<?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-KIMIK2106</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000123118</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.3010"
                        y3="-0.8060"
                        z3="-0.2141"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.3952"
                        y3="-0.2347"
                        z3="0.3731"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.5999"
                        y3="-0.1470"
                        z3="0.0774"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.7067"
                        y3="-0.0737"
                        z3="-0.1883"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.4856"
                        y3="0.7616"
                        z3="-0.2425"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.9153"
                        y3="0.4999"
                        z3="0.1943"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.1854"
                        y3="1.7728"
                        z3="0.0545"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.4149"
                        y3="0.6816"
                        z3="-1.3341"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.5979"
                        y3="1.2200"
                        z3="-0.2658"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.0206"
                        y3="0.5660"
                        z3="1.2821"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.6804"
                        y3="-1.4343"
                        z3="0.1933"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
               </bondArray>
               <formula concise="C 2 H 5 N 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">82.04090000000001</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/C2H5N3O/c3-5-4-1-2-6/h6H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,2,3,1/CRV:3.1,4.2,5.2/rA:11ON2N2N1CCHHHHH/rB:;s2;s3;s2;s1s5;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19669.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=000123118.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000123118</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="11">16 14 14 14 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="11">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="11">0 2 2 2 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="11">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="10">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="10">1 1 2 2 3 5 5 5 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="10">6 11 3 5 4 6 7 8 9 10</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="10">1.4216 0.9726 1.2436 1.4654 1.1406 1.5177 1.0958 1.0968 1.0937 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="10">estimate D2E/DX2|estimate D2E/DX2|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="14">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">6 3 2 2 2 6 6 7 1 1 1 5 5 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">1 2 5 5 5 5 5 5 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="14">11 5 6 7 8 7 8 8 5 9 10 9 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="14">107.4564 115.75 109.1525 110.4175 109.2543 109.827 109.5475 108.6258 109.3482 108.3388 108.3481 110.6914 111.4776 108.5533</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A15 A16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.4222</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.2369</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="15">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">11 11 11 3 3 3 2 2 2 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">1 1 1 2 2 2 5 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="15">6 6 6 5 5 5 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="15">5 9 10 6 7 8 1 9 10 1 9 10 1 9 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="15">58.6297 179.3544 -63.0584 178.8252 -60.3504 59.0569 -59.7147 -178.9953 60.0664 179.1008 59.8203 -61.1181 59.8724 -59.4082 179.6535</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">11</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">11</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">11</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= 1081 NPrTT= 5601 LenC2= 1052 LenP2D= 4140.</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= 70 RedAO= T EigKep= 2.99D-03 NBF= 70</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70</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 7 out of a maximum of 51</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="27">0.00241 0.00630 0.01214 0.04780 0.05307 0.05579 0.05977 0.06280 0.10757 0.11653 0.12085 0.13496 0.14045 0.18014 0.22148 0.22592 0.25299 0.31343 0.34138 0.34180 0.34342 0.34658 0.37326 0.46386 0.52606 0.88987 1.14543</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.20806162D-07.</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">0.00280454 0.00001604 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000807 0.00000012 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="41">2.76181 1.87615 2.39014 2.84896 2.24519 2.90048 2.09524 2.09241 2.08291 2.09680 1.87654 2.07988 1.84352 1.93539 1.91960 1.93561 1.92201 1.90714 1.94342 1.84594 1.94208 1.91667 1.91179 1.90261 3.28130 3.23712 0.97954 3.06079 -1.15873 -3.13909 -1.04090 1.07053 -1.06417 -3.10277 1.09144 3.12097 1.08237 -1.00660 1.00778 -1.03082 -3.11979</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="41">-0.00009 0.00001 0.00029 -0.00010 0.00011 0.00004 0.00005 0.00007 0.00004 0.00006 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00004 0.00000 -0.00001 -0.00002 0.00003 0.00003 0.00003 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="41">0.00012 0.00020 0.00021 0.00055 0.00013 0.00002 0.00008 0.00023 0.00023 0.00020 -0.00040 -0.00004 -0.00038 0.00012 -0.00043 0.00021 0.00033 0.00013 -0.00013 0.00002 -0.00022 -0.00015 0.00036 0.00011 0.00012 0.00028 -0.00300 -0.00323 -0.00322 0.00440 0.00449 0.00444 0.00258 0.00273 0.00246 0.00255 0.00270 0.00244 0.00203 0.00218 0.00192</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="41">-0.00023 -0.00007 0.00008 -0.00032 -0.00010 0.00011 0.00000 -0.00008 -0.00008 -0.00006 0.00008 -0.00015 0.00019 0.00029 0.00011 -0.00004 -0.00020 -0.00033 0.00012 0.00000 0.00028 -0.00006 -0.00007 -0.00028 -0.00011 0.00093 -0.00110 -0.00111 -0.00130 0.00369 0.00391 0.00376 0.00066 0.00062 0.00105 0.00022 0.00018 0.00061 0.00079 0.00075 0.00119</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="41">-0.00010 0.00013 0.00030 0.00022 0.00002 0.00013 0.00008 0.00016 0.00014 0.00014 -0.00032 -0.00018 -0.00019 0.00041 -0.00032 0.00017 0.00013 -0.00020 0.00000 0.00002 0.00006 -0.00021 0.00029 -0.00018 0.00002 0.00121 -0.00410 -0.00435 -0.00452 0.00809 0.00839 0.00820 0.00324 0.00335 0.00352 0.00277 0.00288 0.00305 0.00282 0.00293 0.00310</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="41">2.76170 1.87627 2.39044 2.84919 2.24521 2.90061 2.09532 2.09257 2.08305 2.09694 1.87622 2.07969 1.84333 1.93580 1.91928 1.93578 1.92214 1.90694 1.94341 1.84596 1.94214 1.91646 1.91209 1.90243 3.28131 3.23833 0.97544 3.05644 -1.16325 -3.13101 -1.03251 1.07874 -1.06093 -3.09942 1.09496 3.12374 1.08525 -1.00355 1.01060 -1.02789 -3.11669</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">0.000286 