.28324"
                        z3="-0.10608"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.46773"
                        y3="0.08967"
                        z3="0.05515"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.73239"
                        y3="-0.73839"
                        z3="-0.19468"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.10458"
                        y3="-1.50103"
                        z3="-0.61726"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.55107"
                        y3="-0.00363"
                        z3="-1.42856"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.25315"
                        y3="-0.23555"
                        z3="1.53626"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.10563"
                        y3="1.37003"
                        z3="0.00632"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.67186"
                        y3="-0.11016"
                        z3="0.84306"/>
                  <atom elementType="H"
                        id="a13"
                        x3="4.01253"
                        y3="0.11225"
                        z3="-0.89482"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.44268"
                        y3="-1.71771"
                        z3="0.31914"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.11944"
                        y3="-0.50142"
                        z3="-1.20039"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.57748"
                        y3="-1.82944"
                        z3="-0.11846"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.50448"
                        y3="-0.43804"
                        z3="0.53424"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
               </bondArray>
               <formula concise="C 4 H 10 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">92.0556</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/C4H10N2O/c1-3-5-6-4(2)7/h5-6H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,7,4,6,2,3,1/CRV:4.3,7.1/rA:17O1NNCCC3CHHHHHHHHHH/rB:;s2;s2;s4;s1s3;s6;s4;s4;s2;s5;s5;s5;s3;s7;s7;s7;/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-26287.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=000029971-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">000029971</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">0 2 2 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000138 0.000030 0.016139 0.006770</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">-5.899376e-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">306.0878073963</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">90</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">90</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">28</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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="-1.457587"
                                 y3="1.346734"
                                 z3="-0.00196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.92291"
                                 y3="-0.124323"
                                 z3="0.569746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.344292"
                                 y3="-0.692922"
                                 z3="0.361736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.933179"
                                 y3="-0.404497"
                                 z3="-0.472451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.259074"
                                 y3="0.283238"
                                 z3="-0.106083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.46773"
                                 y3="0.089672"
                                 z3="0.055154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.732392"
                                 y3="-0.73839"
                                 z3="-0.194679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="2.104577"
                                 y3="-1.501033"
                                 z3="-0.617256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.551065"
                                 y3="-0.003631"
                                 z3="-1.428558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.253153"
                                 y3="-0.235552"
                                 z3="1.536262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.105635"
                                 y3="1.370031"
                                 z3="0.006319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.671863"
                                 y3="-0.11016"
                                 z3="0.843056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="4.012527"
                                 y3="0.112249"
                                 z3="-0.894819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.442683"
                                 y3="-1.717713"
                                 z3="0.319138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.119441"
                                 y3="-0.501423"
                                 z3="-1.200387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.577478"
                                 y3="-1.829437"
                                 z3="-0.118457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.50448"
                                 y3="-0.438042"
