<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100892</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.2146"
                        y3="2.4409"
                        z3="-0.0930"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.4621"
                        y3="-1.9697"
                        z3="0.0405"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.4029"
                        y3="-0.9034"
                        z3="0.3445"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.1950"
                        y3="0.3362"
                        z3="-0.1073"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.1807"
                        y3="0.6478"
                        z3="-0.7292"/>
                  <atom elementType="C" id="a6" x3="0.1127" y3="0.4443" z3="0.3360"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.5090"
                        y3="-0.0613"
                        z3="-0.4126"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.1556"
                        y3="1.2247"
                        z3="0.0229"/>
                  <atom elementType="C" id="a9" x3="3.0988" y3="0.3783" z3="0.9283"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.3016"
                        y3="-1.5777"
                        z3="-0.4141"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.7728"
                        y3="-0.9601"
                        z3="0.0841"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.8119"
                        y3="0.3175"
                        z3="-1.7097"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.3805"
                        y3="1.7225"
                        z3="-0.8321"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.4338"
                        y3="0.7058"
                        z3="1.3475"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.2178"
                        y3="0.1950"
                        z3="-1.2099"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.1016"
                        y3="-1.7291"
                        z3="0.6411"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.5046"
                        y3="0.0388"
                        z3="1.7821"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.1812"
                        y3="1.4690"
                        z3="0.9778"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.1057"
                        y3="-0.0363"
                        z3="1.0500"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.0030"
                        y3="-1.9707"
                        z3="0.5611"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.2625"
                        y3="-2.0614"
                        z3="-0.6320"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.6072"
                        y3="-1.9082"
                        z3="-1.1927"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.1509"
                        y3="0.6008"
                        z3="-0.3157"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
               </bondArray>
               <formula concise="C 7 H 12 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.08709999999996</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/C7H12N2O2/c1-4(2)3-5-6(10)9-7(11)8-5/h4-5,8-9H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,5,7,6,8,11,3,4,1,2/E:(1,2)/CRV:6.3,7.3,10.1,11.1/rA:23O1O1NNCCCC3CCC3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s1s4s6;s7;s7;s2s3s4;s5;s5;s6;s7;s3;s9;s9;s9;s10;s10;s10;s4;/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-28146.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=000100892.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000100892</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">8 11 6 11 16 8 11 23 6 7 12 13 8 14 9 10 15 17 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.2231 1.2232 1.443 1.3956 1.0121 1.3736 1.3767 1.0135 1.5221 1.5386 1.0984 1.0979 1.5217 1.093 1.5294 1.5305 1.0972 1.0942 1.0949 1.0957 1.093 1.0976 1.0944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">6 6 11 8 8 11 6 6 6 7 7 12 3 3 3 5 5 8 5 5 5 9 9 10 1 1 4 7 7 7 17 17 18 7 7 7 20 20 21 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">11 16 16 11 23 23 7 12 13 12 13 13 5 8 14 8 14 14 9 10 15 10 15 15 4 6 6 17 18 19 18 19 19 20 21 22 21 22 22 3 4 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">112.8043 125.8449 120.7204 111.3357 124.3546 124.3096 113.5865 110.4211 108.9139 109.5696 108.2575 105.7703 112.3159 100.5083 108.8429 111.8552 114.1755 108.2143 112.3866 109.8417 107.4891 109.7487 108.7138 108.5588 126.7052 124.7246 108.5698 112.6754 110.792 110.06 108.3404 107.1551 107.6228 113.1035 108.5528 112.6994 104.9419 110.6618 106.3294 126.3926 126.8256 106.7813</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">11 11 11 16 16 16 6 6 16 16 11 11 23 23 8 8 23 23 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 3 3 5 5 14 14 5 5 5 10 10 10 15 15 15 5 5 5 9 9 9 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">6 6 6 6 6 6 11 11 11 11 8 8 8 8 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">5 8 14 5 8 14 2 4 2 4 1 6 1 6 2 3 2 3 3 8 14 3 8 14 3 8 14 9 10 15 9 10 15 9 10 15 1 4 1 4 1 4 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">-119.2309 -0.1923 113.3363 69.8798 -171.0816 -57.553 -179.5076 0.2403 -8.0943 171.6536 179.8491 0.0629 -0.2683 179.9454 179.5646 -0.1819 -0.3181 179.9355 -71.0654 176.7843 53.4718 52.4768 -59.6736 177.014 168.2069 56.0565 -67.2559 -57.3682 65.1202 -176.9452 178.6264 -58.8852 59.0493 63.7282 -173.7834 -55.8489 -179.7152 0.0763 -60.3422 119.4493 66.2778 -113.9307 68.544 -53.018 -171.9261 -53.997 -175.5589 65.533 -172.5947 65.8433 -53.0648 -88.6929 155.2755 37.7681 35.3448 -80.6868 161.8059 154.0383 38.0066 -79.5007</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">135</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 4095 NPrTT= 20770 LenC2= 3915 LenP2D= 13962.</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= 134 RedAO= T EigKep= 2.09D-03 NBF= 134</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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 9 out of a maximum of 135</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="63">0.00198 0.00350 0.00385 0.00466 0.00539 0.00926 0.01461 0.01839 0.02002 0.03688 0.03937 0.03985 0.04677 0.04795 0.04917 0.05039 0.05331 0.05408 0.05478 0.05554 0.05804 0.07210 0.08717 0.12533 0.14050 0.15206 0.15923 0.15997 0.16001 0.16004 0.16027 0.16122 0.16193 0.17376 0.18628 0.20601 0.23890 0.24528 0.24824 0.27058 0.28884 0.29388 0.29680 0.30187 0.33052 0.33728 0.33947 0.34000 0.34132 0.34185 0.34273 0.34350 0.34385 0.34607 0.35509 0.36471 0.43374 0.45413 0.45609 0.46150 0.49121 0.92937 0.93922</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.05439041D-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">0.00154117 0.00000222 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000336 0.00000235 0.00000235</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="125">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="125">2.36907 2.36818 2.78806 2.62292 1.92202 2.63923 2.71234 1.92746 2.93065 2.93917 2.09312 2.09334 2.93286 2.09569 2.92542 2.92697 2.09776 2.09187 2.08870 2.08891 2.09487 2.08859 2.09089 1.98821 2.17549 2.11948 1.97806 2.17745 2.12748 2.01896 1.88448 1.86330 1.92113 1.89847 1.87151 2.01949 1.77498 1.93330 1.94685 1.90906 1.87196 1.95556 1.97640 1.84278 1.93524 1.87323 1.87329 2.22244 2.20969 1.85100 1.95112 1.94254 1.93181 1.88058 1.86912 1.88557 1.94348 1.93060 1.94900 1.86028 1.89748 1.87964 2.25257 2.19824 1.83237 -2.12463 -0.01173 1.97332 1.01195 3.12485 -1.17329 3.14052 0.00261 0.00376 -3.13415 3.11371 -0.01653 -0.00661 -3.13685 -3.12874 0.00932 -0.00773 3.13033 -1.47566 2.78997 0.72197 0.68509 -1.33246 2.88272 2.69253 0.67497 -1.39303 -1.18336 1.02146 3.06613 2.95834 -1.12002 0.92465 0.91261 3.11743 -1.12109 -3.11407 0.01628 -0.95126 2.17908 1.13880 -2.01404 1.15508 -0.94886 -3.04603 -1.07190 3.10733 1.01017 -3.11285 1.06638 -1.03078 -1.23215 2.98581 0.89266 0.98342 -1.08181 3.10822 3.02433 0.95911 -1.13405</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="125">-0.00005 0.00000 -0.00004 -0.00005 0.00000 -0.00001 -0.00008 -0.00001 -0.00004 -0.00003 0.00000 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00005 0.00001 -0.00002 0.00000 0.00002 -0.00004 0.00000 0.00004 0.00008 0.00000 -0.00004 -0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00003 -0.00003 -0.00003 0.00001 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00005 0.00002 0.00000 0.00001 -0.00002 -0.00004 -0.00003 0.00000 -0.00001 0.00004 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="125">0.00004 0.00007 0.00027 0.00011 0.00002 0.00011 -0.00014 0.00003 -0.00014 0.00029 0.00002 0.00000 0.00002 -0.00003 -0.00004 -0.00001 -0.00005 0.00000 0.00005 0.00000 -0.00001 0.00009 0.00001 -0.00001 0.00007 -0.00006 0.00011 -0.00023 0.00012 -0.00024 -0.00019 0.00042 -0.00015 0.00011 0.00009 -0.00022 -0.00005 -0.00015 0.00023 0.00022 -0.00004 0.00007 -0.00016 -0.00004 0.00019 -0.00006 -0.00002 -0.00008 0.00011 -0.00002 -0.00013 -0.00001 0.00017 0.00002 0.00000 -0.00005 -0.00004 0.00009 -0.00013 0.00016 0.00004 -0.00011 -0.00009 0.00013 -0.00003 0.00044 0.00056 0.00043 -0.00209 -0.00196 -0.00209 -0.00042 -0.00076 0.00201 0.00168 0.00006 -0.00032 0.00002 -0.00036 0.00035 0.00066 0.00038 0.00070 0.00130 0.00135 0.00112 0.00078 0.00083 0.00060 0.00100 0.00105 0.00082 -0.00104 -0.00085 -0.00098 -0.00048 -0.00030 -0.00043 -0.00057 -0.00039 -0.00052 -0.00051 -0.00013 -0.00068 -0.00030 -0.00031 0.00007 0.00032 0.00039 0.00034 0.00032 0.00039 0.00035 0.00028 0.00035 0.00030 0.00008 -0.00015 0.00001 0.00020 -0.00003 0.00013 0.00023 0.00000 