0.000059 0.008909 0.002806</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">-4.971086e-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="10">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="10">1 1 2 2 3 5 5 5 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="10">6 11 3 5 4 6 7 8 9 10</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="10">1.4615 0.9928 1.2648 1.5076 1.1881 1.5349 1.1088 1.1073 1.1022 1.1096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="10">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="14">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">6 3 2 2 2 6 6 7 1 1 1 5 5 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">1 2 5 5 5 5 5 5 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="14">11 5 6 7 8 7 8 8 5 9 10 9 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="14">107.5178 119.1683 105.6257 110.8896 109.9848 110.9025 110.1233 109.2709 111.3496 105.7648 111.2728 109.817 109.5377 109.0115</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">3</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">4</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">8</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">188.0045</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="14">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">11 11 11 3 3 3 2 2 2 7 7 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">1 1 1 2 2 2 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="14">6 6 6 5 5 5 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="14">5 9 10 6 7 8 1 9 10 1 9 10 1 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="14">56.1237 175.3704 -66.3904 -179.8567 -59.6394 61.3371 -60.9727 -177.7759 62.5349 178.8185 62.0153 -57.6739 57.7414 -59.0618</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.3010"
                                 y3="-0.8060"
                                 z3="-0.2141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.3952"
                                 y3="-0.2347"
                                 z3="0.3731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.5999"
                                 y3="-0.1470"
                                 z3="0.0774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.7067"
                                 y3="-0.0737"
                                 z3="-0.1883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.4856"
                                 y3="0.7616"
                                 z3="-0.2425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.9153"
                                 y3="0.4999"
                                 z3="0.1943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.1854"
                                 y3="1.7728"
                                 z3="0.0545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.4149"
                                 y3="0.6816"
                                 z3="-1.3341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.5979"
                                 y3="1.2200"
                                 z3="-0.2658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.0206"
                                 y3="0.5660"
                                 z3="1.2821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.6804"
                                 y3="-1.4343"
                                 z3="0.1933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                        </bondArray>
                        <formula concise="C 2 H 5 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">82.04090000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2H5N3O/c3-5-4-1-2-6/h6H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,2,3,1/CRV:3.1,4.2,5.2/rA:11ON2N2N1CCHHHHH/rB:;s2;s3;s2;s1s5;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="66">0.000000 2.817922 0.000000 3.966897 1.243556 0.000000 5.061026 2.384140 1.140603 0.000000 2.398719 1.465396 2.297216 3.300219 0.000000 1.421594 2.431053 3.576140 4.673145 1.517670 0.000000 3.346359 2.113920 2.621727 3.439877 1.095835 2.152295 0.000000 2.650420 2.100095 2.595829 3.409945 1.096809 2.149470 1.780898 0.000000 2.048292 3.388657 4.428092 5.460627 2.161593 1.093700 2.495663 2.489303 0.000000 2.049298 2.702497 3.881712 4.991859 2.172301 1.094882 2.516213 3.071830 1.776791 0.000000 0.972564 2.404056 3.525754 4.609067 2.537606 1.948412 3.541155 2.900254 2.845679 2.302699 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">13.6809408 1.7210735 1.6063073</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="18">-9.95406 -1.08719 -0.95307 -0.93593 -0.72756 -0.61013 -0.50917 -0.48990 -0.48574 -0.45864 -0.41334 -0.39743 -0.38101 -0.37567 -0.28007 -0.27511 -0.23252 -0.22358</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="47">-0.07969 -0.03993 0.04755 0.07895 0.10604 0.12278 0.13822 0.15543 0.17671 0.18072 0.20211 0.24448 0.28898 0.30098 0.31482 0.33998 0.34678 0.36925 0.38989 0.41359 0.45395 0.52084 0.53890 0.57528 0.60410 0.63916 0.66234 0.74251 0.80076 0.84507 0.87590 0.90543 0.94229 1.00196 1.08036 1.09104 1.10643 1.23212 1.33796 1.47831 1.63295 22.45602 22.58559 31.08269 31.53416 31.53911 41.48248</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="70">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="70">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="70">-18.75794 -14.17393 -14.08714 -14.06244 -9.95707 -9.95406 -1.08719 -0.95307 -0.93593 -0.72756 -0.61013 -0.50917 -0.48990 -0.48574 -0.45864 -0.41334 -0.39743 -0.38101 -0.37567 -0.28007 -0.27511 -0.23252 -0.22358 -0.07969 -0.03993 0.04755 0.07895 0.10604 0.12278 0.13822 0.15543 0.17671 0.18072 0.20211 0.24448 0.28898 0.30098 0.31482 0.33998 0.34678 0.36925 0.38989 0.41359 0.45395 0.52084 0.53890 0.57528 0.60410 0.63916 0.66234 0.74251 0.80076 0.84507 0.87590 0.90543 0.94229 1.00196 1.08036 1.09104 1.10643 1.23212 1.33796 1.47831 1.63295 22.45602 22.58559 31.08269 31.53416 31.53911 41.48248</array>
                     <matrix cols="70"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
                             rows="70">0.58057 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00129 -0.10888 -0.05994 0.03548 0.02512 -0.01324 0.00350 -0.01100 -0.01195 -0.02306 -0.00067 -0.01446 -0.01179 0.04304 0.01040 0.00212 0.00049 -0.00028 0.00356 -0.04589 -0.03183 0.00929 0.02206 -0.00103 0.01681 -0.01134 0.00193 -0.00161 0.00020 0.00453 0.00366 -0.00286 -0.01176 0.02351 -0.00451 0.00111 0.00111 0.01059 0.00464 -0.00172 -0.00253 -0.01018 0.00580 -0.00486 0.02250 0.00580 -0.00294 0.00569 -0.00170 0.02880 -0.05073 0.03407 -0.00778 0.01700 0.00464 0.01678 0.01402 0.13499 -0.00490 0.00055 0.00044 -0.00103 -0.00036 -1.73059 0.45929 0.00000 0.00000 0.00001 0.00004 0.00004 -0.00174 -0.14468 -0.07970 0.04736 0.03361 -0.01768 0.00472 -0.01480 -0.01613 -0.03101 -0.00083 -0.01934 -0.01585 0.05773 0.01400 0.00271 0.00046 -0.00036 0.00489 -0.06085 -0.04271 0.01134 0.02845 -0.00144 0.02251 -0.01466 0.00272 -0.00104 -0.00033 0.00656 0.00417 -0.00432 -0.01719 0.03413 -0.00642 0.00096 0.00062 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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3   N  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4   N  