<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000298090</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.70848"
                        y3="-0.28158"
                        z3="0.96791"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.81712"
                        y3="1.84389"
                        z3="1.23015"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.03485"
                        y3="0.14508"
                        z3="0.71112"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.09697"
                        y3="-0.74599"
                        z3="-1.15613"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.29884"
                        y3="-0.98148"
                        z3="-0.28498"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.89872"
                        y3="1.01374"
                        z3="0.98035"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.03764"
                        y3="-0.1844"
                        z3="-0.07675"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.93048"
                        y3="-1.1054"
                        z3="-0.56592"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.38965"
                        y3="-0.30059"
                        z3="-0.38811"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.47052"
                        y3="0.9525"
                        z3="0.73662"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.38417"
                        y3="-0.34772"
                        z3="0.51792"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.53333"
                        y3="-2.27116"
                        z3="-1.40182"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.84122"
                        y3="0.08951"
                        z3="0.50196"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.20984"
                        y3="-0.26262"
                        z3="1.99158"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.77377"
                        y3="-0.47995"
                        z3="-0.01652"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.12178"
                        y3="-0.33313"
                        z3="0.58465"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.51811"
                        y3="0.96921"
                        z3="-0.07773"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.6181"
                        y3="-0.35721"
                        z3="-1.4624"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.96866"
                        y3="-1.66873"
                        z3="-0.64586"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.33359"
                        y3="-3.00249"
                        z3="-1.58014"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.69486"
                        y3="-2.82594"
                        z3="-0.94061"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.17131"
                        y3="-1.94199"
                        z3="-2.39328"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.2545"
                        y3="1.80045"
                        z3="1.54497"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.40386"
                        y3="-0.91676"
                        z3="2.34836"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.12404"
                        y3="-0.52175"
                        z3="2.54602"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.94185"
                        y3="0.77244"
                        z3="2.28225"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.59472"
                        y3="-0.48387"
                        z3="1.57211"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.27888"
                        y3="-1.20947"
                        z3="-0.06898"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.60246"
                        y3="1.03375"
                        z3="-0.22301"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.04424"
                        y3="1.0726"
                        z3="-1.06576"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.20653"
                        y3="1.83598"
                        z3="0.52033"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <formula concise="C11H14N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.12869999999987</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/C11H14N2O4/c1-4-17-10(15)6(2)5-8-7(3)12-11(16)13-9(8)14/h5,12-13H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,12,16,9,11,8,7,10,15,13,5,6,2,4,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:31OO1O1O1NNC3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s2s6s7;s9;s8;s3s5s6;s11;s1s4s11;s1;s16;s9;s5;s12;s12;s12;s6;s14;s14;s14;s16;s16;s17;s17;s17;/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-8034.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=000298090.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000298090</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 9 9 11 11 12 12 12 14 14 14 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">15 16 10 13 15 8 13 19 10 13 23 8 9 10 12 11 18 14 15 20 21 22 24 25 26 17 27 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.3719 1.4652 1.2104 1.2131 1.2141 1.4024 1.4354 1.0253 1.4501 1.404 1.0316 1.3728 1.4655 1.4634 1.4884 1.3462 1.0998 1.4864 1.4947 1.0987 1.1061 1.1056 1.0976 1.1001 1.108 1.5139 1.1052 1.1045 1.0959 1.1007 1.0982</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">15 8 8 13 10 10 13 8 8 9 5 5 7 7 7 11 2 2 6 9 9 14 8 8 8 20 20 21 3 3 5 11 11 11 24 24 25 1 1 4 1 1 1 17 17 27 16 16 16 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">16 13 19 19 13 23 23 9 10 10 7 12 12 11 18 18 6 7 7 14 15 15 20 21 22 21 22 22 5 6 6 24 25 26 25 26 26 4 11 11 17 27 28 27 28 28 29 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">117.6706 122.9862 120.5113 116.5022 125.1733 117.6346 117.191 120.2997 121.7941 117.8904 120.2596 116.2355 123.5047 125.4015 114.452 120.1452 115.5959 129.7239 114.6801 125.3551 116.6969 117.9436 114.7173 111.1561 110.965 106.6156 106.9263 105.9637 120.0326 124.8621 115.1053 111.9787 112.8747 109.9952 107.8184 107.0885 106.7873 121.5916 111.3495 127.0504 109.6756 100.5935 108.6573 113.342 112.7301 111.0796 111.573 111.1526 111.495 107.5452 107.8441 107.0111</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="62">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">16 16 15 15 15 13 13 19 19 8 8 19 19 13 13 23 23 10 10 23 23 9 9 10 10 8 8 10 10 8 8 9 9 5 5 5 7 7 7 7 7 18 18 9 9 9 15 15 15 9 9 14 14 1 1 1 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">15 15 16 16 16 8 8 8 8 13 13 13 13 10 10 10 10 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">4 11 17 27 28 7 12 7 12 3 6 3 6 2 7 2 7 3 5 3 5 5 12 5 12 11 18 11 18 2 6 2 6 20 21 22 20 21 22 14 15 14 15 24 25 26 24 25 26 1 4 1 4 29 30 31 29 30 31 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">3.0895 -177.8984 78.4088 -161.9241 -45.2223 0.405 -179.7357 -179.8061 0.0532 179.9474 -0.1655 0.1506 -179.9622 179.8165 -0.0561 0.1954 -179.6773 179.8776 -0.0033 -0.4997 179.6194 -178.9883 1.1631 -0.4672 179.6841 -125.086 54.5055 56.3362 -124.0722 -179.5578 0.2929 -1.0025 178.8482 -9.2404 -130.2832 112.0653 170.6139 49.5711 -68.0804 -1.303 179.4807 179.127 -0.0893 46.6255 168.5246 -72.3255 -134.167 -12.268 106.882 169.3191 -11.7352 -9.9574 168.9883 170.3042 -69.6582 49.6505 58.7766 178.8142 -61.8771 -68.4878 51.5499 170.8586</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">155</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8515 NPrTT= 43764 LenC2= 7476 LenP2D= 24505.</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= 198 RedAO= T EigKep= 1.10D-03 NBF= 198</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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 16 out of a maximum of 155</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="87">0.00091 0.00516 0.00709 0.00727 0.00882 0.00907 0.01294 0.01367 0.01437 0.01458 0.01545 0.01610 0.01749 0.01999 0.02071 0.02332 0.03692 0.04441 0.04615 0.05150 0.05544 0.05668 0.05839 0.06279 0.07164 0.07262 0.07329 0.07402 0.11592 0.13724 0.15160 0.15450 0.15942 0.15977 0.15998 0.16000 0.16004 0.16006 0.16022 0.16030 0.16092 0.16222 0.22171 0.22327 0.22976 0.23446 0.24373 0.24681 0.24785 0.24956 0.25002 0.25028 0.25249 0.26181 0.28455 0.30772 0.31668 0.32714 0.33014 0.33040 0.33121 0.33165 0.33213 0.33468 0.33585 0.33721 0.33739 0.33838 0.33935 0.33994 0.34127 0.34398 0.35016 0.35122 0.37271 0.39318 0.42595 0.43041 0.43551 0.43654 0.44263 0.48913 0.50444 0.57315 0.78790 0.97025 0.98335</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.92761063D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00058067 0.00000024</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000022 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="145">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="145">2.64318 2.82374 2.38652 2.37948 2.38308 2.63153 2.66773 1.93175 2.70672 2.63732 1.93690 2.63989 2.77565 2.79779 2.85698 2.59698 2.07900 2.85499 2.83618 2.08547 2.08396 2.08933 2.08300 2.08190 2.08710 2.89416 2.08231 2.08675 2.09004 2.08380 2.08555 2.03006 2.18454 2.09784 2.00066 2.23287 2.01964 2.02940 2.08535 2.07220 2.12134 2.10721 2.02472 2.15121 2.24485 2.02844 2.00988 2.07047 2.21062 2.00160 2.20215 2.00026 2.08025 1.95360 1.93352 1.93302 1.89142 1.88311 1.86610 2.13866 2.17985 1.96465 1.93912 1.92934 1.93115 1.91001 1.86627 1.88614 2.13642 1.94838 2.19836 1.93231 1.80678 1.89487 1.95629 1.94176 1.92662 1.91477 1.93308 1.93492 1.88882 1.88934 1.90177 0.03379 -3.11462 1.48208 -2.70163 -0.65425 0.00710 3.13968 -3.11560 0.01698 -3.12610 0.02170 -0.00247 -3.13786 3.04448 -0.06551 -0.04033 3.13287 -3.12409 0.01112 -0.03956 3.09566 -3.10941 0.04187 -0.06563 3.08565 -2.49765 0.63859 0.74459 -2.40235 -3.01767 0.08934 0.02401 3.13102 -0.10995 -2.22317 1.99231 3.02238 0.90916 -1.15854 0.08511 -3.09169 -3.05118 0.05521 0.42058 2.54469 -1.64970 -2.68434 -0.56024 1.52856 -3.13234 0.00214 -0.02330 3.11118 3.05066 -1.14853 0.96485 1.04288 3.12688 -1.04292 -1.12380 0.96020 3.07359</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="145">-0.00002 0.00004 0.00001 -0.00004 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00003 -0.00003 0.00002 0.00001 0.00004 -0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="145">0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00004 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00002 0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00004 0.00001 0.00006 0.00009 -0.00003 -0.00008 0.00004 -0.00004 0.00000 0.00003 0.00002 0.00002 -0.00003 0.00001 -0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00007 0.00019 0.00018 0.00015 -0.00002 -0.00006 -0.00006 -0.00010 0.00002 -0.00004 0.00006 0.00000 -0.00022 -0.00014 -0.00010 -0.00002 0.00006 0.00013 -0.00006 0.00001 -0.00009 -0.00005 0.00001 0.00005 -0.00036 -0.00039 -0.00046 -0.00050 0.00015 0.00006 0.00025 0.00016 0.00013 0.00015 0.00014 0.00010 0.00012 0.00010 -0.00005 0.00001 -0.00001 0.00005 -0.00090 -0.00082 -0.00087 -0.00096 -0.00087 -0.00093 0.00003 0.00005 0.00008 0.00011 0.00008 0.00007 0.00008 0.00005 0.00004 0.00006 0.00013 0.00012 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="145">-0.00007 0.00010 0.00003 -0.00006 -0.00001 0.00007 -0.00004 -0.00001 -0.00008 0.00008 -0.00001 -0.00002 0.00003 0.00005 -0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00002 -0.00003 0.00001 0.00001 0.00010 -0.00010 0.00004 0.00001 -0.00004 -0.00003 -0.00005 0.00008 0.00003 -0.00003 0.00001 0.00010 -0.00012 0.00001 0.00000 0.00006 -0.00005 0.00003 0.00003 0.00003 -0.00002 -0.00005 -0.00002 0.00006 -0.00004 -0.00002 0.00002 -0.00002 0.00006 0.00009 -0.00013 -0.00004 0.00014 -0.00008 -0.00006 0.00003 -0.00007 -0.00003 0.00001 0.00003 0.00003 0.00004 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00010 -0.00063 -0.00065 -0.00066 -0.00008 0.00004 0.00010 0.00022 0.00026 0.00017 0.00008 -0.00001 0.00008 0.00020 -0.00012 0.00001 -0.00033 -0.00023 -0.00013 -0.00003 0.00000 -0.00013 0.00004 -0.00009 0.00010 0.00062 0.00005 0.00058 0.00005 -0.00008 0.00009 -0.00004 -0.00063 -0.00064 -0.00066 -0.00051 -0.00052 -0.00053 0.00000 0.00055 -0.00052 0.00003 -0.00016 -0.00004 -0.00006 -0.00074 -0.00062 -0.00064 0.00026 0.00039 0.00077 0.00090 -0.00021 -0.00018 -0.00021 -0.00015 -0.00011 -0.00014 -0.00021 -0.00018 -0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="145">-0.00005 0.00010 0.00001 -0.00006 0.00001 0.00005 -0.00003 0.00000 -0.00005 0.00008 -0.00001 -0.00001 0.00001 0.00008 -0.00004 -0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00005 -0.00005 -0.00001 0.00004 0.00007 -0.00010 0.00005 0.00002 -0.00006 -0.00004 -0.00006 0.00010 0.00001 0.00001 -0.00002 0.00013 -0.00011 -0.00002 -0.00001 0.00007 -0.00004 0.00000 0.00005 0.00005 -0.00004 -0.00004 -0.00003 0.00007 -0.00002 -0.00005 -0.00001 -0.00002 0.00012 0.00018 -0.00016 -0.00012 0.00018 -0.00012 -0.00006 0.00006 -0.00005 -0.00001 -0.00003 0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00017 -0.00044 -0.00047 -0.00051 -0.00010 -0.00002 0.00004 0.00013 0.00028 0.00012 0.00014 -0.00002 -0.00014 0.00006 -0.00022 -0.00002 -0.00027 -0.00010 -0.00018 -0.00002 -0.00009 -0.00018 0.00005 -0.00004 -0.00026 0.00023 -0.00041 0.00008 0.00019 -0.00003 0.00034 0.00012 -0.00050 -0.00049 -0.00052 -0.00041 -0.00040 -0.00043 -0.00005 0.00056 -0.00053 0.00007 -0.00106 -0.00086 -0.00094 -0.00170 -0.00150 -0.00157 0.00028 0.00044 0.00085 0.00101 -0.00014 -0.00011 -0.00013 -0.00009 -0.00007 -0.00008 -0.00008 -0.00006 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="145">2.64313 2.82384 2.38653 2.37942 2.38309 2.63158 2.66769 1.93174 2.70667 2.63740 1.93690 2.63988 2.77566 2.79787 2.85694 2.59696 2.07899 2.85496 2.83621 2.08548 2.08396 2.08934 2.08297 2.08188 2.08711 2.89413 2.08230 2.08675 2.09005 2.08380 2.08557 2.03009 2.18459 2.09780 2.00066 2.23291 2.01971 2.02929 2.08540 2.07222 2.12128 2.10718 2.02466 2.15131 2.24486 2.02845 2.00986 2.07060 2.21051 2.00157 2.20214 2.00033 2.08021 1.95359 1.93357 1.93307 1.89139 1.88307 1.86608 2.13874 2.17983 1.96460 1.93910 1.92932 1.93128 1.91018 1.86611 1.88603 2.13660 1.94825 2.19831 1.93237 1.80673 1.89486 1.95626 1.94179 1.92661 1.91479 1.93309 1.93489 1.88882 1.88934 1.90177 0.03380 -3.11446 1.48164 -2.70210 -0.65476 0.00699 3.13966 -3.11556 0.01711 -3.12581 0.02183 -0.00233 -3.13787 3.04433 -0.06545 -0.04055 3.13285 -3.12436 0.01102 -0.03974 3.09564 -3.10950 0.04168 -0.06558 3.08561 -2.49791 0.63882 0.74419 -2.40227 -3.01747 0.08932 0.02435 3.13114 -0.11045 -2.22366 1.99180 3.02197 0.90876 -1.15897 0.08506 -3.09113 -3.05171 0.05528 0.41952 2.54383 -1.65063 -2.68604 -0.56173 1.52699 -3.13205 0.00259 -0.02245 3.11219 3.05052 -1.14864 0.96473 1.04279 3.12681 -1.04301 -1.12388 0.96014 3.07351</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">0.000045 0.000013 0.002502 0.000581</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">-8.384130e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 9 9 11 11 12 12 12 14 14 14 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">15 16 10 13 15 8 13 19 10 13 23 8 9 10 12 11 18 14 15 20 21 22 24 25 26 17 27 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.3987 1.4943 1.2629 1.2592 1.2611 1.3925 1.4117 1.0222 1.4323 1.3956 1.025 1.397 1.4688 1.4805 1.5118 1.3743 1.1002 1.5108 1.5008 1.1036 1.1028 1.1056 1.1023 1.1017 1.1044 1.5315 1.1019 1.1043 1.106 1.1027 1.1036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">15 8 8 13 10 10 13 8 8 9 5 5 7 7 7 11 2 2 6 9 9 14 8 8 8 20 20 21 3 3 5 11 11 11 24 24 25 1 1 4 1 1 1 17 17 27 16 16 16 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">16 13 19 19 13 23 23 9 10 10 7 12 12 11 18 18 6 7 7 14 15 15 20 21 22 21 22 22 5 6 6 24 25 26 25 26 26 4 11 11 17 27 28 27 28 28 29 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">116.314 125.1649 120.1976 114.6296 127.9343 115.7167 116.2758 119.482 118.7285 121.5439 120.7345 116.0079 123.2554 128.6202 116.2213 115.1578 118.629 126.6595 114.6831 126.1739 114.6065 119.1898 111.9327 110.7826 110.7538 108.3706 107.8941 106.9198 122.5364 124.8965 112.5661 111.1031 110.5428 110.647 109.4353 106.9293 108.0681 122.408 111.6337 125.957 110.7134 103.5212 108.5679 112.0872 111.2545 110.3875 109.7084 110.7573 110.8629 108.2214 108.2514 108.9632</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">16 16 15 15 15 13 13 19 19 8 8 19 19 13 13 23 23 10 10 23 23 9 9 10 10 8 8 10 10 8 8 9 9 5 5 5 7 7 7 7 7 18 18 9 9 9 15 15 15 9 9 14 14 1 1 1 27 27 27 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">15 15 16 16 16 8 8 8 8 13 13 13 13 10 10 10 10 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">4 11 17 27 28 7 12 7 12 3 6 3 6 2 7 2 7 3 5 3 5 5 12 5 12 11 18 11 18 2 6 2 6 20 21 22 20 21 22 14 15 14 15 24 25 26 24 25 26 1 4 1 4 29 30 31 29 30 31 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">1.9357 -178.4549 84.9169 -154.7921 -37.4857 0.4066 179.8905 -178.5107 0.9731 -179.1121 1.2434 -0.1414 -179.786 174.4356 -3.7535 -2.3109 179.5001 -178.9974 0.6373 -2.2665 177.3682 -178.156 2.3988 -3.7601 176.7946 -143.1048 36.5886 42.6621 -137.6445 -172.8996 5.1189 1.3758 179.3942 -6.2998 -127.3785 114.1512 173.1697 52.091 -66.3793 4.8766 -177.1406 -174.8195 3.1633 24.0977 145.7999 -94.5206 -153.8016 -32.0993 87.5801 -179.4698 0.1228 -1.3349 178.2577 174.7899 -65.8057 55.2821 59.7528 179.1572 -59.755 -64.3888 55.0156</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.708483"
                                 y3="-0.281584"
                                 z3="0.967909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.81712"
                                 y3="1.843886"
                                 z3="1.230153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.034854"
                                 y3="0.145078"
                                 z3="0.711122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.096967"
                                 y3="-0.745989"
                                 z3="-1.156133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.298841"
                                 y3="-0.981477"
                                 z3="-0.284981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.898723"
                                 y3="1.013737"
                                 z3="0.980346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.037645"
                                 y3="-0.184404"
                                 z3="-0.07675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.930481"
                                 y3="-1.105399"
                                 z3="-0.565915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.389652"
                                 y3="-0.300592"
                                 z3="-0.388111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.470517"
                                 y3="0.952495"
                                 z3="0.736623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.384165"
                                 y3="-0.347718"
                                 z3="0.517923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.533327"
                                 y3="-2.271157"
                                 z3="-1.401823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.841221"
                                 y3="0.089512"
                                 z3="0.501956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.209843"
                                 y3="-0.262622"
                                 z3="1.99158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.773765"
                                 y3="-0.479947"
                                 z3="-0.016522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.121777"
                                 y3="-0.333132"
                                 z3="0.584645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.518113"
                                 y3="0.969208"
                                 z3="-0.077731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.618096"
                                 y3="-0.357211"
                                 z3="-1.462403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.968662"
                                 y3="-1.668733"
                                 z3="-0.645858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.333591"
                                 y3="-3.002491"
                                 z3="-1.580141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.694857"
                                 y3="-2.825942"
                                 z3="-0.940605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.171305"
                                 y3="-1.941988"
                                 z3="-2.393276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.254496"
                                 y3="1.80045"
                                 z3="1.544972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.403864"
                                 y3="-0.916762"
                                 z3="2.348358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.124044"
                                 y3="-0.521747"
                                 z3="2.546019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.941845"
                                 y3="0.772436"
                                 z3="2.282246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.594717"
                                 y3="-0.483873"
                                 z3="1.572114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.27888"
                                 y3="-1.20947"
                                 z3="-0.068984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.602459"
                                 y3="1.033749"
                                 z3="-0.223005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.044241"
                                 y3="1.072602"
                                 z3="-1.065757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.206527"
                                 y3="1.835984"
                                 z3="0.520329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C11H14N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.12869999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O4/c1-4-17-10(15)6(2)5-8-7(3)12-11(16)13-9(8)14/h5,12-13H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,12,16,9,11,8,7,10,15,13,5,6,2,4,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:31OO1O1O1NNC3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s2s6s7;s9;s8;s3s5s6;s11;s1s4s11;s1;s16;s9;s5;s12;s12;s12;s6;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1804311 0.2072827 0.1869441</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="cc:occupation"