0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="125">-0.00007 0.00002 -0.00006 -0.00016 0.00001 0.00000 -0.00027 -0.00001 -0.00026 -0.00014 -0.00001 -0.00008 -0.00015 -0.00007 -0.00013 -0.00015 0.00012 0.00004 -0.00004 -0.00007 -0.00005 -0.00021 0.00005 -0.00010 -0.00004 0.00013 -0.00022 -0.00010 0.00033 0.00025 0.00045 -0.00050 0.00010 -0.00026 -0.00007 -0.00002 -0.00004 0.00024 -0.00016 0.00006 -0.00010 0.00013 0.00023 -0.00042 -0.00005 -0.00003 0.00011 -0.00024 0.00011 0.00013 0.00012 -0.00001 -0.00016 0.00016 -0.00009 -0.00002 0.00001 -0.00004 -0.00008 0.00006 -0.00010 0.00016 -0.00011 -0.00012 0.00024 0.00096 0.00072 0.00069 -0.00431 -0.00455 -0.00459 -0.00100 -0.00078 0.00408 0.00431 0.00053 -0.00007 0.00003 -0.00056 0.00072 0.00050 0.00119 0.00098 -0.00036 -0.00018 0.00000 0.00030 0.00049 0.00067 0.00018 0.00037 0.00055 -0.00021 0.00001 0.00000 -0.00108 -0.00085 -0.00086 -0.00089 -0.00066 -0.00067 -0.00095 -0.00037 -0.00109 -0.00050 -0.00117 -0.00058 0.00091 0.00063 0.00076 0.00054 0.00026 0.00039 0.00045 0.00017 0.00031 -0.00119 -0.00125 -0.00137 -0.00088 -0.00094 -0.00105 -0.00087 -0.00093 -0.00105</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="125">-0.00003 0.00008 0.00022 -0.00005 0.00003 0.00011 -0.00042 0.00002 -0.00040 0.00015 0.00001 -0.00008 -0.00013 -0.00010 -0.00016 -0.00016 0.00007 0.00004 0.00001 -0.00006 -0.00006 -0.00013 0.00006 -0.00012 0.00000 0.00005 -0.00011 -0.00033 0.00045 0.00001 0.00026 -0.00008 -0.00005 -0.00015 0.00002 -0.00024 -0.00009 0.00010 0.00006 0.00028 -0.00014 0.00020 0.00007 -0.00046 0.00014 -0.00008 0.00009 -0.00032 0.00022 0.00011 -0.00001 -0.00002 0.00001 0.00018 -0.00009 -0.00007 -0.00003 0.00005 -0.00021 0.00022 -0.00006 0.00005 -0.00021 0.00000 0.00021 0.00140 0.00129 0.00112 -0.00640 -0.00651 -0.00668 -0.00142 -0.00153 0.00609 0.00598 0.00059 -0.00039 0.00005 -0.00093 0.00106 0.00117 0.00157 0.00167 0.00094 0.00117 0.00112 0.00108 0.00131 0.00127 0.00119 0.00142 0.00137 -0.00125 -0.00084 -0.00098 -0.00156 -0.00114 -0.00128 -0.00146 -0.00105 -0.00119 -0.00146 -0.00050 -0.00177 -0.00080 -0.00147 -0.00051 0.00123 0.00102 0.00111 0.00086 0.00065 0.00074 0.00073 0.00052 0.00061 -0.00111 -0.00140 -0.00136 -0.00067 -0.00096 -0.00092 -0.00064 -0.00094 -0.00089</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="125">2.36904 2.36827 2.78828 2.62288 1.92205 2.63934 2.71193 1.92748 2.93025 2.93932 2.09313 2.09326 2.93273 2.09558 2.92526 2.92680 2.09783 2.09191 2.08871 2.08885 2.09481 2.08847 2.09095 1.98809 2.17549 2.11953 1.97796 2.17711 2.12793 2.01898 1.88474 1.86322 1.92108 1.89831 1.87153 2.01925 1.77489 1.93340 1.94691 1.90934 1.87182 1.95576 1.97647 1.84232 1.93538 1.87315 1.87338 2.22212 2.20991 1.85111 1.95111 1.94252 1.93182 1.88076 1.86903 1.88551 1.94344 1.93065 1.94880 1.86050 1.89742 1.87969 2.25236 2.19824 1.83258 -2.12323 -0.01045 1.97444 1.00555 3.11834 -1.17996 3.13909 0.00108 0.00985 -3.12816 3.11429 -0.01692 -0.00656 -3.13777 -3.12767 0.01049 -0.00616 3.13200 -1.47472 2.79114 0.72309 0.68617 -1.33115 2.88399 2.69372 0.67639 -1.39166 -1.18461 1.02062 3.06515 2.95679 -1.12116 0.92336 0.91114 3.11638 -1.12228 -3.11553 0.01578 -0.95303 2.17828 1.13732 -2.01455 1.15631 -0.94785 -3.04492 -1.07104 3.10799 1.01092 -3.11213 1.06690 -1.03017 -1.23326 2.98441 0.89130 0.98274 -1.08278 3.10730 3.02369 0.95817 -1.13494</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">0.000083 0.000023 0.007426 0.001541</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.432065e-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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">8 11 6 11 16 8 11 23 6 7 12 13 8 14 9 10 15 17 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.2537 1.2532 1.4754 1.388 1.0171 1.3966 1.4353 1.02 1.5508 1.5553 1.1076 1.1077 1.552 1.109 1.5481 1.5489 1.1101 1.107 1.1053 1.1054 1.1086 1.1052 1.1064</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">6 6 11 8 8 11 6 6 6 7 7 12 3 3 3 5 5 8 5 5 5 9 9 10 1 1 4 7 7 7 17 17 18 7 7 7 20 20 21 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">11 16 16 11 23 23 7 12 13 12 13 13 5 8 14 8 14 14 9 10 15 10 15 15 4 6 6 17 18 19 18 19 19 20 21 22 21 22 22 3 4 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">113.9158 124.6463 121.4373 113.3346 124.7585 121.8954 115.6781 107.9729 106.7591 110.0727 108.7742 107.2294 115.7083 101.6989 110.7698 111.5462 109.3811 107.2552 112.0454 113.2392 105.5837 110.8812 107.3283 107.3314 127.3364 126.6057 106.0544 111.7911 111.2991 110.6844 107.7494 107.0929 108.0353 111.353 110.6153 111.6697 106.5861 108.7177 107.6957 129.0627 125.9501 104.9868</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">11 11 11 16 16 16 6 6 16 16 11 11 23 23 8 8 23 23 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 3 3 5 5 14 14 5 5 5 10 10 10 15 15 15 5 5 5 9 9 9 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">6 6 6 6 6 6 11 11 11 11 8 8 8 8 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">5 8 14 5 8 14 2 4 2 4 1 6 1 6 2 3 2 3 3 8 14 3 8 14 3 8 14 9 10 15 9 10 15 9 10 15 1 4 1 4 1 4 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-121.7323 -0.6722 113.0629 57.9804 179.0405 -67.2244 179.9384 0.1495 0.2154 -179.5735 178.4023 -0.947 -0.3787 -179.728 -179.2634 0.534 -0.4431 179.3544 -84.5491 159.8534 41.3657 39.253 -76.3444 165.1678 154.2705 38.6731 -79.8147 -67.8015 58.5253 175.6763 169.5006 -64.1725 52.9785 52.2884 178.6153 -64.2337 -178.423 0.9325 -54.5032 124.8523 65.2482 -115.3963 66.1813 -54.3659 -174.5244 -61.4155 178.0372 57.8787 -178.3534 61.0993 -59.0592 -70.5968 171.0743 51.1455 56.3456 -61.9833 178.0879 173.2816 54.9527</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.2146"
                                 y3="2.4409"
                                 z3="-0.0930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.4621"
                                 y3="-1.9697"
                                 z3="0.0405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.4029"
                                 y3="-0.9034"
                                 z3="0.3445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.1950"
                                 y3="0.3362"
                                 z3="-0.1073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.1807"
                                 y3="0.6478"
                                 z3="-0.7292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.1127" y3="0.4443" z3="0.3360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.5090"
                                 y3="-0.0613"
                                 z3="-0.4126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.1556"
                                 y3="1.2247"
                                 z3="0.0229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="3.0988" y3="0.3783" z3="0.9283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.3016"
                                 y3="-1.5777"
                                 z3="-0.4141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.7728"
                                 y3="-0.9601"
                                 z3="0.0841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.8119"
                                 y3="0.3175"
                                 z3="-1.7097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.3805"
                                 y3="1.7225"
                                 z3="-0.8321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.4338"
                                 y3="0.7058"
                                 z3="1.3475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.2178"
                                 y3="0.1950"
                                 z3="-1.2099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.1016"
                                 y3="-1.7291"
                                 z3="0.6411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.5046"
                                 y3="0.0388"
                                 z3="1.7821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.1812"
                                 y3="1.4690"
                                 z3="0.9778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.1057"
                                 y3="-0.0363"
                                 z3="1.0500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.0030"
                                 y3="-1.9707"
                                 z3="0.5611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.2625"
                                 y3="-2.0614"
                                 z3="-0.6320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.6072"
                                 y3="-1.9082"
                                 z3="-1.1927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.1509"
                                 y3="0.6008"