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="70">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</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="70">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   H  1S|2S|8   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="70">1.13227 0.85957 0.94344 0.89001 1.21870 0.97067 1.28008 0.45022 0.19983 0.48874 1.15965 0.83049 0.87402 0.74464 0.80325 1.05408 1.07300 -0.03724 0.27446 0.30664 1.15943 0.83072 0.89956 0.43724 1.03382 1.00829 1.01238 0.04089 0.30294 0.29698 1.16040 0.82963 0.95187 0.78369 0.94677 0.85443 0.90273 0.17307 0.20288 0.21693 1.17431 0.81422 0.74660 0.60558 0.86705 0.86439 0.92752 0.05270 0.14636 0.18815 1.17434 0.81428 0.74926 0.57490 0.89171 0.77849 0.95193 0.10872 0.08345 0.19113 0.51601 0.25940 0.51416 0.23563 0.51857 0.25804 0.51945 0.27069 0.49135 0.15040</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2375 1.8785 0.3987</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9350</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-47.4294 -32.1565 -35.2917</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.4751 -1.5678 -1.1577</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.1369 6.1360 3.0009 -3.4751 -1.5678 -1.1577</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">6.2380 -6.5371 -0.5613 2.3687 9.5373 9.2715 4.3258 -0.2547 1.1145 2.6544</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-867.3951 -97.5139 -55.2813 -33.3991 3.7941 7.8819 0.1916 1.1896 0.6953 -133.3959 -129.0432 -28.4364 -8.0149 -0.1827 -0.4589</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.330866"
                                 y3="-0.850966"
                                 z3="-0.1913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.398813"
                                 y3="-0.188883"
                                 z3="0.327541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.636621"
                                 y3="-0.140165"
                                 z3="0.072201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.813862"
                                 y3="-0.239235"
                                 z3="-0.053794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.52007"
                                 y3="0.833041"
                                 z3="-0.292301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.925343"
                                 y3="0.491055"
                                 z3="0.22158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.228478"
                                 y3="1.86003"
                                 z3="0.00703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.487649"
                                 y3="0.751008"
                                 z3="-1.39604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.663568"
                                 y3="1.17743"
                                 z3="-0.224313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.952965"
                                 y3="0.598132"
                                 z3="1.325636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.639658"
                                 y3="-1.485248"
                                 z3="0.13366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                        </bondArray>
                        <formula concise="C 2 H 5 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">82.04090000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2H5N3O/c3-5-4-1-2-6/h6H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,2,3,1/CRV:3.1,4.2,5.2/rA:11ON2N2N1CCHHHHH/rB:;s2;s3;s2;s1s5;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="66">0.000000 2.856343 0.000000 4.039260 1.264809 0.000000 5.182794 2.445489 1.188102 0.000000 2.474886 1.507606 2.394015 3.510237 0.000000 1.461485 2.423890 3.620545 4.803043 1.534868 0.000000 3.436403 2.166625 2.735621 3.696815 1.108752 2.190771 0.000000 2.723080 2.154052 2.731747 3.698943 1.107258 2.179733 1.807126 0.000000 2.055765 3.398460 4.507283 5.660235 2.172052 1.102228 2.539513 2.507869 0.000000 2.131617 2.673283 3.873152 5.032559 2.173957 1.109579 2.510968 3.094841 1.800801 0.000000 0.992815 2.423534 3.542179 4.628340 2.609480 1.998780 3.632953 2.944138 2.875133 2.420628 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">12.6702657 1.6490727 1.5257200</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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11.</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">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">11</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">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">11</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">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">11</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">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">11</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">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">11</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">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">11</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= 1081 NPrTT= 5601 LenC2= 1050 LenP2D= 4108.</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= 70 RedAO= T EigKep= 3.40D-03 NBF= 70</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70</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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11.</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">-318.069366417551</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-317.975530389518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.093836028033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-317.977996500551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002466111033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-317.726937828848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.251058671702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.172212682320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.445274853472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.186509256306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014296573986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.200249086912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013739830606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.202742836949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002493750037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.203274945729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000532108780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.203280779470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005833741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.203281362390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000582919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.203257565377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000023797012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.203257568795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.203257585735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.203257579310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000006426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.203257589189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.203257589348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.203257589351</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">-318.203257589350</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">-318.203257589</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.172847372959e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.189193414530e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.312586233098e+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=4013403.