                                 z3="0.53424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 10 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">92.0556</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H10N2O/c1-3-5-6-4(2)7/h5-6H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,7,4,6,2,3,1/CRV:4.3,7.1/rA:17O1NNCCC3CHHHHHHHHHH/rB:;s2;s2;s4;s1s3;s6;s4;s4;s2;s5;s5;s5;s3;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 2.856155 0.000000 2.351999 1.404412 0.000000 3.845187 1.478281 2.442526 0.000000 4.836192 2.465870 3.762445 1.537921 0.000000 1.258400 2.454742 1.403053 3.476888 4.733513 0.000000 2.451532 3.784529 2.452486 4.685744 6.078588 1.532147 0.000000 4.601889 2.168096 2.758338 1.119257 2.185814 3.967853 4.914923 0.000000 3.593140 2.098181 2.696786 1.104919 2.179112 3.365001 4.517780 1.790754 0.000000 3.495407 1.027417 2.034829 2.127418 2.643891 3.114909 4.374194 2.638940 2.988762 0.000000 4.563289 2.704595 4.035355 2.180097 1.103312 4.749460 6.210346 3.103864 2.522401 2.889691 0.000000 5.398875 2.762543 4.086659 2.200049 1.107259 5.203474 6.518132 2.554099 3.109560 2.519209 1.792124 0.000000 5.678318 3.427339 4.605334 2.183829 1.104098 5.562030 6.834304 2.513960 2.521329 3.693950 1.793465 1.784861 0.000000 3.244067 2.113419 1.030384 2.827697 4.229376 2.094528 2.542803 2.722557 3.157143 2.560088 4.714083 4.448394 4.967026 0.000000 2.759288 4.429015 3.190353 5.105708 6.519099 2.157296 1.103363 5.350666 4.702498 5.165222 6.611358 7.102855 7.164840 3.309585 0.000000 3.369835 3.953954 2.551347 4.743605 6.207164 2.223659 1.104623 4.719988 4.700511 4.466800 6.523031 6.552456 6.913830 2.182045 1.796641 0.000000 2.768159 4.438633 3.175139 5.530162 6.831978 2.157859 1.103473 5.823866 5.440572 4.866223 6.873242 7.190464 7.671403 3.325421 1.777977 1.794805 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4H10N2O</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="1.487033"
                                 y3="1.476156"
                                 z3="0.049347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.837287"
                                 y3="-0.068955"
                                 z3="-0.557111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.446341"
                                 y3="-0.596497"
                                 z3="-0.341763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.847141"
                                 y3="-0.391785"
                                 z3="0.473079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.191969"
                                 y3="0.254211"
                                 z3="0.099811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.539957"
                                 y3="0.220678"
                                 z3="-0.018053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.829383"
                                 y3="-0.566615"
                                 z3="0.236947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.982907"
                                 y3="-1.494654"
                                 z3="0.607182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.487559"
                                 y3="0.013456"
                                 z3="1.436057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.15467"
                                 y3="-0.182903"
                                 z3="-1.527611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.074122"
                                 y3="1.346463"
                                 z3="-0.002143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.582522"
                                 y3="-0.144654"
                                 z3="-0.856429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.946495"
                                 y3="0.051289"
                                 z3="0.879905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.57873"
                                 y3="-1.617739"
                                 z3="-0.3067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.198948"
                                 y3="-0.325435"
                                 z3="1.248215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.711945"
                                 y3="-1.66155"
                                 z3="0.150243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.597631"
                                 y3="-0.234299"
                                 z3="-0.482088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 10 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">92.0556</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H10N2O/c1-3-5-6-4(2)7/h5-6H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,7,4,6,2,3,1/CRV:4.3,7.1/rA:17O1NNCCC3CHHHHHHHHHH/rB:;s2;s2;s4;s1s3;s6;s4;s4;s2;s5;s5;s5;s3;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">6.8231436 1.1749057 1.0781173</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= 1953 NPrTT= 9768 LenC2= 1887 LenP2D= 6885.</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= 90 RedAO= T EigKep= 6.37D-03 NBF= 90</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90</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= 89 89 89 89 89 MxSgAt= 17 MxSgA2= 17.</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">-342.463414064296</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.306778002253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.156636062044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.613117681641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.306339679388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.673594454235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060476772594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.683078020905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009483566670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.685396110613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002318089708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.685543908816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000147798203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.685549305118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005396302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.685512073302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000037231816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.685511762395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000310907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.685512177669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000415274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.685512209085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.685512214728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.685512215051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.685512215054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-342.685512215052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-342.685512215</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">3.410358214898e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.412283151114e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.224740100128e+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=9344580.