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                            size="198">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="198">1.13233 0.85932 0.94707 0.88424 0.99436 1.24986 1.20070 0.16390 0.46871 0.36963 1.13241 0.85924 0.96945 0.83786 1.25250 1.09280 1.07486 0.37510 0.27140 0.34040 1.13243 0.85926 0.97157 0.82726 1.05989 1.22863 1.12921 0.20465 0.41185 0.38617 1.13243 0.85925 0.97047 0.83429 1.29283 1.03378 1.09076 0.41608 0.36892 0.22975 1.15917 0.83111 0.82753 0.74605 0.98028 1.03254 1.09992 0.11526 0.27549 0.37554 1.15924 0.83103 0.83324 0.73498 0.97438 1.02859 1.09944 0.08055 0.27759 0.39888 1.17417 0.81399 0.74080 0.44067 0.91890 0.88123 0.87181 -0.06897 0.02141 0.14640 1.17445 0.81393 0.76764 0.31533 0.83104 0.89896 0.81434 -0.04288 0.00127 0.10714 1.17433 0.81392 0.74587 0.59424 0.90391 0.76715 0.95667 0.04784 0.22144 0.12893 1.17449 0.81389 0.79161 0.21559 0.82208 0.87889 0.81361 0.06174 0.13484 0.14472 1.17440 0.81388 0.76083 0.39223 0.89263 0.76976 0.92779 -0.01163 0.21036 -0.19299 1.17413 0.81430 0.72344 0.71810 0.94727 0.89181 0.91977 0.22878 0.16575 0.20493 1.17442 0.81438 0.79212 0.13122 0.88104 0.83225 0.80978 0.07082 0.19389 0.16699 1.17412 0.81428 0.71913 0.74294 0.95039 0.94368 0.86623 0.23073 0.23945 0.15530 1.17452 0.81381 0.80306 0.23581 0.90123 0.75085 0.83740 0.08666 0.16093 0.09583 1.17442 0.81418 0.75293 0.59134 0.67849 0.94473 0.96333 0.05825 0.11329 0.16616 1.17419 0.81439 0.72780 0.66993 0.92813 0.87688 0.93065 0.21729 0.13225 0.21597 0.50987 0.23582 0.48536 0.17628 0.51108 0.26142 0.50200 0.22607 0.50345 0.23238 0.47853 0.16277 0.51097 0.27397 0.50770 0.22737 0.49957 0.21395 0.51546 0.26739 0.51105 0.26193 0.51117 0.26717 0.50874 0.23392 0.50989 0.25742</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8236 -3.3234 -1.1212</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6028</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.2537 -95.2982 -99.4694</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.0415 11.2963 1.2830</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.2466 3.7089 -0.4623 8.0415 11.2963 1.2830</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">162.0433 25.8178 -72.0389 -43.4332 3.7255 -31.2710 -33.3203 13.3271 -33.3280 -22.4388</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6170.5559 -686.6823 -643.5525 60.2847 241.7163 -19.7867 -136.4717 0.7457 -148.3678 -1002.4648 -1119.8097 -220.5283 -18.0208 7.5093 -10.0823</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="3.781454"
                                 y3="-0.268123"
                                 z3="0.982386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.941316"
                                 y3="1.781275"
                                 z3="1.367435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.212876"
                                 y3="0.071156"
                                 z3="0.561058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.000103"
                                 y3="-0.696711"
                                 z3="-1.172416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.357372"
                                 y3="-0.991261"
                                 z3="-0.397501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.036077"
                                 y3="0.860144"
                                 z3="0.988787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.081923"
                                 y3="-0.274324"
                                 z3="0.035413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.985949"
                                 y3="-1.135284"
                                 z3="-0.591495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.3565"
                                 y3="-0.425399"
                                 z3="-0.220551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.611172"
                                 y3="0.847556"
                                 z3="0.843641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.404781"
                                 y3="-0.264696"
                                 z3="0.653455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.559847"
                                 y3="-2.269175"
                                 z3="-1.496156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.965359"
                                 y3="-0.003682"
                                 z3="0.407441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.296375"
                                 y3="0.012782"
                                 z3="2.134588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.763162"
                                 y3="-0.432501"
                                 z3="0.037688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.18182"
                                 y3="-0.378376"
                                 z3="0.472842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.660748"
                                 y3="0.96315"
                                 z3="-0.089741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.640796"
                                 y3="-0.709314"
                                 z3="-1.244719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.010472"
                                 y3="-1.639888"
                                 z3="-0.842148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.413429"
                                 y3="-2.90233"
                                 z3="-1.793481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.810927"
                                 y3="-2.907061"
                                 z3="-0.997808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.088772"
                                 y3="-1.87953"
                                 z3="-2.41739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.418985"
                                 y3="1.625911"
                                 z3="1.552292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.330466"
                                 y3="-0.336952"
                                 z3="2.534232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.118125"
                                 y3="-0.477167"
                                 z3="2.680855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.352443"
                                 y3="1.097879"
                                 z3="2.332646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.756325"
                                 y3="-0.683513"
                                 z3="1.362247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.214758"
                                 y3="-1.169791"
                                 z3="-0.296554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.726612"
                                 y3="0.888633"
                                 z3="-0.375429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.081919"
                                 y3="1.239845"
                                 z3="-0.986592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.559888"
                                 y3="1.763644"
                                 z3="0.663274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                        </bondArray>
                        <formula concise="C11H14N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.12869999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O4/c1-4-17-10(15)6(2)5-8-7(3)12-11(16)13-9(8)14/h5,12-13H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,12,16,9,11,8,7,10,15,13,5,6,2,4,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:31OO1O1O1NNC3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s2s6s7;s9;s8;s3s5s6;s11;s1s4s11;s1;s16;s9;s5;s12;s12;s12;s6;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 5.162640 0.000000 9.010583 4.671292 0.000000 2.331817 5.303399 8.428972 0.000000 7.306836 4.079128 2.343173 6.411298 0.000000 6.910265 2.319457 2.354550 6.597732 2.335108 0.000000 4.954719 2.453475 4.178567 4.277873 2.424681 2.452480 0.000000 6.040862 3.665376 3.632758 5.038901 1.392543 2.753505 1.396970 0.000000 3.633470 3.012546 5.645833 2.822816 3.760898 3.824225 1.468810 2.475602 0.000000 5.508576 1.262893 3.695256 5.264324 2.823278 1.432333 1.480525 2.476233 2.573841 0.000000 2.399330 3.193733 6.626817 2.462823 4.930568 4.593357 2.562375 3.715491 1.374265 3.220132 0.000000 6.219074 4.998887 4.801447 4.834314 2.463981 4.259910 2.559989 1.511847 2.949417 3.897601 4.174659 0.000000 7.772619 3.640398 1.259165 7.175925 1.411699 1.395609 2.919907 2.489270 4.387561 2.541077 5.382105 3.813480 0.000000 2.753560 2.953533 6.696996 3.787129 5.392304 4.560814 3.185165 4.418511 2.573335 3.288955 1.510795 5.152440 5.537974 0.000000 1.398711 4.515771 8.009043 1.261071 6.161375 6.017200 3.848339 4.841883 2.420488 4.628489 1.500843 4.941099 6.752304 2.597447 0.000000 1.494260 6.554172 10.404785 2.751018 8.605284 8.326701 6.279861 7.285783 4.875112 6.912680 3.783063 7.273386 9.155084 4.243946 2.458087 0.000000 2.489424 6.810281 10.929541 3.317582 9.232601 8.764051 6.856429 7.945259 5.484544 7.332488 4.491458 8.035105 9.687306 4.989848 3.218708 1.531523 0.000000 3.875355 3.940743 6.175390 2.360448 4.096660 4.579426 2.189912 2.740062 1.100160 3.443320 2.093901 2.709099 4.944109 3.517232 2.495121 4.866254 5.415812 0.000000 8.119407 5.099640 2.518418 7.081442 1.022236 3.248373 3.348324 2.101463 4.575129 3.845244 5.783852 2.613291 2.059290 6.305149 6.936427 9.371170 10.043625 4.760496 0.000000 7.281557 5.839064 4.714061 5.878504 2.547935 4.720691 3.467589 2.179441 4.035072 4.653996 5.246269 1.103581 3.956603 6.139239 6.020826 8.318316 9.112464 3.799836 2.247074 0.000000 5.654655 5.252796 5.538681 4.409091 3.242690 4.805173 2.841177 2.164477 2.850554 4.257755 3.823365 1.102783 4.511627 4.772641 4.468759 6.668588 7.595109 2.645478 3.444858 1.789171 0.000000 6.154203 5.267650 5.448354 4.434853 3.164730 4.785379 2.931377 2.166269 3.004898 4.283016 4.272655 1.105626 4.446710 5.476338 4.791524 7.065920 7.684712 2.394989 3.327934 1.786085 1.774326 0.000000 7.467160 2.489408 2.572518 7.350054 3.264212 1.024966 3.372487 3.778043 4.648132 2.091939 5.258423 5.284044 2.065134 5.017557 6.689546 8.896978 9.250787 5.455123 4.092510 5.719292 5.818316 5.785878 0.000000 3.784480 2.732349 5.898186 4.582099 4.756398 3.892949 2.871039 3.971559 2.756326 2.833922 2.167186 4.852916 4.805041 1.102275 3.487101 5.271307 6.081727 3.809912 5.651665 5.730552 4.514813 5.377020 4.344585 0.000000 2.386454 4.023160 7.650998 3.959013 6.302511 5.587244 4.156901 5.290068 3.394726 4.363245 2.159712 5.846896 6.511634 1.101694 2.721103 3.777738 4.722382 4.200777 7.164019 6.814403 5.293042 6.184086 6.029609 1.799135 0.000000 3.096653 2.580697 6.877216 4.268583 5.831001 4.595822 3.617508 4.968146 3.135458 3.326081 2.163107 5.871815 5.761846 1.104448 3.098229 4.505810 4.944451 4.070618 6.807021 6.870837 5.640180 6.114519 4.863568 1.773081 1.785577 0.000000 2.053523 7.136778 11.024281 3.744522 9.287136 8.934689 6.977791 7.997750 5.632937 7.542754 4.428739 8.013186 9.792087 4.579572 3.282756 1.101910 2.197476 5.741565 10.058048 9.034747 7.324125 7.910213 9.463396 5.561798 3.875281 4.848629 0.000000 2.122040 7.026727 10.536175 2.428093 8.574583 8.593545 6.368694 7.206827 4.915543 7.208541 4.029596 6.967278 9.280623 4.760531 2.581789 1.104262 2.188862 4.693845 9.253298 7.964403 6.310209 6.688510 9.261517 5.706425 4.351302 5.193505 1.811459 0.000000 3.443211 7.914007 12.004026 4.127393 10.257740 9.857585 7.905345 8.947158 6.506073 8.426534 5.541720 8.938298 10.757665 6.046054 4.198213 2.170543 1.106001 6.351870 11.040662 9.996131 8.462218 8.538885 10.353397 7.132943 5.696002 6.021557 2.536260 2.555197 0.000000 2.800366 6.489526 10.475870 2.849340 8.749085 8.363501 6.428853 7.466732 5.068475 6.949900 4.298226 7.529006 9.238124 5.057449 3.036861 2.181414 1.102699 4.856894 9.538621 8.601682 7.205733 7.060815 8.880335 6.120360 5.018204 4.994646 3.109851 2.510009 1.789381 0.000000 2.718958 6.539251 10.905384 3.996949 9.393203 8.649444 6.975757 8.180335 5.713869 7.231587 4.623762 8.462706 9.691193 4.838163 3.610552 2.183449 1.103628 5.826956 10.268501 9.559328 8.072295 8.183391 9.023828 5.938000 4.575762 4.575220 2.552592 3.105709 1.790473 1.795794 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1702536 0.1991085 0.1786390</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= 191 191 191 192 192 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8515 NPrTT= 43764 LenC2= 7418 LenP2D= 24234.