                                 z3="-0.3157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 12 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.08709999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12N2O2/c1-4(2)3-5-6(10)9-7(11)8-5/h4-5,8-9H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,5,7,6,8,11,3,4,1,2/E:(1,2)/CRV:6.3,7.3,10.1,11.1/rA:23O1O1NNCCCC3CCC3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s1s4s6;s7;s7;s2s3s4;s5;s5;s6;s7;s3;s9;s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 4.585572 0.000000 3.469093 2.338742 0.000000 2.321885 2.326018 2.225388 0.000000 3.058990 4.551235 2.463096 3.446622 0.000000 2.435606 3.541795 1.442987 2.352377 1.522067 0.000000 4.497593 5.344074 3.124339 4.730627 1.538649 2.560915 0.000000 1.223134 3.451296 2.280086 1.373585 2.521263 1.521723 3.908037 0.000000 4.889048 6.101221 3.774319 5.394308 2.549322 3.044991 1.529420 4.431260 0.000000 5.349384 4.801371 2.888680 4.896586 2.511684 3.072852 1.530518 4.471761 2.502699 0.000000 3.451051 1.223245 1.395582 1.376692 3.459763 2.364509 4.403222 2.271130 5.122155 4.150948 0.000000 3.351007 4.360454 2.680685 3.407269 1.098404 2.165606 2.169356 2.774161 3.491798 2.736708 3.395682 0.000000 2.792295 5.399939 3.385300 3.902738 1.097947 2.146059 2.152077 2.722248 2.803290 3.451734 4.240173 1.751432 0.000000 2.793355 4.153647 2.072583 3.027150 2.207693 1.092987 2.827163 2.133076 2.717574 3.436027 3.039817 3.104868 2.584681 0.000000 5.092907 6.205698 4.090490 5.525764 2.141466 3.477586 1.097167 4.659046 2.149339 2.148298 5.283444 2.460317 2.419021 3.814691 0.000000 4.433981 2.644081 1.012063 3.178040 2.948191 2.194738 3.112461 3.269198 3.675163 2.444661 2.101187 3.196773 3.964776 2.556970 4.103543 0.000000 4.808174 5.633414 3.377572 5.073906 2.903484 2.824327 2.196986 4.230627 1.094216 2.734516 4.709263 3.890447 3.306431 2.218553 3.079792 3.194019 0.000000 4.627554 6.674580 4.344551 5.600375 2.755035 3.298122 2.174140 4.447398 1.094928 3.463158 5.589396 3.763269 2.565642 2.875302 2.531886 4.452544 1.774868 0.000000 5.979010 6.920486 4.645112 6.416924 3.491299 4.084706 2.165473 5.506935 1.095697 2.788240 6.028526 4.311640 3.749986 3.757934 2.439060 4.366416 1.762138 1.768005 0.000000 5.499365 4.495347 2.640909 4.836502 3.032753 3.075082 2.202257 4.525151 2.617903 1.092989 3.937703 3.436730 3.996028 3.200698 3.049990 1.918357 2.404274 3.659690 2.898668 0.000000 6.372256 5.764695 3.966065 5.983987 3.418056 4.139661 2.148557 5.544994 2.900598 1.097622 5.203836 3.581347 4.230823 4.424631 2.329658 3.423813 3.288333 3.880952 2.764261 1.737255 0.000000 5.299676 4.252501 2.722702 4.546664 2.632465 3.178791 2.198372 4.350380 3.457108 1.094367 3.735440 2.419407 3.655600 3.829162 2.649109 2.379439 3.666820 4.312079 3.843984 1.798994 1.754387 0.000000 2.680452 2.684920 3.201560 1.013503 4.351546 3.331710 5.699319 2.117811 6.376189 5.872419 2.120238 4.210378 4.696644 3.953142 6.443959 4.113716 6.058159 6.520920 7.411429 5.826154 6.951191 5.450112 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6925172 0.8040871 0.5953372</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="37">-10.02405 -9.96283 -9.91642 -9.90805 -9.89289 -9.89270 -1.01102 -0.98235 -0.91639 -0.84669 -0.75608 -0.69846 -0.63440 -0.62403 -0.60936 -0.57885 -0.52088 -0.48537 -0.47848 -0.45509 -0.43826 -0.41004 -0.40146 -0.39037 -0.37951 -0.37410 -0.36503 -0.36091 -0.34616 -0.33019 -0.30774 -0.30284 -0.29330 -0.25719 -0.24259 -0.22598 -0.21795</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="92">-0.05380 0.01380 0.04332 0.06699 0.07425 0.07917 0.09650 0.11253 0.12338 0.12986 0.13036 0.14735 0.15158 0.15505 0.17641 0.18853 0.19376 0.19850 0.20368 0.21113 0.21997 0.22548 0.25146 0.25609 0.26784 0.28269 0.28959 0.30704 0.32252 0.33010 0.33916 0.34923 0.35240 0.37100 0.38053 0.40182 0.41400 0.42036 0.42767 0.45100 0.46920 0.47877 0.49352 0.51273 0.52572 0.55343 0.57035 0.58758 0.61517 0.66004 0.67432 0.73239 0.76096 0.78874 0.78899 0.79856 0.80670 0.85224 0.87269 0.89213 0.92965 0.93282 0.96671 0.98145 0.99401 1.04096 1.06958 1.07873 1.11445 1.12449 1.14629 1.15480 1.19045 1.23723 1.27975 1.29933 1.36914 1.39754 1.51004 1.62987 1.69086 22.36008 22.42039 22.51169 22.59316 22.62824 22.63897 22.67839 31.43295 31.49321 41.53171 41.54696</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="134">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="134">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="134">-18.76080 -18.74426 -14.05526 -14.02768 -10.03795 -10.02405 -9.96283 -9.91642 -9.90805 -9.89289 -9.89270 -1.01102 -0.98235 -0.91639 -0.84669 -0.75608 -0.69846 -0.63440 -0.62403 -0.60936 -0.57885 -0.52088 -0.48537 -0.47848 -0.45509 -0.43826 -0.41004 -0.40146 -0.39037 -0.37951 -0.37410 -0.36503 -0.36091 -0.34616 -0.33019 -0.30774 -0.30284 -0.29330 -0.25719 -0.24259 -0.22598 -0.21795 -0.05380 0.01380 0.04332 0.06699 0.07425 0.07917 0.09650 0.11253 0.12338 0.12986 0.13036 0.14735 0.15158 0.15505 0.17641 0.18853 0.19376 0.19850 0.20368 0.21113 0.21997 0.22548 0.25146 0.25609 0.26784 0.28269 0.28959 0.30704 0.32252 0.33010 0.33916 0.34923 0.35240 0.37100 0.38053 0.40182 0.41400 0.42036 0.42767 0.45100 0.46920 0.47877 0.49352 0.51273 0.52572 0.55343 0.57035 0.58758 0.61517 0.66004 0.67432 0.73239 0.76096 0.78874 0.78899 0.79856 0.80670 0.85224 0.87269 0.89213 0.92965 0.93282 0.96671 0.98145 0.99401 1.04096 1.06958 1.07873 1.11445 1.12449 1.14629 1.15480 1.19045 1.23723 1.27975 1.29933 1.36914 1.39754 1.51004 1.62987 1.69086 22.36008 22.42039 22.51169 22.59316 22.62824 22.63897 22.67839 31.43295 31.49321 41.53171 41.54696</array>
                     <matrix cols="134"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  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="134">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="134">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="134">1.13246 0.85921 0.97405 0.83730 1.31069 1.06332 1.02735 0.43611 0.19882 0.35663 1.13245 0.85926 0.97212 0.82684 1.21431 1.12500 1.07122 0.36263 0.27805 0.38174 1.15907 0.83124 0.81860 0.70218 0.97211 0.97953 1.19430 0.15149 0.12686 0.45580 1.15908 0.83110 0.83541 0.67473 1.01360 0.99726 1.15487 0.18446 0.05606 0.45619 1.17426 0.81415 0.72682 0.62118 0.86492 0.93401 0.88110 0.05846 0.22106 0.14185 1.17426 0.81406 0.73923 0.56297 0.91438 0.77806 0.95333 0.05433 -0.01008 0.21329 1.17431 0.81417 0.72633 0.53724 0.87698 0.85913 0.88924 0.08050 0.01411 0.06928 1.17446 0.81399 0.79404 0.21023 0.88754 0.88637 0.74782 0.12380 0.07167 0.14937 1.17422 0.81431 0.72639 0.68794 0.91966 0.92524 0.88059 0.21936 0.23825 0.14633 1.17422 0.81428 0.72618 0.69006 0.92980 0.87752 0.91727 0.25099 0.13267 0.21838 1.17439 0.81444 0.79319 0.08297 0.87215 0.87408 0.79746 0.16108 0.11933 0.15578 0.51561 0.25480 0.51463 0.24363 0.51777 0.19507 0.52165 0.24800 0.49117 0.17086 0.51791 0.26993 0.51501 0.25563 0.51413 0.26020 0.52122 0.28790 0.51525 0.25466 0.51431 0.24406 0.48301 0.15932</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.3375 -0.1868 0.3211</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3581</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.0938 -81.6574 -63.9458</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.5913 0.4452 -0.5101</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.8052 -11.7584 5.9532 -6.5913 0.4452 -0.5101</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-30.1062 -9.5052 -2.1245 24.0298 27.4918 -7.4845 -10.7494 1.7982 2.6500 -0.9778</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1521.2696 -802.1710 -184.7057 -77.6560 -5.4980 9.8452 -3.8520 -13.3908 -2.6132 -448.3749 -300.4117 -143.2428 -3.0378 -4.4613 3.4371</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.035299"
                                 y3="2.494597"
                                 z3="0.243683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.896084"
                                 y3="-1.82366"
                                 z3="-0.177797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.661509"
                                 y3="-1.056715"
                                 z3="0.150417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.282332"
                                 y3="0.48401"
                                 z3="0.023563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.154543"
                                 y3="0.52155"
                                 z3="-0.731583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.043804"
                                 y3="0.229229"
                                 z3="0.310477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.55119"
                                 y3="-0.085952"
                                 z3="-0.416306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.124338"
                                 y3="1.24492"
                                 z3="0.198529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.206747"
                                 y3="0.575361"
                                 z3="0.82039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.528246"
                                 y3="-1.627807"
                                 z3="-0.270718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.033323"
                                 y3="-0.928929"
                                 z3="-0.017855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.79933"
                                 y3="0.165951"
                                 z3="-1.718609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.251052"
                                 y3="1.623259"
                                 z3="-0.795026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.464162"
                                 y3="0.322664"
                                 z3="1.332449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.185928"
                                 y3="0.153845"
                                 z3="-1.294884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.210146"
                                 y3="-1.968157"
                                 z3="0.154244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.645398"
                                 y3="0.356965"
                                 z3="1.749136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.258353"
                                 y3="1.673739"
                                 z3="0.708253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.235316"
                                 y3="0.197507"
                                 z3="0.965971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.009943"
                                 y3="-1.937798"