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       34252 IEndB=       34252 NGot=  2818572288 MDV=  2815449182</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2815449182 LenY=  2815443841</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=   2485 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">-9.34422634e-02 7.39053368e-01 1.56856310e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="11">8 7 7 7 6 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022351445 -0.013354644 -0.016836192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014753926 -0.018787382 0.017802676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.070098643 0.001289368 0.011983640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.099277220 0.000860941 -0.019244755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007412379 0.017892984 -0.004974107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004660706 0.004329114 0.006462826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002810364 0.009775198 0.001291297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001960077 0.000878490 -0.008190846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002797886 0.002558130 -0.004203235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002579408 0.007846889 0.010596151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010046658 -0.013289088 0.005312545</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.099277220</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.023556721</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">-318.213813000041</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.213863809438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050809397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.213864087080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000277642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.213860939622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003147458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.213864857290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003917668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.213864969674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.213864969835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.213864969893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.213864969900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.213864969903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-318.213864970</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.167910473305e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.178509491754e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.263190537531e+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=4013403.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       34252 IEndB=       34252 NGot=  2818572288 MDV=  2815449182</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2815449182 LenY=  2815443841</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=   2485 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="70">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="70">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="70">-18.763689 -14.169439 -14.086976 -14.069467 -9.965755 -9.960084 -1.055144 -0.935972 -0.912355 -0.723941 -0.603154 -0.508495 -0.475097 -0.468395 -0.447945 -0.411518 -0.395800 -0.375290 -0.369368 -0.285585 -0.274354 -0.233052 -0.226241 -0.092898 -0.053659 0.030262 0.071665 0.100262 0.105427 0.123782 0.147896 0.163945 0.170458 0.195977 0.245385 0.290007 0.299923 0.311408 0.319991 0.332771 0.361902 0.388477 0.416797 0.451631 0.510327 0.539976 0.567330 0.597549 0.620965 0.663108 0.744812 0.748517 0.826100 0.868298 0.897602 0.940435 0.985030 1.062363 1.081603 1.097547 1.198973 1.330165 1.468529 1.615422 22.448999 22.570574 31.087454 31.493322 31.517518 41.469523</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.167910473305D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT182.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-27T10:14:12.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O N N N C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.433547 -0.083003 -0.022246 -0.022404 -0.386890 -0.318219 0.224585 0.250212 0.223393 0.209864 0.358254</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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                               delimiter="|"
                               dictRef="cc:occupation"
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                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="70">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</array>
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                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="70">1.13236 0.85949 0.94797 0.90567 1.18258 0.95958 1.29272 0.43847 0.21990 0.50478 1.15980 0.83038 0.88199 0.78103 0.79173 1.03525 1.05587 -0.04048 0.28545 0.31569 1.15953 0.83073 0.90065 0.49205 1.01070 0.99572 0.99696 -0.00657 0.30988 0.31308 1.16056 0.82955 0.96325 0.83251 0.90199 0.84791 0.89874 0.16156 0.21831 0.23582 1.17439 0.81423 0.74645 0.62524 0.84170 0.85476 0.92387 0.05134 0.14598 0.19066 1.17441 0.81430 0.74716 0.59017 0.88876 0.75726 0.94277 0.11356 0.08259 0.18735 0.50936 0.26466 0.50900 0.24078 0.51468 0.26608 0.51246 0.27897 0.48196 0.16195</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O N N N C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.443539 -0.096710 -0.002731 -0.050195 -0.368609 -0.298313 0.225978 0.250218 0.219233 0.208568 0.356099</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.39613271e-01 8.27972276e-01 5.32460578e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3549 2.1045 0.1353</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1385</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-48.5072 -31.9843 -35.1860</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.1736 -1.6378 -1.0871</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.9480 6.5748 3.3732 -3.1736 -1.6378 -1.0871</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">4.3283 -4.9922 -1.8179 1.7923 13.4025 5.7832 3.9851 0.3173 0.5247 1.8717</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-911.3967 -104.3108 -54.1911 -22.0531 -4.8919 14.5490 0.9719 -3.3701 1.0819 -142.9508 -134.7306 -29.8373 -6.7609 -1.0419 1.2658</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">-318.213865</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.113E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.608E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.3961098,4.8882381,2.5078717,-2.3594778,-1.2176679,-0.8082361</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C2H5N3O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1396133 0.8279723 0.0532461</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.33086593"