</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= 198 RedAO= T EigKep= 1.16D-03 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31.</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">-836.494976694078</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.169510624161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.325466069917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.798279356201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.628768732040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.918122173894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119842817693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.946969746970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028847573076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.958224961441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011255214471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.959160602120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000935640679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.959246408826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085806706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.959257905391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011496565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.959260776056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002870665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.959129079710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000131696345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.959129087460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.959129293625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000206165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.959129432907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000139283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.959129445449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.959129446743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.959129446832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.959129446826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.959129446828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-836.959129447</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.339405836459e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.344848068199e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.479923832758e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=198153351.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138600 IEndB=      138600 NGot=   402653184 MDV=   208440034</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208440034 LenY=   208400389</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=  19701 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">3.24012760e-01 -1.30753424e+00 -4.41116126e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003567663 0.003267891 0.020435467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052964706 0.053766771 0.025440772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.067419602 0.006158644 0.013711645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012226774 -0.014438494 -0.066975570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014965553 0.011589015 0.004779580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001141146 -0.018213530 -0.011786624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010954883 0.007694784 0.005897361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024602214 -0.000890748 0.000879958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013251883 -0.003790117 -0.019366976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.060130655 -0.036885208 -0.013663241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019647039 0.001344511 0.004096234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011163268 -0.011611605 -0.007938417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.050251599 -0.008883570 -0.013166972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000289197 0.005431580 0.019110338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019462177 0.009709451 0.042073159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004287282 -0.005309545 0.008028092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001554590 0.007526628 -0.007768762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006315221 -0.003158364 0.001385630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000293029 0.003901641 0.002984960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005420902 0.000696675 0.001260392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000233074 0.002133549 -0.000106301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000445542 0.000691639 -0.000504683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002903906 -0.004935351 -0.003677520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005773266 -0.002152288 0.000683466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000202682 -0.001288468 -0.002999550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000636496 -0.001708909 -0.000493850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005852106 -0.000168537 -0.004757816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002557269 0.000613636 -0.000545259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006329456 -0.001031803 -0.000011417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000585919 -0.001674657 -0.001776112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000400711 0.001614779 0.004772014</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067419602</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018116525</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">-836.979279618089</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.979285970095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006352006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.979285789800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000180295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.979286004386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000214586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.979286013380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.979286015179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.979286015563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.979286015563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.979286015556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-836.979286016</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">8.331242301324e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.310298417612e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.463100226768e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=198153351.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138600 IEndB=      138600 NGot=   402653184 MDV=   208440034</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208440034 LenY=   208400389</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=  19701 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="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                     <array dataType="xsd:string" dictRef="x:label" size="198">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="198">-18.800951 -18.763066 -18.752697 -18.752070 -14.081930 -14.062337 -10.061284 -10.028066 -10.022696 -10.003267 -9.954041 -9.942378 -9.935961 -9.930377 -9.922651 -9.891267 -9.882171 -1.000405 -0.999903 -0.964857 -0.921353 -0.913354 -0.861654 -0.773882 -0.735369 -0.700809 -0.687262 -0.635532 -0.620546 -0.606537 -0.599760 -0.566173 -0.528220 -0.515004 -0.474204 -0.470062 -0.450457 -0.438108 -0.421273 -0.413609 -0.407352 -0.405313 -0.398258 -0.393642 -0.388347 -0.379079 -0.369419 -0.366284 -0.359143 -0.350459 -0.336730 -0.332557 -0.329791 -0.321443 -0.317611 -0.288852 -0.259737 -0.253762 -0.251636 -0.249572 -0.224636 -0.221339 -0.207726 -0.101404 -0.073633 -0.040208 0.023189 0.028764 0.054415 0.059476 0.064644 0.076650 0.093940 0.099041 0.106009 0.110394 0.113903 0.125298 0.131000 0.143766 0.148686 0.154161 0.161547 0.166643 0.172625 0.176466 0.180664 0.195036 0.197217 0.205574 0.210829 0.216310 0.222690 0.230077 0.237871 0.242650 0.248622 0.257912 0.269623 0.274638 0.279466 0.284264 0.289533 0.292255 0.303378 0.308548 0.309364 0.327284 0.333606 0.341707 0.348004 0.352946 0.364975 0.380822 0.390353 0.397335 0.412912 0.424336 0.437516 0.445783 0.454454 0.471830 0.480378 0.491119 0.500506 0.511591 0.517327 0.530943 0.540335 0.551935 0.575630 0.582943 0.594318 0.635617 0.644022 0.682063 0.711231 0.729436 0.751365 0.758437 0.763627 0.783455 0.792904 0.807929 0.819043 0.825788 0.833740 0.845390 0.852059 0.856538 0.888610 0.903010 0.916747 0.931351 0.943116 0.953393 0.991025 1.007911 1.023166 1.040476 1.059282 1.080273 1.082556 1.092133 1.103019 1.114531 1.128722 1.140205 1.172915 1.181270 1.232902 1.271607 1.277610 1.311854 1.346140 1.386970 1.412951 1.627183 1.676621 1.728133 1.763005 22.289486 22.367950 22.459382 22.494661 22.521932 22.570418 22.588726 22.615267 22.644056 22.698299 22.756321 31.423070 31.458939 41.518156 41.519003 41.560373 41.564546</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="198">29.115671 29.117714 29.116972 29.117243 22.043807 22.043534 15.958713 15.956944 15.956551 15.956594 15.959621 15.953423 15.955203 15.955270 15.953739 15.956844 15.955475 2.264887 2.473076 2.550127 2.804071 2.212965 2.197778 1.671166 1.614916 1.515726 1.533709 1.687135 1.655489 1.696887 1.620315 1.520383 1.469805 1.670806 1.664756 1.536629 1.181113 1.310933 1.451107 1.738482 1.163612 1.541024 1.784260 1.265607 1.862108 1.862166 1.537703 1.674442 1.743530 1.347516 1.278611 1.434523 1.220911 1.512935 1.400193 1.929351 1.647184 2.183535 2.370907 2.206724 2.397279 2.426001 1.656415 1.774028 2.043030 2.214877 2.055725 1.378989 2.125286 2.109712 1.233262 1.460988 1.278229 1.512031 1.151451 1.227578 1.829465 1.255767 1.737154 1.445479 2.023617 1.018774 1.071409 1.258382 1.184576 1.473469 1.294741 1.525249 1.538653 1.624545 1.620467 1.400864 1.521609 1.528520 1.504355 1.324118 1.582493 1.424759 1.202605 1.871340 1.991461 1.555283 1.855246 1.384697 1.751310 2.294264 1.669899 1.528736 1.800057 2.195034 1.550588 1.494457 1.877270 2.336520 1.813663 2.847564 1.951357 2.408926 2.279526 1.829008 3.208363 2.357719 2.557544 2.620704 2.027003 2.130499 1.873051 2.595812 1.783011 2.488511 2.267605 2.693775 2.153758 2.374345 2.516538 2.349017 2.662485 2.583442 2.613299 2.542350 2.563965 2.684241 2.854301 2.949081 2.739892 2.666912 2.631907 2.852801 2.601605 2.802076 2.834862 2.900756 2.763022 2.893377 2.956562 2.849162 2.919277 2.711469 2.833155 2.846227 2.682058 2.881349 2.591811 2.595643 2.760109 2.714886 2.830284 2.862319 2.742526 2.734117 2.905898 2.751334 2.750255 3.466351 2.817896 3.781257 3.101006 5.129968 5.042213 5.223164 5.360012 57.409284 57.398900 57.410003 57.405961 57.400866 57.394023 57.392518 57.380758 57.392796 57.398202 57.394741 80.074404 80.075536 105.846302 105.848897 105.841490 105.841331</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.331242301324D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3419.