                                 z3="0.658889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.556512"
                                 y3="-2.028019"
                                 z3="-0.207095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.031543"
                                 y3="-2.112224"
                                 z3="-1.132609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.220334"
                                 y3="0.869363"
                                 z3="-0.085916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 12 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.08709999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12N2O2/c1-4(2)3-5-6(10)9-7(11)8-5/h4-5,8-9H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,5,7,6,8,11,3,4,1,2/E:(1,2)/CRV:6.3,7.3,10.1,11.1/rA:23O1O1NNCCCC3CCC3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s1s4s6;s7;s7;s2s3s4;s5;s5;s6;s7;s3;s9;s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 4.720965 0.000000 3.572146 2.385216 0.000000 2.376132 2.396367 2.239864 0.000000 3.104748 4.713202 2.562595 3.519057 0.000000 2.510142 3.618799 1.475377 2.357571 1.550832 0.000000 4.467406 5.722701 3.403673 4.886847 1.555339 2.629550 0.000000 1.253658 3.563269 2.348201 1.396620 2.565477 1.552004 3.957113 0.000000 4.691589 6.632966 4.251581 5.547366 2.573530 3.222426 1.548066 4.426434 0.000000 5.473360 5.428661 3.267728 5.261942 2.592141 3.155761 1.548883 4.670560 2.550457 0.000000 3.575610 1.253188 1.387991 1.435311 3.574324 2.400748 4.678369 2.366156 5.515785 4.621719 0.000000 3.555143 4.470876 2.668749 3.554288 1.107632 2.166105 2.197376 2.922343 3.522753 2.881511 3.480696 0.000000 2.658109 5.427795 3.425495 3.801681 1.107746 2.150094 2.180640 2.602455 2.744523 3.532075 4.231404 1.783481 0.000000 2.855010 4.263661 2.137059 3.046710 2.185500 1.108989 2.753325 2.158625 2.801399 3.261124 3.102779 3.073410 2.614745 0.000000 5.066069 6.492248 4.284521 5.634641 2.139869 3.529278 1.110087 4.690322 2.156963 2.157717 5.481221 2.423951 2.480480 3.786738 0.000000 4.539278 2.710239 1.017090 3.213123 2.974174 2.217523 3.390162 3.340894 4.311426 2.791993 2.105609 3.013476 3.991802 2.662841 4.258659 0.000000 4.514796 6.259091 3.935737 5.222668 2.898914 2.975625 2.212282 4.171781 1.106969 2.834229 5.163934 3.933155 3.165512 2.220945 3.098304 4.012979 0.000000 4.396030 7.134002 4.809561 5.708191 2.797621 3.546570 2.204819 4.433022 1.105293 3.520177 5.941629 3.769599 2.508317 3.165838 2.515528 5.059725 1.786910 0.000000 5.794627 7.500013 5.120264 6.591658 3.532401 4.242576 2.197117 5.514702 1.105406 2.788415 6.444580 4.360501 3.746961 3.790987 2.492907 5.011101 1.779499 1.788893 0.000000 5.393701 4.978170 2.858585 4.969146 2.951866 2.946710 2.208693 4.490584 2.788259 1.108558 4.221825 3.397622 3.920575 2.820073 3.094371 2.276924 2.618850 3.821539 3.099372 0.000000 6.460803 6.455898 4.343150 6.360471 3.541870 4.207394 2.196831 5.725995 2.820576 1.105236 5.700006 3.834088 4.358055 4.178341 2.465998 3.784423 3.216382 3.824888 2.605729 1.774807 0.000000 5.702849 5.027568 3.164299 5.165915 2.804767 3.393524 2.211086 4.796032 3.523978 1.106449 4.377899 2.655527 3.831052 3.802877 2.548334 2.588805 3.844238 4.384900 3.820407 1.800099 1.785833 0.000000 2.743063 2.714029 3.211419 1.019966 4.435922 3.349850 5.859374 2.148290 6.497322 6.270262 2.155802 4.395244 4.589606 3.985743 6.558487 4.143722 6.167396 6.576557 7.559403 5.982532 7.371238 6.129244 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7013484 0.7211134 0.5405116</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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 4095 NPrTT= 20770 LenC2= 3893 LenP2D= 13773.</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= 134 RedAO= T EigKep= 2.20D-03 NBF= 134</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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= 132 133 133 133 133 MxSgAt= 23 MxSgA2= 23.</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">-532.903724743617</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.746058206195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.157666537422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.136849052666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.390790846472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.234206152770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097357100103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.246039035222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011832882452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.250091807316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004052772093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.250306415958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000214608642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.250327539248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021123290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.250331160457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003621209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.250301915759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000029244698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.250302051788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.250302084680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.250302179886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.250302195016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.250302195312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.250302195326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.250302195328</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">-533.250302195</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.315866779251e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.538992239957e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.271794550564e+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=42214727.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74072 IEndB=       74072 NGot=   939524096 MDV=   898539490</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   898539490 LenY=   898521093</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=   9045 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.31306384e+00 -7.34960769e-02 1.26320857e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004200776 0.048909019 -0.005655498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030710583 -0.040257710 -0.002220031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018172871 -0.014427090 0.002563711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010590853 0.018142298 -0.004749529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013300747 0.015272802 -0.001210092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002884106 -0.009103190 -0.002707025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012275989 -0.004535091 0.004793579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009228042 -0.002033788 0.004136029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007240103 0.004861011 -0.002505812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019265461 -0.009873554 -0.009809570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030823819 -0.013318825 0.008933434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004721080 -0.003629211 -0.002853885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001466170 0.007770086 0.001254660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007749298 0.009227653 0.004781764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003534528 0.002117281 -0.005067640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000298364 -0.002260188 -0.001421668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004597766 -0.002078400 0.004938035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001084754 0.007256611 0.001953298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005950600 -0.002438222 0.001992644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004089327 -0.002186939 0.006843258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005483943 -0.005219859 -0.000273715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005305091 -0.001816549 -0.002376938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004348318 -0.000378147 -0.001339008</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048909019</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011638727</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">-533.267365507169</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.267380570745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015063576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.267380358933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000211812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.267380633805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000274872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.267380651415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.267380654540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.267380654608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.267380654617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.267380654624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-533.267380655</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.307460448371e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.503464926282e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.099363466547e+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=42214727.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74072 IEndB=       74072 NGot=   939524096 MDV=   898539490</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   898539490 LenY=   898521093</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=   9045 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="134">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134</array>