                        y3="-0.85096565"
                        z3="-0.19130046">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000008081 0.000100927 0.000041757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000354395 -0.000012489 -0.000047967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000178202 0.000091974 -0.000015399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000106662 -0.000042109 -0.000009070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000119856 -0.000127081 0.000159299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002906 -0.000180381 -0.000045277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000255 0.000067773 -0.000036626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000014063 0.000028136 -0.000071740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000020508 0.000038013 -0.000019717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000027080 0.000042521 0.000055867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000016244 -0.000007282 -0.000011127</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.39881289"
                        y3="-0.1888825"
                        z3="0.32754086"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.63662117"
                        y3="-0.1401652"
                        z3="0.07220082"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.81386228"
                        y3="-0.23923513"
                        z3="-0.0537938"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.52007004"
                        y3="0.83304112"
                        z3="-0.29230071"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.92534323"
                        y3="0.49105518"
                        z3="0.22158039"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.22847751"
                        y3="1.86002979"
                        z3="0.00702979"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.48764868"
                        y3="0.75100767"
                        z3="-1.39603986"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.66356792"
                        y3="1.17743027"
                        z3="-0.22431286"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.95296471"
                        y3="0.59813247"
                        z3="1.3256356"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.63965832"
                        y3="-1.48524802"
                        z3="0.13366022"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">82.04090000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2H5N3O/c3-5-4-1-2-6/h6H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,2,3,1/CRV:3.1,4.2,5.2/rA:11ON2N2N1CCHHHHH/rB:;s2;s3;s2;s1s5;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000123118</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Aug-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">27</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C2H5N3O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.33087"
                        y3="-0.85097"
                        z3="-0.1913"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.39881"
                        y3="-0.18888"
                        z3="0.32754"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.63662"
                        y3="-0.14017"
                        z3="0.0722"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.81386"
                        y3="-0.23924"
                        z3="-0.05379"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.52007"
                        y3="0.83304"
                        z3="-0.2923"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.92534"
                        y3="0.49106"
                        z3="0.22158"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.22848"
                        y3="1.86003"
                        z3="0.00703"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.48765"
                        y3="0.75101"
                        z3="-1.39604"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.66357"
                        y3="1.17743"
                        z3="-0.22431"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.95297"
                        y3="0.59813"
                        z3="1.32564"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.63966"
                        y3="-1.48525"
                        z3="0.13366"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
               </bondArray>
               <formula concise="C 2 H 5 N 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">82.04090000000001</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/C2H5N3O/c3-5-4-1-2-6/h6H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,2,3,1/CRV:3.1,4.2,5.2/rA:11ON2N2N1CCHHHHH/rB:;s2;s3;s2;s1s5;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15301.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=000123118-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000123118</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="11">16 14 14 14 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="11">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="11">0 2 2 2 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="11">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">0.000352 0.000095 0.024413 0.009098</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">-1.499779e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">217.1855282817</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">23</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">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">11</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.330866"
                                 y3="-0.850966"
                                 z3="-0.1913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.398813"
                                 y3="-0.188883"
                                 z3="0.327541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.636621"
                                 y3="-0.140165"
                                 z3="0.072201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.813862"
                                 y3="-0.239235"
                                 z3="-0.053794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.52007"
                                 y3="0.833041"
                                 z3="-0.292301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.925343"
                                 y3="0.491055"
                                 z3="0.22158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.228478"
                                 y3="1.86003"
                                 z3="0.00703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.487649"
                                 y3="0.751008"
                                 z3="-1.39604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.663568"
                                 y3="1.17743"
                                 z3="-0.224313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.952965"
                                 y3="0.598132"
                                 z3="1.325636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.639658"