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-20T23:58:34.000+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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.270145 -0.206023 -0.210925 -0.228569 -0.442893 -0.417945 0.059584 0.318783 -0.354314 0.148539 0.262744 -0.788276 0.133086 -0.836253 0.139903 -0.257125 -0.687471 0.254307 0.338359 0.227495 0.271936 0.264172 0.358702 0.215056 0.264931 0.286485 0.217144 0.227019 0.221664 0.257333 0.232695</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="58">-14.06234 -10.06128 -10.02807 -10.02270 -10.00327 -9.95404 -9.94238 -9.93596 -9.93038 -9.92265 -9.89127 -9.88217 -1.00041 -0.99990 -0.96486 -0.92135 -0.91335 -0.86165 -0.77388 -0.73537 -0.70081 -0.68726 -0.63553 -0.62055 -0.60654 -0.59976 -0.56617 -0.52822 -0.51500 -0.47420 -0.47006 -0.45046 -0.43811 -0.42127 -0.41361 -0.40735 -0.40531 -0.39826 -0.39364 -0.38835 -0.37908 -0.36942 -0.36628 -0.35914 -0.35046 -0.33673 -0.33256 -0.32979 -0.32144 -0.31761 -0.28885 -0.25974 -0.25376 -0.25164 -0.24957 -0.22464 -0.22134 -0.20773</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.10140 -0.07363 -0.04021 0.02319 0.02876 0.05442 0.05948 0.06464 0.07665 0.09394 0.09904 0.10601 0.11039 0.11390 0.12530 0.13100 0.14377 0.14869 0.15416 0.16155 0.16664 0.17262 0.17647 0.18066 0.19504 0.19722 0.20557 0.21083 0.21631 0.22269 0.23008 0.23787 0.24265 0.24862 0.25791 0.26962 0.27464 0.27947 0.28426 0.28953 0.29226 0.30338 0.30855 0.30936 0.32728 0.33361 0.34171 0.34800 0.35295 0.36498 0.38082 0.39035 0.39733 0.41291 0.42434 0.43752 0.44578 0.45445 0.47183 0.48038 0.49112 0.50051 0.51159 0.51733 0.53094 0.54033 0.55193 0.57563 0.58294 0.59432 0.63562 0.64402 0.68206 0.71123 0.72944 0.75136 0.75844 0.76363 0.78345 0.79290 0.80793 0.81904 0.82579 0.83374 0.84539 0.85206 0.85654 0.88861 0.90301 0.91675 0.93135 0.94312 0.95339 0.99103 1.00791 1.02317 1.04048 1.05928 1.08027 1.08256 1.09213 1.10302 1.11453 1.12872 1.14020 1.17292 1.18127 1.23290 1.27161 1.27761 1.31185 1.34614 1.38697 1.41295 1.62718 1.67662 1.72813 1.76301 22.28949 22.36795 22.45938 22.49466 22.52193 22.57042 22.58873 22.61527 22.64406 22.69830 22.75632 31.42307 31.45894 41.51816 41.51900 41.56037 41.56455</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="198">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="198">-18.80095 -18.76307 -18.75270 -18.75207 -14.08193 -14.06234 -10.06128 -10.02807 -10.02270 -10.00327 -9.95404 -9.94238 -9.93596 -9.93038 -9.92265 -9.89127 -9.88217 -1.00041 -0.99990 -0.96486 -0.92135 -0.91335 -0.86165 -0.77388 -0.73537 -0.70081 -0.68726 -0.63553 -0.62055 -0.60654 -0.59976 -0.56617 -0.52822 -0.51500 -0.47420 -0.47006 -0.45046 -0.43811 -0.42127 -0.41361 -0.40735 -0.40531 -0.39826 -0.39364 -0.38835 -0.37908 -0.36942 -0.36628 -0.35914 -0.35046 -0.33673 -0.33256 -0.32979 -0.32144 -0.31761 -0.28885 -0.25974 -0.25376 -0.25164 -0.24957 -0.22464 -0.22134 -0.20773 -0.10140 -0.07363 -0.04021 0.02319 0.02876 0.05442 0.05948 0.06464 0.07665 0.09394 0.09904 0.10601 0.11039 0.11390 0.12530 0.13100 0.14377 0.14869 0.15416 0.16155 0.16664 0.17262 0.17647 0.18066 0.19504 0.19722 0.20557 0.21083 0.21631 0.22269 0.23008 0.23787 0.24265 0.24862 0.25791 0.26962 0.27464 0.27947 0.28426 0.28953 0.29226 0.30338 0.30855 0.30936 0.32728 0.33361 0.34171 0.34800 0.35295 0.36498 0.38082 0.39035 0.39733 0.41291 0.42434 0.43752 0.44578 0.45445 0.47183 0.48038 0.49112 0.50051 0.51159 0.51733 0.53094 0.54033 0.55193 0.57563 0.58294 0.59432 0.63562 0.64402 0.68206 0.71123 0.72944 0.75136 0.75844 0.76363 0.78345 0.79290 0.80793 0.81904 0.82579 0.83374 0.84539 0.85206 0.85654 0.88861 0.90301 0.91675 0.93135 0.94312 0.95339 0.99103 1.00791 1.02317 1.04048 1.05928 1.08027 1.08256 1.09213 1.10302 1.11453 1.12872 1.14020 1.17292 1.18127 1.23290 1.27161 1.27761 1.31185 1.34614 1.38697 1.41295 1.62718 1.67662 1.72813 1.76301 22.28949 22.36795 22.45938 22.49466 22.52193 22.57042 22.58873 22.61527 22.64406 22.69830 22.75632 31.42307 31.45894 41.51816 41.51900 41.56037 41.56455</array>
                        <matrix cols="198"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  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="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="198">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="198">1.13241 0.85927 0.95068 0.90299 0.97917 1.24751 1.18579 0.16990 0.47175 0.37773 1.13252 0.85915 0.97378 0.86378 1.23731 1.07513 1.06340 0.38805 0.28978 0.35292 1.13253 0.85918 0.97563 0.85129 1.02042 1.21124 1.14611 0.21900 0.42146 0.40574 1.13252 0.85918 0.97315 0.85778 1.29384 1.03501 1.05044 0.44486 0.38460 0.23756 1.15914 0.83111 0.82932 0.73245 0.98610 1.05068 1.09069 0.09536 0.28709 0.35481 1.15920 0.83106 0.83278 0.72617 0.97583 1.04641 1.09458 0.06164 0.28427 0.37827 1.17424 0.81398 0.74166 0.46816 0.91303 0.86911 0.85869 -0.07786 0.01709 0.13669 1.17446 0.81396 0.76679 0.33184 0.82691 0.87713 0.82616 -0.03884 0.03054 0.09228 1.17436 0.81391 0.74782 0.60738 0.89816 0.77032 0.94150 0.00879 0.22977 0.11651 1.17454 0.81395 0.78801 0.25312 0.81908 0.86498 0.80161 0.06317 0.12941 0.15723 1.17444 0.81389 0.75735 0.43940 0.88393 0.76822 0.91012 -0.01250 0.19960 -0.14837 1.17416 0.81431 0.72392 0.72290 0.94532 0.88835 0.91235 0.22487 0.17028 0.19760 1.17444 0.81441 0.79195 0.13658 0.87497 0.82468 0.81002 0.05837 0.20240 0.18278 1.17417 0.81428 0.72349 0.72991 0.94412 0.93979 0.85447 0.20021 0.23224 0.15505 1.17463 0.81385 0.80184 0.27443 0.87707 0.73607 0.82963 0.07643 0.17629 0.08119 1.17445 0.81419 0.75115 0.60377 0.68578 0.93566 0.95111 0.06336 0.11590 0.16457 1.17423 0.81440 0.72783 0.67470 0.91863 0.87102 0.92819 0.20635 0.13170 0.21991 0.50882 0.24252 0.48705 0.17010 0.51009 0.26983 0.50354 0.22323 0.50331 0.23045 0.48163 0.15457 0.51077 0.27609 0.50757 0.25001 0.50266 0.22897 0.51617 0.26351 0.51017 0.25733 0.50725 0.27745 0.50816 0.23989 0.50842 0.26244</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.277200 -0.235831 -0.242603 -0.268938 -0.416767 -0.390212 0.085222 0.298767 -0.308523 0.134893 0.213916 -0.774065 0.129389 -0.767740 0.158565 -0.259943 -0.666943 0.248656 0.342855 0.220084 0.273230 0.266248 0.363801 0.213148 0.242422 0.268368 0.220325 0.232495 0.215303 0.251944 0.229134</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">3.67821313e-01 -1.38374566e+00 -5.31335269e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9349 -3.5171 -1.3505</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8818</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.1524 -96.0107 -99.7803</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.9033 10.8465 2.0333</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.8379 3.3038 -0.4659 7.9033 10.8465 2.0333</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">199.4418 30.7712 -76.8106 -37.1306 3.5803 -34.7078 -34.1360 12.4055 -37.3079 -22.1332</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6503.9851 -667.1827 -696.2188 -7.0612 185.7047 -47.2555 -156.4611 -18.5665 -167.4292 -1051.3045 -1160.8524 -224.1751 -10.2713 10.4691 -15.2125</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">-836.979286</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.968E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.138E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.1099264,2.4562758,-0.3463494,5.8759414,8.0640852,1.5116812</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3678213 -1.3837457 -0.5313353</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="3.78145428"
                        y3="-0.26812268"
                        z3="0.98238605">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000062028 -0.000010509 0.000021928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000032541 0.000001418 -0.000013745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000042471 -0.000006162 0.000013964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000018523 0.000002193 -0.000037282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001146 0.000023910 0.000012776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000043933 -0.000001831 -0.000001516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000015422 -0.000003116 -0.000027718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000034537 -0.000024123 -0.000003876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000009479 -0.000016741 0.000023697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000031548 0.000016682 0.000064801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000013491 -0.000032634 0.000002866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000009444 0.000019272 0.000013920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000094631 -0.000008184 -0.000043143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000006176 -0.000013231 -0.000010162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000063900 0.000005253 0.000017848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000026290 0.000017661 -0.000013834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003286 -0.000011630 -0.000003539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005429 0.000013563 -0.000001443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002839 -0.000000120 -0.000000861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004112 -0.000007708 0.000001289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004138 -0.000001367 -0.000007764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001962 -0.000003267 -0.000009393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000008695 -0.000006879 -0.000002269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000012522 0.000022266 -0.000009153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001009 0.000015726 -0.000010462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006095 0.000004391 0.000018821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000500 0.000002449 -0.000003919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001207 -0.000003292 0.000003998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000004302 0.000000787 -0.000000423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000083 0.000002385 -0.000002176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002336 0.000002840 0.000006768</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.94131601"
                        y3="1.78127493"
                        z3="1.36743464"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.21287566"
                        y3="0.07115579"
                        z3="0.56105826"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.000103"
                        y3="-0.69671104"
                        z3="-1.17241599"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.35737189"
                        y3="-0.99126134"
                        z3="-0.39750146"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.03607677"
                        y3="0.86014442"
                        z3="0.98878652"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.08192345"
                        y3="-0.27432409"
                        z3="0.03541255"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.9859488"
                        y3="-1.13528367"
                        z3="-0.59149519"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.35650012"
                        y3="-0.42539874"
                        z3="-0.22055137"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.61117241"
                        y3="0.84755611"
                        z3="0.84364133"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.40478063"
                        y3="-0.26469565"
                        z3="0.6534551"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.55984686"
                        y3="-2.26917496"
                        z3="-1.4961556"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.96535936"
                        y3="-0.00368203"
                        z3="0.4074415"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.29637546"
                        y3="0.01278157"
                        z3="2.13458848"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.76316233"
                        y3="-0.43250057"
                        z3="0.037688"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.18181959"
                        y3="-0.37837579"
                        z3="0.47284215"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.66074754"