                     <array dataType="xsd:string" dictRef="x:label" size="134">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="134">-18.765182 -18.753072 -14.056765 -14.042407 -10.047240 -10.030073 -9.972879 -9.922559 -9.915479 -9.901966 -9.895548 -0.992931 -0.967562 -0.904518 -0.836819 -0.751155 -0.696943 -0.630671 -0.622049 -0.603186 -0.570496 -0.517638 -0.483754 -0.467941 -0.452614 -0.431284 -0.401842 -0.397749 -0.393048 -0.379876 -0.368238 -0.363238 -0.355614 -0.349793 -0.332390 -0.304041 -0.301167 -0.297897 -0.255049 -0.245433 -0.233043 -0.222406 -0.062670 0.000962 0.037029 0.066796 0.073834 0.075916 0.084286 0.104904 0.114134 0.118629 0.132537 0.137641 0.145164 0.150155 0.159713 0.168705 0.171641 0.185099 0.193155 0.207341 0.208660 0.222508 0.242738 0.250587 0.255912 0.273695 0.287558 0.300408 0.310805 0.316920 0.326541 0.339584 0.352612 0.356970 0.357934 0.368136 0.388939 0.412546 0.427926 0.437034 0.458814 0.474155 0.478184 0.499372 0.509946 0.528907 0.570791 0.579697 0.608990 0.655512 0.670762 0.738791 0.768439 0.776865 0.777993 0.792366 0.802979 0.843280 0.860114 0.886000 0.911556 0.917336 0.944374 0.962255 0.985913 1.019094 1.039672 1.065690 1.080742 1.112110 1.127912 1.146281 1.178756 1.219816 1.269314 1.276962 1.362100 1.374952 1.484282 1.632934 1.678470 22.336814 22.409431 22.500309 22.580314 22.610886 22.633458 22.660834 31.422166 31.485425 41.525809 41.535211</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="134">29.117284 29.117764 22.043632 22.045280 15.959662 15.956801 15.957856 15.960173 15.957152 15.957168 15.957117 2.234965 2.630496 2.283784 2.072394 1.413202 1.629867 1.349882 1.527235 1.653595 1.658264 1.356765 1.440362 1.600628 1.275783 1.174058 1.316253 1.127105 1.488943 2.135101 2.136960 1.389728 1.430479 1.193001 1.157294 1.264782 1.306750 1.233939 2.151407 2.334869 1.950938 2.424305 2.208210 2.329875 1.409936 1.368730 1.057433 1.387076 1.326232 1.286941 1.361337 1.211596 1.221324 1.105535 1.307893 1.617890 1.314100 1.381067 1.540977 1.310379 1.410978 1.861576 1.725704 1.520038 1.637749 1.674434 1.301812 1.447445 1.269965 1.717431 1.758504 1.400265 2.017972 1.792441 1.637669 1.962863 1.819691 2.005512 2.591386 1.824399 2.677986 1.747198 2.243179 2.967195 2.449230 3.132663 1.961579 2.116071 2.084687 1.952163 2.488515 2.200831 2.289283 2.449238 2.463758 2.497294 2.651026 2.623688 2.967680 2.864331 2.850653 2.797865 2.991634 2.845110 3.118804 2.939651 2.839857 2.921879 2.693934 2.754573 2.791627 2.596821 2.678354 2.656399 2.673854 2.833376 2.663301 3.044454 3.040974 3.259041 3.684203 5.110954 5.146542 57.399676 57.410066 57.411296 57.398505 57.396825 57.391964 57.372315 80.072931 80.076954 105.846671 105.843450</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.307460448371D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT902.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-24T18:20:50.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O N N C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.195949 -0.223625 -0.391171 -0.362760 -0.437827 -0.193821 -0.041275 0.140703 -0.732290 -0.731370 0.155131 0.229587 0.241739 0.287159 0.230352 0.337969 0.212158 0.229360 0.225672 0.190873 0.230092 0.241632 0.357662</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="37">-10.03007 -9.97288 -9.92256 -9.91548 -9.90197 -9.89555 -0.99293 -0.96756 -0.90452 -0.83682 -0.75116 -0.69694 -0.63067 -0.62205 -0.60319 -0.57050 -0.51764 -0.48375 -0.46794 -0.45261 -0.43128 -0.40184 -0.39775 -0.39305 -0.37988 -0.36824 -0.36324 -0.35561 -0.34979 -0.33239 -0.30404 -0.30117 -0.29790 -0.25505 -0.24543 -0.23304 -0.22241</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="92">-0.06267 0.00096 0.03703 0.06680 0.07383 0.07592 0.08429 0.10490 0.11413 0.11863 0.13254 0.13764 0.14516 0.15016 0.15971 0.16871 0.17164 0.18510 0.19315 0.20734 0.20866 0.22251 0.24274 0.25059 0.25591 0.27370 0.28756 0.30041 0.31081 0.31692 0.32654 0.33958 0.35261 0.35697 0.35793 0.36814 0.38894 0.41255 0.42793 0.43703 0.45881 0.47415 0.47818 0.49937 0.50995 0.52891 0.57079 0.57970 0.60899 0.65551 0.67076 0.73879 0.76844 0.77686 0.77799 0.79237 0.80298 0.84328 0.86011 0.88600 0.91156 0.91734 0.94437 0.96226 0.98591 1.01909 1.03967 1.06569 1.08074 1.11211 1.12791 1.14628 1.17876 1.21982 1.26931 1.27696 1.36210 1.37495 1.48428 1.63293 1.67847 22.33681 22.40943 22.50031 22.58031 22.61089 22.63346 22.66083 31.42217 31.48543 41.52581 41.53521</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="134">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="134">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="134">-18.76518 -18.75307 -14.05676 -14.04241 -10.04724 -10.03007 -9.97288 -9.92256 -9.91548 -9.90197 -9.89555 -0.99293 -0.96756 -0.90452 -0.83682 -0.75116 -0.69694 -0.63067 -0.62205 -0.60319 -0.57050 -0.51764 -0.48375 -0.46794 -0.45261 -0.43128 -0.40184 -0.39775 -0.39305 -0.37988 -0.36824 -0.36324 -0.35561 -0.34979 -0.33239 -0.30404 -0.30117 -0.29790 -0.25505 -0.24543 -0.23304 -0.22241 -0.06267 0.00096 0.03703 0.06680 0.07383 0.07592 0.08429 0.10490 0.11413 0.11863 0.13254 0.13764 0.14516 0.15016 0.15971 0.16871 0.17164 0.18510 0.19315 0.20734 0.20866 0.22251 0.24274 0.25059 0.25591 0.27370 0.28756 0.30041 0.31081 0.31692 0.32654 0.33958 0.35261 0.35697 0.35793 0.36814 0.38894 0.41255 0.42793 0.43703 0.45881 0.47415 0.47818 0.49937 0.50995 0.52891 0.57079 0.57970 0.60899 0.65551 0.67076 0.73879 0.76844 0.77686 0.77799 0.79237 0.80298 0.84328 0.86011 0.88600 0.91156 0.91734 0.94437 0.96226 0.98591 1.01909 1.03967 1.06569 1.08074 1.11211 1.12791 1.14628 1.17876 1.21982 1.26931 1.27696 1.36210 1.37495 1.48428 1.63293 1.67847 22.33681 22.40943 22.50031 22.58031 22.61089 22.63346 22.66083 31.42217 31.48543 41.52581 41.53521</array>
                        <matrix cols="134"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  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="134">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="134">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="134">1.13254 0.85915 0.97794 0.85046 1.30725 1.04023 1.02585 0.44434 0.20685 0.36841 1.13253 0.85918 0.97677 0.84260 1.16093 1.15534 1.06381 0.33313 0.32563 0.38660 1.15910 0.83125 0.81853 0.71570 0.95424 0.97405 1.20050 0.11977 0.15940 0.46946 1.15918 0.83109 0.83218 0.71022 0.99892 0.97277 1.14847 0.17025 0.10493 0.47307 1.17431 0.81418 0.72526 0.64305 0.85233 0.93150 0.87418 0.04040 0.20036 0.14558 1.17434 0.81408 0.73533 0.58896 0.89722 0.76329 0.94376 0.04751 -0.01027 0.19553 1.17436 0.81419 0.72478 0.55804 0.86243 0.84997 0.88850 0.07069 0.01010 0.08479 1.17456 0.81406 0.79221 0.23967 0.86602 0.88251 0.72892 0.11898 0.07180 0.15627 1.17426 0.81434 0.72487 0.69462 0.90891 0.91323 0.88135 0.21287 0.21987 0.16105 1.17426 0.81435 0.72421 0.70126 0.92067 0.87011 0.91184 0.24485 0.13412 0.22263 1.17449 0.81447 0.79385 0.11348 0.86802 0.84581 0.78181 0.13232 0.13261 0.15628 0.51139 0.26877 0.50881 0.25140 0.50995 0.23101 0.51621 0.27167 0.48835 0.16632 0.51185 0.28381 0.51067 0.26206 0.51035 0.27046 0.51297 0.28741 0.51015 0.26422 0.51090 0.26909 0.48231 0.16665</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O N N C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.213024 -0.236518 -0.402015 -0.401096 -0.401155 -0.149747 -0.037839 0.155006 -0.705368 -0.718309 0.186865 0.219835 0.239784 0.259043 0.212118 0.345332 0.204345 0.227270 0.219185 0.199612 0.225624 0.220009 0.351044</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">1.43129481e+00 -3.03471119e-01 6.75223716e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.6380 -0.7713 0.0172</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7189</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-67.4509 -79.2540 -65.3684</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.4441 -0.8433 -1.9788</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.2402 -8.5628 5.3227 -8.4441 -0.8433 -1.9788</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-5.6216 -18.4551 -4.0262 21.4975 37.6406 -1.4854 -7.3341 1.9086 -3.2289 2.9803</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1777.7234 -798.5393 -170.4430 -140.7024 -18.4203 -4.8594 -44.4079 -12.1854 -30.2971 -480.2535 -337.0912 -147.7461 -21.2399 -5.6586 -1.2963</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">-533.2673807</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.958E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.479E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.4089857,-6.3662609,3.9572752,-6.2780123,-0.626993,-1.4712098</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H12N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.4312948 -0.3034711 0.0067522</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.03529881"
                        y3="2.4945966"