                                 y3="-1.485248"
                                 z3="0.13366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                        </bondArray>
                        <formula concise="C 2 H 5 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">82.04090000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2H5N3O/c3-5-4-1-2-6/h6H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,2,3,1/CRV:3.1,4.2,5.2/rA:11ON2N2N1CCHHHHH/rB:;s2;s3;s2;s1s5;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="66">0.000000 2.856343 0.000000 4.039260 1.264809 0.000000 5.182794 2.445488 1.188102 0.000000 2.474886 1.507607 2.394015 3.510237 0.000000 1.461485 2.423890 3.620544 4.803043 1.534868 0.000000 3.436404 2.166625 2.735621 3.696816 1.108752 2.190770 0.000000 2.723081 2.154052 2.731747 3.698943 1.107258 2.179733 1.807126 0.000000 2.055765 3.398460 4.507283 5.660235 2.172052 1.102228 2.539513 2.507868 0.000000 2.131617 2.673284 3.873152 5.032559 2.173957 1.109580 2.510969 3.094841 1.800801 0.000000 0.992815 2.423534 3.542179 4.628340 2.609480 1.998779 3.632953 2.944138 2.875133 2.420628 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C2H5N3O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.182111"
                                 y3="-0.874619"
                                 z3="-0.218724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.54179"
                                 y3="-0.195767"
                                 z3="0.308743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.776846"
                                 y3="-0.118585"
                                 z3="0.047169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.954388"
                                 y3="-0.195349"
                                 z3="-0.090986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.395987"
                                 y3="0.837988"
                                 z3="-0.261172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.792427"
                                 y3="0.454558"
                                 z3="0.247509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.116638"
                                 y3="1.855578"
                                 z3="0.079132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.370673"
                                 y3="0.802874"
                                 z3="-1.367583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.543549"
                                 y3="1.148383"
                                 z3="-0.16399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.813293"
                                 y3="0.514747"
                                 z3="1.355259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.479638"
                                 y3="-1.511997"
                                 z3="0.07447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                        </bondArray>
                        <formula concise="C 2 H 5 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">82.04090000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2H5N3O/c3-5-4-1-2-6/h6H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,2,3,1/CRV:3.1,4.2,5.2/rA:11ON2N2N1CCHHHHH/rB:;s2;s3;s2;s1s5;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">12.6702638 1.6490729 1.5257202</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= 1081 NPrTT= 5601 LenC2= 1050 LenP2D= 4108.</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= 70 RedAO= T EigKep= 3.40D-03 NBF= 70</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70</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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11.</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">-318.082120653432</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-317.992929936801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.089190716631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-317.943307924687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.049622012114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-317.742928042567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.200379882120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.168432310453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.425504267886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.089464658599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.078967651854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.194149603682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104684945083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.211280280322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017130676640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.213406511519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002126231197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.213860779421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000454267902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.213865042797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004263376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.213865415763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000372966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.213862935352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002480411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.213862944585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.213862915985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000028600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.213862949383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.213862951253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.213862951328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.213862951331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-318.213862951</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.167910524089e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.178509492131e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.263190484888e+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=4013379.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       34228 IEndB=       34228 NGot=   939524096 MDV=   936401014</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   936401014 LenY=   936395673</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=   2485 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=    11.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     12 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=11111111111</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= 939523912 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=3981615.</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= 2485 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 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 0 Test12= 3.00D-15 2.78D-09 XBig12= 2.43D+02 1.03D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 33 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 1 Test12= 3.00D-15 2.78D-09 XBig12= 4.78D+02 6.