                        y3="0.96314988"
                        z3="-0.08974073"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.64079613"
                        y3="-0.70931352"
                        z3="-1.24471889"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.01047178"
                        y3="-1.63988764"
                        z3="-0.84214772"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.41342934"
                        y3="-2.90233018"
                        z3="-1.79348129"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.81092655"
                        y3="-2.90706056"
                        z3="-0.99780772"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.08877206"
                        y3="-1.87952954"
                        z3="-2.4173903"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.41898492"
                        y3="1.6259107"
                        z3="1.55229196"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.33046552"
                        y3="-0.33695242"
                        z3="2.53423202"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.11812506"
                        y3="-0.4771671"
                        z3="2.68085545"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.35244317"
                        y3="1.09787851"
                        z3="2.33264649"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.75632452"
                        y3="-0.68351262"
                        z3="1.36224712"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.2147578"
                        y3="-1.16979118"
                        z3="-0.29655422"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.72661199"
                        y3="0.88863281"
                        z3="-0.37542893"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.08191895"
                        y3="1.23984542"
                        z3="-0.98659177"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.55988779"
                        y3="1.76364415"
                        z3="0.66327357"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.12869999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14N2O4/c1-4-17-10(15)6(2)5-8-7(3)12-11(16)13-9(8)14/h5,12-13H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,12,16,9,11,8,7,10,15,13,5,6,2,4,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:31OO1O1O1NNC3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s2s6s7;s9;s8;s3s5s6;s11;s1s4s11;s1;s16;s9;s5;s12;s12;s12;s6;s14;s14;s14;s16;s16;s17;s17;s17;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000298090</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Apr-2018</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">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H14N2O4)]</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="3.78145"
                        y3="-0.26812"
                        z3="0.98239"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.94132"
                        y3="1.78128"
                        z3="1.36744"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.21288"
                        y3="0.07116"
                        z3="0.56106"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.0001"
                        y3="-0.69671"
                        z3="-1.17242"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.35737"
                        y3="-0.99126"
                        z3="-0.3975"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.03608"
                        y3="0.86014"
                        z3="0.98879"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.08192"
                        y3="-0.27432"
                        z3="0.03541"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.98595"
                        y3="-1.13528"
                        z3="-0.5915"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.3565"
                        y3="-0.4254"
                        z3="-0.22055"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.61117"
                        y3="0.84756"
                        z3="0.84364"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.40478"
                        y3="-0.2647"
                        z3="0.65346"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.55985"
                        y3="-2.26918"
                        z3="-1.49616"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.96536"
                        y3="-0.00368"
                        z3="0.40744"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.29638"
                        y3="0.01278"
                        z3="2.13459"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.76316"
                        y3="-0.4325"
                        z3="0.03769"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.18182"
                        y3="-0.37838"
                        z3="0.47284"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.66075"
                        y3="0.96315"
                        z3="-0.08974"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.6408"
                        y3="-0.70931"
                        z3="-1.24472"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.01047"
                        y3="-1.63989"
                        z3="-0.84215"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.41343"
                        y3="-2.90233"
                        z3="-1.79348"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.81093"
                        y3="-2.90706"
                        z3="-0.99781"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.08877"
                        y3="-1.87953"
                        z3="-2.41739"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.41899"
                        y3="1.62591"
                        z3="1.55229"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.33047"
                        y3="-0.33695"
                        z3="2.53423"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.11813"
                        y3="-0.47717"
                        z3="2.68086"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.35244"
                        y3="1.09788"
                        z3="2.33265"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.75633"
                        y3="-0.68351"
                        z3="1.36225"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.21476"
                        y3="-1.16979"
                        z3="-0.29655"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.72661"
                        y3="0.88863"
                        z3="-0.37543"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.08192"
                        y3="1.23985"
                        z3="-0.98659"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.55989"
                        y3="1.76364"
                        z3="0.66327"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
               </bondArray>
               <formula concise="C11H14N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.12869999999987</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/C11H14N2O4/c1-4-17-10(15)6(2)5-8-7(3)12-11(16)13-9(8)14/h5,12-13H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,12,16,9,11,8,7,10,15,13,5,6,2,4,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:31OO1O1O1NNC3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s2s6s7;s9;s8;s3s5s6;s11;s1s4s11;s1;s16;s9;s5;s12;s12;s12;s6;s14;s14;s14;s16;s16;s17;s17;s17;/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-8880.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=000298090-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=3GB</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">000298090</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000114 0.000040 0.057550 0.017452</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.508086e-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">1177.0946568997</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">464</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="3.781454"
                                 y3="-0.268123"
                                 z3="0.982386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.941316"
                                 y3="1.781275"
                                 z3="1.367435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.212876"
                                 y3="0.071156"
                                 z3="0.561058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.000103"
                                 y3="-0.696711"
                                 z3="-1.172416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.357372"
                                 y3="-0.991261"
                                 z3="-0.397501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.036077"
                                 y3="0.860144"
                                 z3="0.988787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.081923"
                                 y3="-0.274324"
                                 z3="0.035413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.985949"
                                 y3="-1.135284"
                                 z3="-0.591495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.3565"
                                 y3="-0.425399"
                                 z3="-0.220551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.611172"
                                 y3="0.847556"
                                 z3="0.843641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.404781"
                                 y3="-0.264696"
                                 z3="0.653455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.559847"
                                 y3="-2.269175"
                                 z3="-1.496156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.965359"
                                 y3="-0.003682"
                                 z3="0.407441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.296375"
                                 y3="0.012782"
                                 z3="2.134588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.763162"
                                 y3="-0.432501"
                                 z3="0.037688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.18182"
                                 y3="-0.378376"
                                 z3="0.472842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.660748"
                                 y3="0.96315"
                                 z3="-0.089741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.640796"
                                 y3="-0.709314"
                                 z3="-1.244719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.010472"
                                 y3="-1.639888"
                                 z3="-0.842148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.413429"
                                 y3="-2.90233"
                                 z3="-1.793481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.810927"
                                 y3="-2.907061"
                                 z3="-0.997808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.088772"
                                 y3="-1.87953"
                                 z3="-2.41739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.418985"
                                 y3="1.625911"
                                 z3="1.552292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.330466"