                        z3="0.24368269">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000033159 -0.000055653 0.000042544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004916 0.000000435 0.000019003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000074908 -0.000007987 0.000180276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000068672 -0.000071943 -0.000019568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000002704 -0.000067306 -0.000002372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000733 -0.000002799 0.000011218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000055517 -0.000014489 0.000039568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000079417 -0.000009771 -0.000094809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000001787 0.000017945 -0.000006499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000075029 -0.000004877 -0.000002853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000109343 0.000125911 -0.000035125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000012757 0.000033128 -0.000011730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000012934 -0.000012546 0.000029616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000009285 0.000014509 -0.000014725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000006600 0.000024157 -0.000023009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000021531 0.000011925 -0.000107611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000016238 -0.000014913 0.000001707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005930 -0.000010113 0.000001430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000011618 0.000001461 -0.000009684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000020015 -0.000002623 -0.000020259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000044391 0.000031395 -0.000011791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000024755 0.000001101 -0.000003897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000008145 0.000013052 0.000038572</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.89608443"
                        y3="-1.82365973"
                        z3="-0.17779725"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.66150942"
                        y3="-1.05671455"
                        z3="0.1504174"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.28233194"
                        y3="0.48400986"
                        z3="0.02356291"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.15454304"
                        y3="0.5215504"
                        z3="-0.73158302"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.04380418"
                        y3="0.22922924"
                        z3="0.31047685"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.5511896"
                        y3="-0.08595184"
                        z3="-0.41630647"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.12433817"
                        y3="1.24491977"
                        z3="0.19852908"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.20674721"
                        y3="0.57536106"
                        z3="0.82038969"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.52824648"
                        y3="-1.627807"
                        z3="-0.27071837"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.03332339"
                        y3="-0.92892914"
                        z3="-0.01785545"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.79932968"
                        y3="0.16595062"
                        z3="-1.71860906"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.25105178"
                        y3="1.6232592"
                        z3="-0.79502636"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.46416156"
                        y3="0.32266443"
                        z3="1.3324486"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.18592776"
                        y3="0.15384487"
                        z3="-1.29488377"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.21014575"
                        y3="-1.96815729"
                        z3="0.15424415"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.64539755"
                        y3="0.35696466"
                        z3="1.74913606"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.25835281"
                        y3="1.67373903"
                        z3="0.70825251"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.23531632"
                        y3="0.19750683"
                        z3="0.96597055"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.00994326"
                        y3="-1.93779756"
                        z3="0.65888878"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.55651179"
                        y3="-2.02801898"
                        z3="-0.2070947"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.03154268"
                        y3="-2.1122239"
                        z3="-1.13260894"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.22033378"
                        y3="0.86936342"
                        z3="-0.08591586"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.08709999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H12N2O2/c1-4(2)3-5-6(10)9-7(11)8-5/h4-5,8-9H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,5,7,6,8,11,3,4,1,2/E:(1,2)/CRV:6.3,7.3,10.1,11.1/rA:23O1O1NNCCCC3CCC3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s1s4s6;s7;s7;s2s3s4;s5;s5;s6;s7;s3;s9;s9;s9;s10;s10;s10;s4;/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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100892</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Jul-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">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H12N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.0353"
                        y3="2.4946"
                        z3="0.24368"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.89608"
                        y3="-1.82366"
                        z3="-0.1778"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.66151"
                        y3="-1.05672"
                        z3="0.15042"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.28233"
                        y3="0.48401"
                        z3="0.02356"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.15454"
                        y3="0.52155"
                        z3="-0.73158"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.0438"
                        y3="0.22923"
                        z3="0.31048"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.55119"
                        y3="-0.08595"
                        z3="-0.41631"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.12434"
                        y3="1.24492"
                        z3="0.19853"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.20675"
                        y3="0.57536"
                        z3="0.82039"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.52825"
                        y3="-1.62781"
                        z3="-0.27072"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.03332"
                        y3="-0.92893"
                        z3="-0.01786"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.79933"
                        y3="0.16595"
                        z3="-1.71861"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.25105"
                        y3="1.62326"
                        z3="-0.79503"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.46416"
                        y3="0.32266"
                        z3="1.33245"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.18593"
                        y3="0.15385"
                        z3="-1.29488"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.21015"
                        y3="-1.96816"
                        z3="0.15424"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.6454"
                        y3="0.35697"
                        z3="1.74914"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.25835"
                        y3="1.67374"
                        z3="0.70825"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.23532"
                        y3="0.19751"
                        z3="0.96597"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.00994"
                        y3="-1.9378"
                        z3="0.65889"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.55651"
                        y3="-2.02802"
                        z3="-0.2071"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.03154"
                        y3="-2.11222"
                        z3="-1.13261"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.22033"
                        y3="0.86936"
                        z3="-0.08592"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
               </bondArray>
               <formula concise="C 7 H 12 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.08709999999996</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/C7H12N2O2/c1-4(2)3-5-6(10)9-7(11)8-5/h4-5,8-9H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,5,7,6,8,11,3,4,1,2/E:(1,2)/CRV:6.3,7.3,10.1,11.1/rA:23O1O1NNCCCC3CCC3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s1s4s6;s7;s7;s2s3s4;s5;s5;s6;s7;s3;s9;s9;s9;s10;s10;s10;s4;/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-8007.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=000100892-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">000100892</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000286 0.000079 0.045574 0.011810</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.650849e-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">629.5151388225</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">134</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">134</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">42</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.035299"
                                 y3="2.494597"
                                 z3="0.243683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.896084"
                                 y3="-1.82366"
                                 z3="-0.177797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.661509"
                                 y3="-1.056715"
                                 z3="0.150417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.282332"