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       44296 IEndB=       44296 NGot=  4160749568 MDV=  4152318713</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4152318713 LenY=  4152310172</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=   4095 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=    17.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     18 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=11111111111111111</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= 4160749304 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=9338946.</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= 4095 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 0 Test12= 3.21D-15 1.85D-09 XBig12= 8.09D+01 5.11D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 51 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 1 Test12= 3.21D-15 1.85D-09 XBig12= 3.42D+01 2.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 2 Test12= 3.21D-15 1.85D-09 XBig12= 8.71D-02 4.10D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 3 Test12= 3.21D-15 1.85D-09 XBig12= 2.31D-05 6.16D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 4 Test12= 3.21D-15 1.85D-09 XBig12= 1.88D-09 6.49D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 3.21D-15 1.85D-09 XBig12= 1.54D-13 5.08D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 229 with 54 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 63.11 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">80.909 0.133 60.514 2.717 0.264 47.913</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">104.462 6.734 117.064 6.076 3.522 74.448</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">PT195.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  1 23:18:18 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="28">-18.72172 -14.04607 -14.01903 -9.99514 -9.92980 -9.89978 -9.89205 -0.94382 -0.89368 -0.76030 -0.68078 -0.64337 -0.56150 -0.52834 -0.49736 -0.43319 -0.41726 -0.40036 -0.38809 -0.36405 -0.34070 -0.33406 -0.32822 -0.31390 -0.30652 -0.21900 -0.19095 -0.18831</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="62">-0.01308 0.05116 0.06507 0.10018 0.10701 0.11681 0.13185 0.14606 0.15217 0.16103 0.17061 0.17148 0.18569 0.19836 0.20670 0.21789 0.24966 0.26724 0.26780 0.27597 0.29212 0.31135 0.32908 0.33956 0.37620 0.39390 0.41372 0.45912 0.50867 0.51935 0.55668 0.61193 0.64327 0.65481 0.67772 0.76083 0.79522 0.82800 0.84475 0.88712 0.90237 0.92553 0.96705 0.97628 1.01741 1.06503 1.06841 1.08238 1.10336 1.10579 1.16785 1.24193 1.32838 1.43905 1.66170 22.39201 22.51566 22.60328 22.62197 31.42150 31.47870 41.55270</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="17">O N N C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="17">-0.229732 -0.240390 -0.376991 -0.320466 -0.682459 0.265336 -0.764252 0.177241 0.236621 0.276818 0.246949 0.202140 0.218004 0.276380 0.253460 0.205752 0.255588</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="7">1 2 3 4 5 6 7</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="7">O N N C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="7">-0.229732 0.036428 -0.100611 0.093396 -0.015366 0.265336 -0.049451</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">-5.38256053e-01 -1.85557910e+00 -1.35796023e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.09091491e+01 1.32795578e-01 6.05136344e+01 2.71705061e+00 2.64020627e-01 4.79129819e+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">-8.9898 -5.2859 -0.0007 -0.0005 0.0004 14.5857 48.4896 74.3337 80.6025</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="45">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="45">48.1659 74.2250 80.5848 110.4342 239.7873 270.3936 306.8584 350.8934 441.3945 526.0125 558.0966 618.7035 669.4168 815.8853 896.0427 905.8725 968.8418 1036.9677 1050.7839 1115.9783 1164.6542 1171.4841 1250.3959 1262.8580 1347.3543 1381.9952 1391.8042 1425.0907 1450.4090 1467.7543 1471.4405 1481.9624 1492.3993 1513.2104 1654.3362 2866.4901 2983.7751 2993.2308 3034.9249 3078.2377 3093.3892 3101.8711 3102.5255 3383.3440 3454.3693</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="45">2.9202 1.6455 1.7993 1.9437 1.2620 1.9656 3.5476 3.3236 1.9359 2.3281 1.8639 1.9266 2.6560 1.1081 2.0080 2.7282 1.9417 1.6486 2.9062 1.8108 2.1094 4.0199 1.3989 1.8612 1.3315 1.2179 1.2312 1.2040 1.0458 1.0778 1.0616 1.0451 1.1672 1.3142 7.4377 1.0723 1.0380 1.0363 1.0879 1.0971 1.0997 1.0983 1.1006 1.0764 1.0762</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="45">0.0040 0.0053 0.0069 0.0140 0.0428 0.0847 0.1968 0.2411 0.2222 0.3795 0.3420 0.4345 0.7013 0.4346 0.9499 1.3191 1.0738 1.0445 1.8906 1.3287 1.6858 3.2504 1.2887 1.7489 1.4241 1.3705 1.4052 1.4406 1.2962 1.3681 1.3542 1.3523 1.5316 1.7729 11.9932 5.1910 5.4449 5.4705 5.9040 6.1250 6.1999 6.2263 6.2416 7.2598 7.5660</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="45">2.9806 3.3960 2.0770 1.8166 0.8419 12.6441 0.1406 6.0688 46.7430 47.8031 75.2973 28.0807 30.0077 3.6857 4.2858 1.1305 21.5949 13.2201 2.1638 5.3271 5.7280 93.8001 11.7053 44.8025 4.4598 44.2004 25.3662 24.8978 14.5294 23.8010 23.1761 8.4164 5.2814 48.4226 210.8274 118.4217 29.2625 13.6260 13.0107 51.9240 23.4127 9.5404 28.9599 37.6726 0.6253</array>
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               <property dictRef="cc:thermochemistry">
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                             dictRef="cc:moi.eigenvectors"
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               </property>
               <property>
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