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 2 Test12= 3.00D-15 2.78D-09 XBig12= 1.20D+00 1.75D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 3 Test12= 3.00D-15 2.78D-09 XBig12= 1.34D-03 5.65D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 4 Test12= 3.00D-15 2.78D-09 XBig12= 2.33D-07 7.36D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 3.00D-15 2.78D-09 XBig12= 1.60D-11 6.14D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 3.00D-15 2.78D-09 XBig12= 1.11D-15 5.90D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 158 with 36 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 48.03 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">77.648 -4.384 36.146 -2.878 -0.518 30.290</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">209.103 -6.322 54.966 -18.960 -0.572 47.807</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">PT114.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-27T10:14:49.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="23">-18.76369 -14.16944 -14.08698 -14.06947 -9.96575 -9.96008 -1.05514 -0.93597 -0.91236 -0.72394 -0.60315 -0.50849 -0.47510 -0.46840 -0.44794 -0.41152 -0.39580 -0.37529 -0.36937 -0.28559 -0.27435 -0.23305 -0.22624</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="47">-0.09290 -0.05366 0.03026 0.07166 0.10026 0.10543 0.12378 0.14789 0.16394 0.17046 0.19598 0.24539 0.29000 0.29992 0.31141 0.31999 0.33277 0.36190 0.38848 0.41680 0.45163 0.51033 0.53997 0.56733 0.59755 0.62096 0.66311 0.74481 0.74852 0.82610 0.86830 0.89761 0.94044 0.98503 1.06236 1.08160 1.09755 1.19898 1.33017 1.46852 1.61543 22.44900 22.57058 31.08746 31.49332 31.51752 41.46952</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="11">O N N N C C H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="11">-0.443538 -0.096699 -0.002726 -0.050201 -0.368624 -0.298305 0.225978 0.250220 0.219230 0.208566 0.356099</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="6">1 2 3 4 5 6</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="6">O N N N C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="6">-0.087439 -0.096699 -0.002726 -0.050201 0.107574 0.129491</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.50859322e-01 8.22905967e-01 8.90447846e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.76484907e+01 -4.38442841e+00 3.61463435e+01 -2.87807459e+00 -5.17631520e-01 3.02898223e+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">-9.4288 -5.5246 0.0006 0.0010 0.0011 11.9438 47.3944 114.6624 187.4775</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="27">A|A|A|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="27">47.3882 114.6597 187.4769 292.5593 432.0409 477.4984 490.3972 573.9425 784.9732 857.9055 957.9694 1038.7972 1064.9193 1179.2559 1206.5864 1263.5415 1331.3027 1332.8477 1383.0329 1443.1283 1463.8550 2047.4222 2971.9272 2978.1489 3043.5414 3090.5217 3539.3564</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="27">8.7076 4.4386 4.1106 2.5159 1.1453 4.1750 4.8937 8.3655 2.9213 2.4980 2.1587 3.1738 1.7019 1.1626 1.2486 11.6610 1.3253 1.1871 1.2389 1.0849 1.0859 13.2837 1.0564 1.0689 1.1049 1.0972 1.0655</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="27">0.0115 0.0344 0.0851 0.1269 0.1260 0.5608 0.6934 1.6236 1.0606 1.0832 1.1672 2.0179 1.1372 0.9525 1.0710 10.9689 1.3840 1.2425 1.3962 1.3312 1.3711 32.8083 5.4971 5.5858 6.0303 6.1743 7.8640</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="27">0.4082 10.5999 2.8730 7.3951 202.0141 6.6160 8.7088 19.8453 4.3093 12.6653 38.8763 60.7203 11.3407 25.1454 27.4584 69.7547 9.7646 38.4922 27.5223 21.8052 5.2894 338.8007 32.9583 54.4046 42.8517 29.5686 8.9125</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="11">8 7 7 7 6 6 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="891">0.18 -0.11 -0.13 0.02 0.32 0.45 -0.05 0.00 0.02 -0.10 -0.25 -0.31 -0.01 0.10 0.12 -0.06 -0.04 -0.13 -0.23 0.18 0.08 0.21 0.00 0.13 -0.07 -0.15 -0.30 -0.29 0.02 -0.13 0.17 -0.02 0.09 0.29 -0.09 0.11 -0.12 -0.01 -0.22 -0.09 -0.03 -0.04 -0.08 -0.12 0.10 -0.04 0.20 0.04 -0.03 0.05 -0.02 -0.01 0.10 0.30 -0.03 0.47 0.03 -0.12 -0.13 -0.16 -0.13 0.16 -0.03 0.54 0.16 0.06 -0.07 -0.03 -0.04 0.06 0.25 -0.09 0.06 0.10 -0.06 0.07 -0.24 0.15 -0.11 0.06 -0.10 0.01 -0.11 0.15 -0.22 0.13 -0.24 -0.28 -0.05 -0.10 -0.12 -0.07 0.47 0.29 -0.34 0.16 -0.07 -0.11 -0.21 0.15 0.06 -0.06 -0.09 -0.02 0.07 -0.10 -0.05 0.04 -0.11 0.06 -0.02 -0.01 -0.04 -0.13 0.11 0.01 0.12 0.14 0.01 -0.43 -0.15 -0.37 -0.13 -0.02 0.04 0.40 0.37 -0.19 0.14 0.25 0.08 -0.27 0.05 0.01 -0.06 -0.02 0.00 -0.02 -0.02 0.01 -0.01 -0.02 0.00 0.01 0.00 0.01 0.00 0.03 -0.01 0.03 0.02 0.01 -0.01 -0.05 0.00 0.00 0.01 -0.01 0.06 0.03 -0.05 0.03 -0.50 -0.18 0.83 -0.10 -0.06 0.05 -0.07 -0.01 -0.09 -0.02 0.11 0.31 -0.09 -0.05 -0.15 0.12 0.12 -0.09 0.18 -0.09 -0.07 -0.02 0.04 0.26 0.34 0.43 -0.09 0.06 -0.07 0.19 0.48 -0.17 -0.06 -0.16 -0.18 -0.08 0.10 0.06 -0.05 0.03 -0.13 -0.11 0.10 0.27 0.24 0.04 -0.15 -0.14 -0.12 -0.14 0.04 -0.16 0.09 0.07 0.06 -0.09 -0.29 -0.38 -0.42 0.03 -0.06 0.06 -0.15 -0.40 0.15 0.06 0.15 0.17 0.05 0.00 0.01 0.03 -0.06 -0.13 0.11 -0.15 0.48 -0.31 -0.18 -0.16 0.15 0.18 -0.19 0.09 0.20 -0.02 -0.06 0.17 -0.22 0.18 0.31 -0.08 0.09 0.32 0.06 -0.13 0.13 0.04 -0.06 0.01 -0.08 -0.21 -0.01 0.01 0.00 0.01 0.20 -0.16 -0.07 -0.07 0.06 -0.09 0.03 -0.01 0.10 -0.14 0.14 0.12 -0.04 0.05 0.01 -0.01 -0.17 -0.25 -0.26 0.13 0.45 0.02 -0.46 -0.41 0.17 0.02 -0.06 -0.13 -0.19 0.08 0.17 0.05 0.02 0.05 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 -0.15 -0.19 -0.04 0.02 -0.10 -0.08 -0.57 -0.26 0.53 0.15 0.34 -0.04 0.08 0.03 0.05 0.23 0.03 -0.07 -0.01 0.07 0.01 -0.02 -0.09 -0.03 0.04 0.10 -0.05 -0.02 -0.01 0.01 -0.04 0.01 0.00 0.11 -0.16 0.00 -0.12 0.14 0.01 0.20 -0.25 0.24 0.28 0.15 -0.01 -0.20 0.27 0.40 0.25 -0.20 0.04 0.28 0.34 0.26 0.05 0.17 0.07 0.03 0.02 -0.04 -0.02 0.01 0.00 -0.04 0.00 0.01 0.19 0.04 0.02 -0.22 -0.22 -0.05 0.33 0.08 -0.25 0.36 -0.26 0.02 -0.43 -0.34 0.14 -0.12 -0.27 -0.03 -0.14 -0.07 -0.09 -0.01 0.00 0.03 0.00 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.03 0.16 0.05 0.01 -0.17 -0.27 0.24 -0.31 -0.02 -0.46 0.17 0.03 0.24 0.28 0.28 -0.38 -0.14 0.14 0.22 0.16 0.01 -0.02 -0.02 0.02 0.00 -0.03 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.05 0.00 0.08 0.02 -0.22 0.08 -0.05 0.41 -0.23 0.08 -0.35 -0.31 0.02 0.33 0.45 0.02 -0.19 -0.31 -0.18 0.02 0.01 0.03 0.02 0.03 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.06 -0.02 0.05 0.03 0.04 -0.10 0.62 -0.24 0.08 -0.47 0.11 0.03 -0.27 -0.18 0.09 0.17 -0.08 -0.09 -0.18 -0.27 -0.16 -0.03 0.00 -0.01 0.71 -0.13 -0.02 -0.10 -0.03 0.04 -0.47 0.01 0.07 -0.18 0.16 -0.10 0.04 -0.03 0.01 0.07 0.03 0.07 -0.06 0.03 -0.08 0.08 0.00 -0.06 -0.17 0.02 -0.01 0.15 0.25 0.16 0.04 -0.01 0.03 0.02 -0.03 0.01 0.01 0.00 0.00 -0.03 0.00 0.00 0.10 -0.03 -0.03 -0.02 0.10 -0.02 -0.56 0.16 -0.01 -0.34 0.16 -0.05 -0.15 0.09 0.17 -0.26 -0.33 -0.01 -0.23 -0.38 -0.22 -0.03 0.01 -0.03 0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.10 0.00 0.02 -0.02 -0.05 -0.01 -0.24 0.08 0.05 -0.62 0.06 0.00 -0.17 -0.26 -0.08 0.38 0.37 -0.01 0.18 0.30 0.15 -0.04 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.03 -0.01 0.12 0.04 0.01 -0.08 -0.02 0.02 0.12 0.00 0.00 -0.44 -0.58 0.01 -0.45 -0.29 0.01 0.17 0.30 0.16 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.06 -0.05 0.00 0.01 0.00 -0.04 -0.19 0.67 -0.11 -0.70 0.00 0.00 0.02 0.01 -0.05 -0.05 0.00 -0.02 -0.03 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.04 -0.06 -0.04 0.04 -0.01 0.00 -0.04 0.00 0.00 -0.11 0.22 0.66 -0.44 0.55 -0.06 0.02 0.01 0.01 0.00 0.00 0.00 -0.24 0.03 0.01 0.77 -0.05 -0.09 -0.52 0.04 0.06 -0.04 -0.02 0.02 0.00 0.00 0.00 0.14 -0.07 0.04 0.13 -0.10 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.06 0.03 0.00 0.01 0.01 0.20 0.71 0.26 0.01 -0.04 -0.59 0.07 -0.07 0.04 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.02 0.07 -0.02 -0.04 -0.02 0.00 0.01 0.24 0.18 -0.17 0.12 0.01 -0.03 -0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 0.08 -0.01 0.01 0.01 -0.17 -0.56 -0.18 0.03 -0.02 -0.76 0.09 -0.08 0.05 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.05 -0.05 0.00 0.01 0.00 -0.01 0.00 0.09 0.65 -0.59 0.36 -0.02 0.02 0.28 -0.02 0.01 -0.01 -0.04 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.68 -0.67 0.28</array>