                                 y3="0.48401"
                                 z3="0.023563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.154543"
                                 y3="0.52155"
                                 z3="-0.731583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.043804"
                                 y3="0.229229"
                                 z3="0.310477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.55119"
                                 y3="-0.085952"
                                 z3="-0.416306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.124338"
                                 y3="1.24492"
                                 z3="0.198529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.206747"
                                 y3="0.575361"
                                 z3="0.82039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.528246"
                                 y3="-1.627807"
                                 z3="-0.270718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.033323"
                                 y3="-0.928929"
                                 z3="-0.017855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.79933"
                                 y3="0.165951"
                                 z3="-1.718609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.251052"
                                 y3="1.623259"
                                 z3="-0.795026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.464162"
                                 y3="0.322664"
                                 z3="1.332449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.185928"
                                 y3="0.153845"
                                 z3="-1.294884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.210146"
                                 y3="-1.968157"
                                 z3="0.154244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.645398"
                                 y3="0.356965"
                                 z3="1.749136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.258353"
                                 y3="1.673739"
                                 z3="0.708253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.235316"
                                 y3="0.197507"
                                 z3="0.965971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.009943"
                                 y3="-1.937798"
                                 z3="0.658889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.556512"
                                 y3="-2.028019"
                                 z3="-0.207095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.031543"
                                 y3="-2.112224"
                                 z3="-1.132609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.220334"
                                 y3="0.869363"
                                 z3="-0.085916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 12 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.08709999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12N2O2/c1-4(2)3-5-6(10)9-7(11)8-5/h4-5,8-9H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,5,7,6,8,11,3,4,1,2/E:(1,2)/CRV:6.3,7.3,10.1,11.1/rA:23O1O1NNCCCC3CCC3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s1s4s6;s7;s7;s2s3s4;s5;s5;s6;s7;s3;s9;s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 4.720965 0.000000 3.572147 2.385216 0.000000 2.376132 2.396368 2.239864 0.000000 3.104749 4.713201 2.562594 3.519057 0.000000 2.510143 3.618799 1.475377 2.357571 1.550833 0.000000 4.467407 5.722701 3.403673 4.886847 1.555340 2.629551 0.000000 1.253658 3.563269 2.348201 1.396620 2.565477 1.552004 3.957114 0.000000 4.691590 6.632965 4.251581 5.547366 2.573530 3.222426 1.548066 4.426434 0.000000 5.473361 5.428660 3.267727 5.261942 2.592140 3.155760 1.548883 4.670559 2.550457 0.000000 3.575610 1.253189 1.387991 1.435311 3.574323 2.400747 4.678369 2.366156 5.515784 4.621719 0.000000 3.555144 4.470877 2.668749 3.554288 1.107631 2.166106 2.197376 2.922343 3.522753 2.881511 3.480697 0.000000 2.658110 5.427795 3.425495 3.801681 1.107746 2.150094 2.180640 2.602455 2.744522 3.532075 4.231404 1.783481 0.000000 2.855011 4.263661 2.137059 3.046710 2.185500 1.108990 2.753325 2.158625 2.801398 3.261123 3.102779 3.073410 2.614745 0.000000 5.066070 6.492248 4.284521 5.634641 2.139869 3.529279 1.110087 4.690322 2.156964 2.157718 5.481221 2.423951 2.480480 3.786739 0.000000 4.539279 2.710239 1.017089 3.213122 2.974173 2.217522 3.390162 3.340894 4.311426 2.791992 2.105609 3.013476 3.991802 2.662840 4.258660 0.000000 4.514797 6.259091 3.935737 5.222668 2.898914 2.975626 2.212282 4.171781 1.106968 2.834229 5.163934 3.933155 3.165511 2.220945 3.098304 4.012979 0.000000 4.396030 7.134002 4.809561 5.708191 2.797621 3.546570 2.204819 4.433022 1.105293 3.520177 5.941628 3.769599 2.508317 3.165838 2.515528 5.059725 1.786909 0.000000 5.794627 7.500012 5.120263 6.591658 3.532401 4.242576 2.197116 5.514701 1.105406 2.788415 6.444580 4.360501 3.746960 3.790986 2.492907 5.011101 1.779498 1.788892 0.000000 5.393702 4.978170 2.858585 4.969147 2.951866 2.946710 2.208693 4.490584 2.788259 1.108558 4.221824 3.397623 3.920575 2.820073 3.094372 2.276924 2.618851 3.821539 3.099373 0.000000 6.460804 6.455898 4.343149 6.360471 3.541870 4.207394 2.196831 5.725995 2.820576 1.105237 5.700006 3.834088 4.358055 4.178341 2.465998 3.784424 3.216383 3.824889 2.605729 1.774808 0.000000 5.702850 5.027568 3.164298 5.165915 2.804767 3.393524 2.211086 4.796033 3.523978 1.106449 4.377899 2.655527 3.831052 3.802877 2.548334 2.588806 3.844238 4.384900 3.820407 1.800099 1.785832 0.000000 2.743064 2.714029 3.211419 1.019966 4.435923 3.349850 5.859375 2.148290 6.497322 6.270262 2.155802 4.395244 4.589607 3.985743 6.558488 4.143722 6.167396 6.576558 7.559403 5.982532 7.371238 6.129245 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H12N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.070751"
                                 y3="2.540232"
                                 z3="0.046563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.991282"
                                 y3="-1.7716"
                                 z3="-0.038137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.743493"
                                 y3="-1.003998"
                                 z3="-0.256046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.345818"
                                 y3="0.53528"
                                 z3="0.027097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.082444"
                                 y3="0.439787"
                                 z3="0.815555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.020017"
                                 y3="0.281795"
                                 z3="-0.263658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.474703"
                                 y3="-0.147977"
                                 z3="0.447821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.176273"
                                 y3="1.294748"
                                 z3="-0.049843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.152689"
                                 y3="0.638687"
                                 z3="-0.700222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.433701"
                                 y3="-1.663288"
                                 z3="0.129717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.115386"
                                 y3="-0.876727"
                                 z3="-0.088028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.711508"
                                 y3="-0.01931"
                                 z3="1.75283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.192306"
                                 y3="1.525963"
                                 z3="1.003316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.413099"
                                 y3="0.483419"
                                 z3="-1.264465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.102421"
                                 y3="-0.017172"
                                 z3="1.353997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.303809"
                                 y3="-1.915478"
                                 z3="-0.35779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.599194"
                                 y3="0.533748"
                                 z3="-1.653118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.217059"
                                 y3="1.716717"
                                 z3="-0.464895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.177931"
                                 y3="0.265206"
                                 z3="-0.877175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.922084"
                                 y3="-1.859739"
                                 z3="-0.833899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.457422"
                                 y3="-2.068175"
                                 z3="0.031685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.921071"
                                 y3="-2.234357"
                                 z3="0.926787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.2800"
                                 y3="0.918996"