                                 y3="-0.336952"
                                 z3="2.534232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.118125"
                                 y3="-0.477167"
                                 z3="2.680855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.352443"
                                 y3="1.097879"
                                 z3="2.332646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.756325"
                                 y3="-0.683513"
                                 z3="1.362247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.214758"
                                 y3="-1.169791"
                                 z3="-0.296554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.726612"
                                 y3="0.888633"
                                 z3="-0.375429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.081919"
                                 y3="1.239845"
                                 z3="-0.986592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.559888"
                                 y3="1.763644"
                                 z3="0.663274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                        </bondArray>
                        <formula concise="C11H14N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.12869999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O4/c1-4-17-10(15)6(2)5-8-7(3)12-11(16)13-9(8)14/h5,12-13H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,12,16,9,11,8,7,10,15,13,5,6,2,4,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:31OO1O1O1NNC3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s2s6s7;s9;s8;s3s5s6;s11;s1s4s11;s1;s16;s9;s5;s12;s12;s12;s6;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 5.162640 0.000000 9.010583 4.671293 0.000000 2.331817 5.303399 8.428972 0.000000 7.306836 4.079128 2.343173 6.411298 0.000000 6.910265 2.319457 2.354550 6.597732 2.335107 0.000000 4.954718 2.453475 4.178568 4.277873 2.424682 2.452480 0.000000 6.040861 3.665376 3.632758 5.038902 1.392543 2.753506 1.396971 0.000000 3.633470 3.012546 5.645833 2.822817 3.760898 3.824225 1.468810 2.475602 0.000000 5.508576 1.262893 3.695257 5.264324 2.823278 1.432334 1.480524 2.476233 2.573840 0.000000 2.399329 3.193734 6.626818 2.462822 4.930569 4.593357 2.562375 3.715491 1.374265 3.220132 0.000000 6.219074 4.998888 4.801448 4.834314 2.463981 4.259910 2.559989 1.511848 2.949418 3.897601 4.174660 0.000000 7.772619 3.640398 1.259165 7.175925 1.411698 1.395609 2.919907 2.489269 4.387560 2.541077 5.382105 3.813480 0.000000 2.753560 2.953532 6.696996 3.787129 5.392304 4.560814 3.185164 4.418510 2.573334 3.288954 1.510795 5.152440 5.537974 0.000000 1.398711 4.515771 8.009043 1.261071 6.161375 6.017200 3.848338 4.841883 2.420488 4.628488 1.500842 4.941099 6.752303 2.597447 0.000000 1.494261 6.554173 10.404786 2.751018 8.605285 8.326702 6.279860 7.285783 4.875112 6.912680 3.783063 7.273386 9.155084 4.243947 2.458088 0.000000 2.489425 6.810282 10.929542 3.317583 9.232601 8.764051 6.856429 7.945260 5.484544 7.332488 4.491459 8.035105 9.687306 4.989849 3.218709 1.531523 0.000000 3.875355 3.940744 6.175390 2.360448 4.096660 4.579426 2.189912 2.740062 1.100160 3.443320 2.093901 2.709099 4.944109 3.517232 2.495121 4.866255 5.415813 0.000000 8.119407 5.099640 2.518419 7.081442 1.022237 3.248373 3.348325 2.101463 4.575130 3.845244 5.783852 2.613291 2.059291 6.305149 6.936426 9.371171 10.043626 4.760496 0.000000 7.281556 5.839063 4.714062 5.878504 2.547935 4.720690 3.467590 2.179441 4.035072 4.653995 5.246269 1.103580 3.956603 6.139239 6.020825 8.318315 9.112464 3.799835 2.247074 0.000000 5.654655 5.252796 5.538682 4.409091 3.242690 4.805173 2.841177 2.164477 2.850554 4.257755 3.823366 1.102783 4.511627 4.772642 4.468759 6.668589 7.595110 2.645479 3.444858 1.789170 0.000000 6.154203 5.267650 5.448354 4.434853 3.164731 4.785379 2.931378 2.166269 3.004898 4.283016 4.272655 1.105625 4.446710 5.476338 4.791523 7.065920 7.684712 2.394988 3.327934 1.786085 1.774325 0.000000 7.467160 2.489408 2.572519 7.350054 3.264212 1.024966 3.372488 3.778044 4.648132 2.091939 5.258424 5.284044 2.065135 5.017557 6.689546 8.896978 9.250788 5.455123 4.092511 5.719292 5.818317 5.785878 0.000000 3.784479 2.732349 5.898187 4.582099 4.756399 3.892949 2.871038 3.971559 2.756325 2.833922 2.167186 4.852916 4.805041 1.102275 3.487101 5.271307 6.081727 3.809912 5.651666 5.730552 4.514814 5.377020 4.344585 0.000000 2.386453 4.023159 7.650998 3.959013 6.302510 5.587244 4.156900 5.290068 3.394725 4.363244 2.159712 5.846896 6.511634 1.101694 2.721103 3.777738 4.722382 4.200777 7.164019 6.814402 5.293042 6.184085 6.029609 1.799134 0.000000 3.096653 2.580696 6.877216 4.268582 5.831000 4.595822 3.617507 4.968146 3.135457 3.326080 2.163107 5.871815 5.761846 1.104448 3.098229 4.505810 4.944452 4.070618 6.807022 6.870836 5.640181 6.114519 4.863568 1.773080 1.785578 0.000000 2.053523 7.136778 11.024282 3.744523 9.287136 8.934690 6.977790 7.997750 5.632937 7.542754 4.428739 8.013187 9.792087 4.579573 3.282756 1.101910 2.197477 5.741565 10.058048 9.034747 7.324126 7.910213 9.463396 5.561798 3.875281 4.848630 0.000000 2.122040 7.026727 10.536176 2.428093 8.574583 8.593545 6.368693 7.206827 4.915543 7.208540 4.029595 6.967278 9.280623 4.760531 2.581790 1.104261 2.188862 4.693845 9.253298 7.964403 6.310210 6.688510 9.261517 5.706424 4.351302 5.193505 1.811458 0.000000 3.443211 7.914007 12.004026 4.127393 10.257740 9.857586 7.905345 8.947158 6.506074 8.426533 5.541720 8.938299 10.757665 6.046054 4.198214 2.170543 1.106000 6.351870 11.040662 9.996130 8.462219 8.538885 10.353397 7.132943 5.696002 6.021557 2.536261 2.555197 0.000000 2.800366 6.489526 10.475870 2.849340 8.749085 8.363501 6.428853 7.466733 5.068475 6.949900 4.298225 7.529006 9.238124 5.057449 3.036861 2.181414 1.102699 4.856894 9.538622 8.601682 7.205733 7.060815 8.880335 6.120359 5.018204 4.994646 3.109851 2.510009 1.789381 0.000000 2.718959 6.539251 10.905384 3.996949 9.393203 8.649444 6.975756 8.180335 5.713869 7.231587 4.623762 8.462706 9.691193 4.838163 3.610552 2.183449 1.103628 5.826957 10.268501 9.559328 8.072296 8.183391 9.023829 5.938000 4.575762 4.575220 2.552592 3.105709 1.790473 1.795794 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H14N2O4</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="-3.622392"
                                 y3="-0.348814"
                                 z3="0.635949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.043832"
                                 y3="-2.176821"
                                 z3="-0.604047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.362554"
                                 y3="-0.492267"
                                 z3="-0.027944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.817732"
                                 y3="1.458331"
                                 z3="-0.598602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.540585"
                                 y3="0.977929"
                                 z3="0.069053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.163743"
                                 y3="-1.30418"
                                 z3="-0.251405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.244979"
                                 y3="0.215563"
                                 z3="-0.098497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.17447"
                                 y3="1.247438"
                                 z3="0.05253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.18757"
                                 y3="0.535307"
                                 z3="-0.152994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.740503"
                                 y3="-1.161007"
                                 z3="-0.325354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.244714"
                                 y3="-0.172067"
                                 z3="0.367269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.782928"
                                 y3="2.698285"
                                 z3="0.218121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.11829"
                                 y3="-0.303004"
                                 z3="-0.06644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.152114"
                                 y3="-1.416519"
                                 z3="1.218894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.59472"
                                 y3="0.411736"
                                 z3="0.068633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.016467"
                                 y3="0.120197"
                                 z3="0.37251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.526419"
                                 y3="-0.421644"
                                 z3="-0.966117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.458499"
                                 y3="1.465647"
                                 z3="-0.67397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.212718"
                                 y3="1.736424"
                                 z3="0.202809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.654217"
                                 y3="3.337351"
                                 z3="0.442486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.047752"
                                 y3="2.814757"
                                 z3="1.031805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.307377"
                                 y3="3.083306"
                                 z3="-0.702757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.523555"
                                 y3="-2.252626"
                                 z3="-0.398177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.179885"
                                 y3="-1.472621"
                                 z3="1.735259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.964175"
                                 y3="-1.436977"
                                 z3="1.963118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.2372"
                                 y3="-2.32324"
                                 z3="0.594055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.588119"
                                 y3="-0.278847"
                                 z3="1.225847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.024571"
                                 y3="1.224338"
                                 z3="0.386662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.588332"
                                 y3="-0.143426"
                                 z3="-1.100922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.94967"
                                 y3="0.002694"
                                 z3="-1.804712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.450555"
                                 y3="-1.522163"
                                 z3="-0.99923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                        </bondArray>