                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="11">8 7 7 7 6 6 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="11">15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">87.04326</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">142.43912 1094.39744 1182.87825</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99995 -0.00877 -0.00544 0.00865 0.99973 -0.02167 0.00563 0.02162 0.99975</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.60808 0.07914 0.07322</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">12.67026 1.64907 1.52572</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">212905.4</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="27">68.18 164.97 269.74 420.93 621.61 687.01 705.57 825.77 1129.40 1234.33 1378.30 1494.60 1532.18 1696.68 1736.01 1817.95 1915.45 1917.67 1989.87 2076.34 2106.16 2945.78 4275.93 4284.89 4378.97 4446.57 5092.34</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.081091</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.087746</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.088690</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.049989</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-318.132772</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-318.126117</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-318.125173</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-318.163873</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">55.061</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">21.942</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">81.452</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">39.304</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">26.714</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">53.284</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">15.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">15.433</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.924</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.937</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.188</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.632</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.857</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.253</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.688</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.688</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.459</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.793</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.400</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.852</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.834</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.300</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.717</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.846</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.271</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.683</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.930</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.088</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.497</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.101502e-22</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-52.944546</scalar>
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                  <array dataType="xsd:double" dictRef="cc:forces" size="33">0.00001337 -0.00009458 -0.00004074 0.00035155 0.00000711 0.00004697 -0.00017568 -0.00009118 0.00001747 -0.00011017 0.00004180 0.00000908 -0.00013336 0.00013877 -0.00015009 -0.00000900 0.00016879 0.00003912 0.00001655 -0.00005881 0.00003440 0.00001592 -0.00002886 0.00007312 0.00002354 -0.00004073 0.00001922 0.00002125 -0.00004969 -0.00005380 -0.00001399 0.00000738 0.00000525</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.330866"
                        y3="-0.850966"
                        z3="-0.1913">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000013374 0.000094581 0.000040742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000351553 -0.000007106 -0.000046974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000175684 0.000091176 -0.000017466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000110171 -0.000041800 -0.000009078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000133355 -0.000138773 0.000150095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008998 -0.000168794 -0.000039117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000016553 0.000058811 -0.000034401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000015921 0.000028863 -0.000073122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000023543 0.000040727 -0.000019224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000021252 0.000049693 0.000053796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000013987 -0.000007378 -0.000005250</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.398813"
                        y3="-0.188883"
                        z3="0.327541"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.636621"
                        y3="-0.140165"
                        z3="0.072201"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.813862"
                        y3="-0.239235"
                        z3="-0.053794"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.52007"
                        y3="0.833041"
                        z3="-0.292301"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.925343"
                        y3="0.491055"
                        z3="0.22158"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.228478"
                        y3="1.86003"
                        z3="0.00703"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.487649"
                        y3="0.751008"
                        z3="-1.39604"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.663568"
                        y3="1.17743"
                        z3="-0.224313"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.952965"
                        y3="0.598132"
                        z3="1.325636"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.639658"
                        y3="-1.485248"
                        z3="0.13366"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">82.04090000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2H5N3O/c3-5-4-1-2-6/h6H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,2,3,1/CRV:3.1,4.2,5.2/rA:11ON2N2N1CCHHHHH/rB:;s2;s3;s2;s1s5;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