                                 z3="0.169914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 12 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.08709999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12N2O2/c1-4(2)3-5-6(10)9-7(11)8-5/h4-5,8-9H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,5,7,6,8,11,3,4,1,2/E:(1,2)/CRV:6.3,7.3,10.1,11.1/rA:23O1O1NNCCCC3CCC3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s1s4s6;s7;s7;s2s3s4;s5;s5;s6;s7;s3;s9;s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7013480 0.7211135 0.5405117</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= 4095 NPrTT= 20770 LenC2= 3893 LenP2D= 13773.</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= 134 RedAO= T EigKep= 2.20D-03 NBF= 134</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23.</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">-532.927190254688</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.678205518606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.248984736082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.130678177305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.452472658699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.253926473773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123248296468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.262413618815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008487145042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.267051111318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004637492504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.267352009288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000300897969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.267383223458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031214171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.267387589353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004365895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.267357036449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000030552904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.267356730425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000306024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.267357198615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000468189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.267357212854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.267357232082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.267357232977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.267357233006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.267357233032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-533.267357233</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.307461148995e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.503464941306e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.099363303508e+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=42214951.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74296 IEndB=       74296 NGot=   939524096 MDV=   898539266</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   898539266 LenY=   898520869</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=   9045 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 939523728 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=42147464.</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= 9045 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 5.37D-15 1.39D-09 XBig12= 1.36D+02 7.18D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 5.37D-15 1.39D-09 XBig12= 4.94D+01 2.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 5.37D-15 1.39D-09 XBig12= 1.98D-01 6.40D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 5.37D-15 1.39D-09 XBig12= 1.18D-04 1.36D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">37 vectors produced by pass 4 Test12= 5.37D-15 1.39D-09 XBig12= 1.52D-08 1.16D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 5.37D-15 1.39D-09 XBig12= 6.08D-13 1.19D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.37D-15 1.39D-09 XBig12= 1.89D-16 2.18D-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 320 with 72 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 92.69 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">113.380 -7.549 100.514 2.024 0.393 64.162</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">179.285 -29.988 191.884 4.529 2.287 104.175</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">PT772.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-25T03:27:53.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="42">-18.76518 -18.75307 -14.05677 -14.04240 -10.04724 -10.03007 -9.97288 -9.92256 -9.91548 -9.90196 -9.89556 -0.99293 -0.96756 -0.90452 -0.83682 -0.75116 -0.69694 -0.63067 -0.62205 -0.60319 -0.57050 -0.51764 -0.48375 -0.46794 -0.45261 -0.43128 -0.40185 -0.39775 -0.39305 -0.37988 -0.36824 -0.36324 -0.35561 -0.34979 -0.33239 -0.30404 -0.30117 -0.29790 -0.25505 -0.24543 -0.23304 -0.22241</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="92">-0.06267 0.00096 0.03703 0.06680 0.07384 0.07591 0.08429 0.10490 0.11413 0.11862 0.13254 0.13763 0.14515 0.15015 0.15970 0.16869 0.17164 0.18510 0.19315 0.20733 0.20866 0.22250 0.24274 0.25057 0.25590 0.27369 0.28754 0.30041 0.31080 0.31691 0.32655 0.33957 0.35261 0.35697 0.35795 0.36814 0.38894 0.41255 0.42793 0.43703 0.45881 0.47416 0.47819 0.49937 0.50996 0.52891 0.57080 0.57970 0.60899 0.65551 0.67076 0.73879 0.76845 0.77686 0.77800 0.79237 0.80298 0.84328 0.86012 0.88599 0.91156 0.91735 0.94438 0.96224 0.98592 1.01910 1.03967 1.06569 1.08073 1.11211 1.12791 1.14628 1.17875 1.21983 1.26933 1.27696 1.36211 1.37495 1.48428 1.63294 1.67847 22.33681 22.40944 22.50031 22.58032 22.61089 22.63346 22.66084 31.42217 31.48543 41.52581 41.53521</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O N N C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">-0.213006 -0.236525 -0.402004 -0.401112 -0.401555 -0.149586 -0.037305 0.155026 -0.705546 -0.718478 0.186859 0.219851 0.239832 0.259013 0.212033 0.345335 0.204359 0.227300 0.219202 0.199617 0.225633 0.220015 0.351044</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O O N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.213006 -0.236525 -0.056668 -0.050068 0.058127 0.109427 0.174728 0.155026 -0.054686 -0.073214 0.186859</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">-1.42729739e+00 -3.20772163e-01 -2.66234255e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.13380459e+02 -7.54919019e+00 1.00514006e+02 2.02416847e+00 3.92667617e-01 6.41617308e+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">-25.4772 -9.5910 -7.1792 -0.0005 -0.0004 0.0007 30.4264 68.8009 103.9077</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="63">27.7751 68.7616 103.7316 156.2106 162.1793 197.2128 211.9128 276.7582 324.6641 361.9718 374.5325 420.5559 475.3978 500.0728 573.8133 603.7694 615.6977 661.6643 693.2556 722.4084 795.8592 848.4585 889.7697 918.2070 952.5824 960.9956 964.3250 1009.3293 1052.7518 1121.4238 1129.8957 1177.6730 1193.9174 1216.1698 1231.2651 1291.0250 1307.2063 1314.5483 1328.5656 1343.2531 1352.6921 1364.9068 1377.8915 1396.8824 1453.1468 1466.7483 1477.4814 1486.2723 1493.7498 1681.9536 1723.3530 2959.5455 2968.4864 2974.0335 2982.9707 2989.1831 3046.2812 3050.8210 3064.1171 3071.5802 3078.1725 3593.1449 3620.5869</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">3.3300 3.8863 3.3471 4.1083 5.7318 1.4120 2.3798 1.0508 3.0171 2.6231 4.0310 2.5140 1.3826 2.0463 2.7541 8.9780 2.8137 1.5860 4.9499 6.8174 3.1380 2.3899 2.2665 1.2967 1.6302 3.2820 1.9611 2.1987 1.8454 1.8550 1.8580 2.5923 1.9251 1.7948 1.3013 1.7815 1.6457 1.5257 2.4376 1.5920 1.4306 1.6878 1.2385 1.2196 1.0816 1.0465 1.0534 1.0494 1.0556 8.4168 9.5612 1.0404 1.0723 1.0387 1.0780 1.0701 1.1023 1.0979 1.0979 1.0992 1.0997 1.0803 1.0800</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0015 0.0108 0.0212 0.0591 0.0888 0.0324 0.0630 0.0474 0.1874 0.2025 0.3332 0.2620 0.1841 0.3015 0.5343 1.9283 0.6284 0.4091 1.4016 2.0962 1.1710 1.0136 1.0572 0.6441 0.8716 1.7858 1.0745 1.3197 1.2050 1.3744 1.3975 2.1182 1.6167 1.5641 1.1624 1.7494 1.6569 1.5534 2.5350 1.6924 1.5423 1.8526 1.3854 1.4021 1.3457 1.3265 1.3548 1.3658 1.3878 14.0290 16.7306 5.3688 5.5672 5.4129 5.6513 5.6334 6.0268 6.0209 6.0734 6.1101 6.1390 8.2174 8.3410</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">0.3177 0.1212 0.2012 4.3383 0.7972 0.5296 1.4111 0.7423 3.3181 4.9680 11.2919 5.1068 62.7438 21.6956 17.7037 13.8121 47.6299 90.3242 12.3298 67.3732 1.0716 7.2064 6.6394 0.0956 3.2098 14.5344 0.5150 3.8582 28.2553 6.5911 9.9854 58.7646 7.0180 108.7212 7.1774 51.4944 14.9762 10.2138 101.4204 49.2020 0.7186 20.1927 17.3786 17.1398 7.0683 2.1430 4.4087 24.9494 15.3738 563.7776 385.7721 24.6076 11.5894 23.7963 7.4835 30.6181 11.1668 41.2741 71.4879 41.0611 42.2020 72.8750 47.3652</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4347">0.07 0.03 0.15 -0.07 -0.03 -0.09 -0.04 0.06 -0.08 0.01 -0.02 0.04 -0.01 0.07 -0.05 0.00 0.08 -0.03 0.00 0.01 -0.02 0.03 0.03 0.06 0.04 -0.17 -0.17 0.00 -0.04 0.23 -0.04 0.00 -0.05 -0.01 0.12 -0.03 -0.05 0.07 -0.09 0.04 0.15 -0.03 -0.03 0.16 -0.06 -0.07 0.08 -0.14 0.04 -0.37 -0.15 0.09 -0.12 -0.37 0.03 -0.16 -0.10 -0.04 -0.21 0.25 -0.01 -0.06 0.33 0.02 0.10 0.31 0.02 -0.06 0.09 0.11 0.04 -0.05 -0.13 -0.07 0.14 -0.05 0.07 -0.17 -0.01 -0.03 0.10 0.03 0.06 -0.06 0.00 0.10 -0.11 0.06 -0.07 0.03 0.04 0.04 -0.02 -0.13 -0.07 0.14 0.17 -0.04 -0.07 -0.07 -0.01 0.03 0.12 0.11 -0.07 -0.04 0.05 -0.09 -0.01 0.17 -0.09 0.13 -0.19 0.10 -0.09 0.09 -0.19 -0.17 0.11 0.10 -0.29 -0.10 0.25 -0.08 -0.21 0.17 0.05 0.07 -0.15 0.20 -0.14 0.05 0.34 -0.04 -0.17 0.00 -0.08 0.20 0.07 0.01 0.02 -0.05 -0.04 -0.11 -0.06 0.00 0.24 0.02 -0.02 -0.12 -0.08 0.13 0.03 -0.02 0.03 0.12 -0.01 -0.01 -0.03 0.02 0.01 0.02 -0.06 -0.06 -0.04 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