                        <formula concise="C11H14N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.12869999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O4/c1-4-17-10(15)6(2)5-8-7(3)12-11(16)13-9(8)14/h5,12-13H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,12,16,9,11,8,7,10,15,13,5,6,2,4,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:31OO1O1O1NNC3C3C3C3C3CC3CC3CCHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s2s6s7;s9;s8;s3s5s6;s11;s1s4s11;s1;s16;s9;s5;s12;s12;s12;s6;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1702536 0.1991085 0.1786390</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= 8515 NPrTT= 43764 LenC2= 7418 LenP2D= 24234.</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= 198 RedAO= T EigKep= 1.16D-03 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31.</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">-836.501825091123</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.971743925900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.530081165223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.667614392444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.695870466544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.962559194571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.294944802127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.971242470304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008683275734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.978356034632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007113564327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.979036305452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000680270821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.979185609852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149304399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.979225133541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039523689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.979235109039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009975499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.979272529394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037420354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.979270569296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001960098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.979272939183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002369887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.979272936963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.979272965303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.979272971613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.979272971907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.979272971930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.979272971916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-836.979272972</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.331243303926e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.310298672703e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.463100412439e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=198153679.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138928 IEndB=      138928 NGot=   402653184 MDV=   208439706</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208439706 LenY=   208400061</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=  19701 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 402652672 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=198024009.</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= 19701 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 8.86D-15 1.04D-09 XBig12= 7.09D+02 2.18D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 8.86D-15 1.04D-09 XBig12= 2.44D+02 2.51D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 8.86D-15 1.04D-09 XBig12= 9.53D-01 8.44D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 8.86D-15 1.04D-09 XBig12= 6.75D-04 2.25D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 8.86D-15 1.04D-09 XBig12= 1.03D-07 2.94D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 8.86D-15 1.04D-09 XBig12= 8.00D-12 3.65D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.86D-15 1.04D-09 XBig12= 1.59D-15 4.06D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 450 with 96 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 164.93 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">262.793 14.457 143.862 -3.433 -2.581 88.126</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">480.824 70.482 297.831 -6.932 -12.524 148.178</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">PT1653.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-21T00:05:39.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-18.80096 -18.76307 -18.75269 -18.75208 -14.08192 -14.06233 -10.06128 -10.02806 -10.02270 -10.00325 -9.95404 -9.94237 -9.93596 -9.93037 -9.92265 -9.89126 -9.88217 -1.00040 -0.99991 -0.96485 -0.92136 -0.91335 -0.86165 -0.77388 -0.73537 -0.70081 -0.68726 -0.63553 -0.62054 -0.60654 -0.59976 -0.56617 -0.52822 -0.51500 -0.47421 -0.47006 -0.45045 -0.43810 -0.42127 -0.41361 -0.40735 -0.40531 -0.39826 -0.39364 -0.38835 -0.37908 -0.36942 -0.36628 -0.35914 -0.35046 -0.33673 -0.33256 -0.32979 -0.32144 -0.31761 -0.28885 -0.25974 -0.25376 -0.25163 -0.24958 -0.22464 -0.22134 -0.20772</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.10141 -0.07363 -0.04020 0.02319 0.02877 0.05441 0.05948 0.06466 0.07665 0.09395 0.09905 0.10601 0.11041 0.11391 0.12531 0.13102 0.14377 0.14869 0.15416 0.16155 0.16665 0.17264 0.17646 0.18069 0.19509 0.19726 0.20559 0.21088 0.21634 0.22276 0.23011 0.23791 0.24276 0.24863 0.25791 0.26964 0.27464 0.27948 0.28430 0.28955 0.29226 0.30337 0.30856 0.30936 0.32732 0.33361 0.34171 0.34803 0.35296 0.36501 0.38084 0.39041 0.39734 0.41296 0.42434 0.43752 0.44578 0.45446 0.47180 0.48039 0.49113 0.50053 0.51157 0.51726 0.53095 0.54030 0.55194 0.57564 0.58293 0.59433 0.63559 0.64399 0.68206 0.71124 0.72943 0.75135 0.75844 0.76362 0.78345 0.79294 0.80794 0.81904 0.82579 0.83374 0.84537 0.85204 0.85654 0.88861 0.90299 0.91675 0.93134 0.94312 0.95342 0.99106 1.00790 1.02317 1.04052 1.05930 1.08040 1.08256 1.09213 1.10306 1.11454 1.12872 1.14020 1.17292 1.18125 1.23289 1.27167 1.27762 1.31191 1.34614 1.38699 1.41299 1.62721 1.67661 1.72814 1.76300 22.28949 22.36796 22.45938 22.49467 22.52194 22.57042 22.58873 22.61528 22.64406 22.69831 22.75632 31.42308 31.45894 41.51816 41.51900 41.56037 41.56455</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.277166 -0.235843 -0.242634 -0.268897 -0.416968 -0.390319 0.085155 0.298988 -0.308430 0.134925 0.213964 -0.774057 0.129495 -0.767811 0.158432 -0.259933 -0.666867 0.248640 0.342864 0.220076 0.273229 0.266236 0.363798 0.213176 0.242419 0.268395 0.220322 0.232495 0.215280 0.251923 0.229112</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O O N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.277166 -0.235843 -0.242634 -0.268897 -0.074104 -0.026521 0.085155 0.298988 -0.059790 0.134925 0.213964 -0.014516 0.129495 -0.043821 0.158432 0.192884 0.029448</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">-3.28985290e-01 1.36297517e+00 6.05645497e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.62792525e+02 1.44571283e+01 1.43862444e+02 -3.43289810e+00 -2.58090863e+00 8.81257933e+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">-5.0285 -0.0004 -0.0002 -0.0002 1.6772 3.2051 31.0034 34.8240 49.1790</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="87">30.9906 34.7899 49.1773 71.7498 86.6350 95.8025 106.8149 135.1770 143.6092 169.7405 183.7523 193.7905 214.4293 255.8191 291.4071 323.1203 326.2259 344.4011 366.1488 429.1122 466.9629 488.7336 500.6642 509.0841 554.0074 594.9922 603.8882 644.2101 673.9917 696.2488 707.2470 736.0517 760.3357 776.2293 793.7462 817.7156 861.3941 917.3640 958.7287 985.9165 1006.3946 1014.9942 1036.4323 1043.6619 1063.9878 1090.2951 1098.2590 1155.3827 1159.6066 1218.2821 1265.2688 1269.1532 1279.1219 1352.7942 1357.2203 1373.2621 1382.8056 1390.3668 1402.5599 1409.2537 1452.7833 1455.0245 1457.1806 1462.9648 1463.7849 1466.7016 1485.1071 1485.5949 1577.8089 1589.4578 1620.5127 1652.1270 1682.2639 2992.3450 2992.7903 3001.4153 3027.4484 3077.5673 3087.1200 3087.9783 3090.2593 3092.4877 3101.3741 3111.1511 3118.2381 3527.7661 3551.9164</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">4.6497 3.9087 6.0313 3.2973 1.1135 3.7136 3.9141 1.3819 2.8033 5.1682 3.3102 3.4827 1.8116 2.3989 3.0945 3.7149 4.2262 4.5171 8.7998 3.7198 3.0362 5.6233 5.0656 7.0204 3.6018 5.2768 5.3246 1.3555 3.6238 4.1700 2.3912 4.0343 2.6732 2.2697 4.4517 1.5259 3.1344 1.5556 2.9113 2.3953 2.4355 2.3759 1.5243 1.4771 2.1979 3.3426 2.3360 1.9426 3.7055 3.1080 6.2143 2.5443 1.1184 1.2955 1.9577 1.6441 2.2704 1.2317 1.2575 1.2290 1.0970 1.1063 1.0746 1.0643 1.2039 1.3528 1.0530 1.5671 7.2590 6.8583 7.2867 7.6474 5.4213 1.0380 1.0362 1.0367 1.0592 1.0964 1.0961 1.0973 1.0890 1.1036 1.0992 1.1006 1.1056 1.0771 1.0780</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0026 0.0028 0.0086 0.0100 0.0049 0.0201 0.0263 0.0149 0.0341 0.0877 0.0659 0.0771 0.0491 0.0925 0.1548 0.2285 0.2650 0.3157 0.6951 0.4036 0.3901 0.7914 0.7481 1.0720 0.6513 1.1006 1.1441 0.3314 0.9699 1.1910 0.7047 1.2878 0.9105 0.8058 1.6525 0.6012 1.3703 0.7713 1.5766 1.3718 1.4534 1.4422 0.9647 0.9479 1.4660 2.3411 1.6601 1.5278 2.9357 2.7179 5.8615 2.4146 1.0782 1.3969 2.1247 1.8268 2.5578 1.4028 1.4575 1.4380 1.3641 1.3799 1.3444 1.3421 1.5198 1.7147 1.3683 2.0378 10.6472 10.2085 11.2742 12.2985 9.0394 5.4760 5.4680 5.5024 5.7195 6.1185 6.1547 6.1647 6.1270 6.2183 6.2290 6.2763 6.3339 7.8980 8.0132</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">1.3804 0.8456 1.5149 2.3706 0.7159 1.4451 2.1613 0.5314 0.8745 5.2351 0.3150 2.3830 1.5914 0.2937 2.8942 9.1319 6.0886 5.4113 17.5562 8.4041 3.4530 28.9736 7.5532 17.9458 3.7367 2.0725 8.0836 60.6651 2.3180 12.4139 5.0659 38.7545 6.8741 133.6626 17.9622 1.8988 10.2525 16.5974 9.7695 4.2243 83.1734 14.3731 9.0711 2.8948 6.9581 427.0168 32.6047 29.1946 25.6305 300.6580 84.8040 94.8991 6.0592 10.9707 24.9323 16.4713 93.7631 26.1941 23.1400 56.4429 46.6677 46.5282 20.5119 21.7690 21.2332 18.5408 18.0781 35.9435 94.6948 138.5508 215.3638 147.3665 832.1388 13.9685 21.6950 10.5843 38.8156 11.2898 12.2002 39.9751 3.9918 0.3793 9.6966 14.2065 33.9676 62.1024 88.0658</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8091">0.02 0.07 0.05 0.04 0.02 -0.15 0.00 0.00 0.18 0.00 -0.07 -0.17 0.00 0.00 0.08 0.02 0.00 0.01 0.01 0.00 -0.06 0.00 0.00 0.01 0.01 -0.01 -0.10 0.02 0.01 -0.08 0.01 -0.02 -0.11 -0.02 -0.01 0.03 0.01 0.00 0.10 0.02 -0.02 -0.12 0.01 -0.01 -0.09 0.02 0.11 0.12 -0.15 -0.06 0.26 0.01 -0.01 -0.11 -0.01 0.00 0.14 -0.03 -0.01 0.07 -0.04 -0.03 0.01 0.01 0.01 0.02 0.03 0.01 0.01 0.01 0.00 -0.09 0.00 -0.06 -0.15 0.08 -0.02 -0.14 0.08 0.26 0.24 0.07 0.11 -0.04 -0.14 -0.02 0.32 -0.20 -0.22 0.14 -0.21 -0.07 0.41 0.02 0.05 0.03 -0.10 0.07 -0.06 -0.03 -0.10 -0.06 -0.02 0.00 -0.08 0.03 -0.04 0.04 -0.06 -0.01 -0.07 0.00 0.05 0.02 0.04 0.01 0.06 0.01 0.09 0.02 -0.05 0.04 -0.04 0.01 0.10 0.04 0.08 0.01 0.14 -0.02 -0.06 -0.03 0.03 0.14 0.09 0.00 0.05 -0.01 0.00 -0.05 -0.07 0.07 -0.29 0.00 0.02 0.07 -0.02 0.06 -0.07 0.07 0.10 -0.03 0.19 0.07 -0.01 0.13 0.12 0.08 0.15 -0.09 -0.02 -0.11 0.05 0.15 0.05 0.06 0.19 0.13 -0.02 0.11 0.14 0.00 0.05 -0.03 -0.05 -0.05 -0.24 0.06 -0.36 -0.08 0.07 -0.39 -0.05 0.12 -0.29 0.17 0.05 -0.10 0.01 -0.06 0.07 -0.18 -0.05 -0.11 0.28 -0.07 0.09 0.19 0.00 -0.02 -0.03 -0.06 -0.03 0.06 -0.01 0.05 -0.11 0.01 0.03 -0.12 -0.01 0.07 -0.08 -0.05 0.04 -0.09 0.03 0.06 -0.01 0.06 0.05 -0.20 -0.04 -0.06 0.12 0.11 0.07 0.00 0.00 0.03 0.08 0.02 -0.17 0.05 0.08 -0.01 -0.03 -0.04 0.06 -0.07 0.02 -0.04 -0.02 0.09 0.05 -0.32 0.12 0.13 -0.15 -0.01 -0.02 -0.19 -0.09 -0.04 0.12 0.11 0.14 0.00 0.11 0.01 -0.01 0.18 0.06 -0.01 0.04 -0.34 -0.01 -0.07 -0.17 0.22 0.05 -0.09 0.00 0.05 0.16 0.04 0.17 0.00 -0.19 -0.02 0.04 -0.06 0.02 -0.01 0.03 0.02 0.00 0.00 0.05 0.16 0.16 0.01 0.00 -0.04 0.01 -0.01 0.05 0.01 0.00 0.02 0.01 0.00 -0.03 0.01 0.01 0.06 0.01 -0.01 0.03 -0.02 -0.01 -0.01 0.02 0.01 -0.07 0.01 0.00 0.00 -0.08 -0.11 -0.15 0.01 0.08 0.04 -0.02 0.05 -0.08 -0.07 -0.20 0.04 0.03 0.07 0.17 0.01 0.01 -0.08 0.05 0.03 -0.23 0.14 0.06 0.03 -0.10 -0.05 -0.03 0.01 -0.01 0.07 -0.11 -0.19 -0.10 -0.12 -0.18 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