<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264169</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Feb-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="-3.79671"
                        y3="2.24715"
                        z3="-0.24237"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.08273"
                        y3="0.30327"
                        z3="0.21481"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.52926"
                        y3="1.52028"
                        z3="1.53365"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.28756"
                        y3="1.49282"
                        z3="1.73447"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.90166"
                        y3="-3.63937"
                        z3="0.01134"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.03239"
                        y3="-2.79819"
                        z3="-0.67016"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.19925"
                        y3="-2.69979"
                        z3="-0.31804"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.03683"
                        y3="-0.20307"
                        z3="-0.55932"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.38077"
                        y3="0.27685"
                        z3="-0.14743"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.82484"
                        y3="0.21715"
                        z3="-0.38351"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.98914"
                        y3="1.13616"
                        z3="-0.29449"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.40348"
                        y3="-0.29789"
                        z3="-0.85853"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.76096"
                        y3="-0.04312"
                        z3="-0.02188"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.8055"
                        y3="-1.35209"
                        z3="-0.30567"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.64053"
                        y3="1.08117"
                        z3="-0.56418"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.46098"
                        y3="0.97281"
                        z3="0.64506"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.19956"
                        y3="-1.2924"
                        z3="-0.01735"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.22037"
                        y3="1.1154"
                        z3="1.09405"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.1443"
                        y3="1.76337"
                        z3="0.10701"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.60923"
                        y3="-0.40423"
                        z3="-1.3436"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.83034"
                        y3="1.13559"
                        z3="0.74178"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.00634"
                        y3="-0.25204"
                        z3="-1.26583"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.60079"
                        y3="0.49925"
                        z3="-0.2491"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.65086"
                        y3="-0.91734"
                        z3="-1.73785"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.05304"
                        y3="1.9808"
                        z3="-0.74825"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.76841"
                        y3="-2.20361"
                        z3="0.19531"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.39774"
                        y3="2.16926"
                        z3="1.0964"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.81416"
                        y3="2.01522"
                        z3="-0.72614"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.16092"
                        y3="-1.00065"
                        z3="-2.13678"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.28338"
                        y3="1.71837"
                        z3="1.53943"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.63369"
                        y3="-0.73546"
                        z3="-2.01401"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.6872"
                        y3="0.59743"
                        z3="-0.21463"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
               </bondArray>
               <formula concise="C16H9NO6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.1742999999998</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/C16H9NO6/c18-16-11(10-3-1-2-4-13(10)23-16)5-9-6-14-15(22-8-21-14)7-12(9)17(19)20/h1-7H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,12,15,17,19,8,10,9,14,16,11,13,18,7,4,5,6,1,2,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:32OOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;;s9;s1;s8s9;s2s11;s7s8;s8s11;s3s10;s13s14;s3s4s9;s1s2;s10;s16;s20;s21s22;s12;s15;s17;s19;s19;s20;s21;s22;s23;/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-4422.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=000264169.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000264169</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 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="35">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 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 11 11 12 13 14 15 16 17 19 19 20 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">11 19 13 19 16 18 18 7 7 14 12 14 15 10 12 18 16 20 13 15 24 17 17 25 21 26 27 28 22 29 23 30 23 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.3745 1.4738 1.3868 1.4654 1.3991 1.4389 1.1928 1.2185 1.2228 1.4778 1.4741 1.4055 1.4191 1.4645 1.3383 1.5067 1.4261 1.3868 1.4355 1.3764 1.1037 1.3696 1.4248 1.0901 1.3824 1.095 1.099 1.0983 1.4075 1.089 1.4072 1.0868 1.397 1.0895 1.0914</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">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 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">11 13 16 5 5 6 12 12 14 10 10 12 9 9 16 1 1 13 8 8 9 2 2 11 7 7 8 8 8 11 3 3 10 13 13 14 3 3 4 1 1 1 2 2 27 10 10 22 16 16 23 20 20 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">19 19 18 6 14 14 14 15 15 12 18 18 16 20 20 13 15 15 9 24 24 11 17 17 8 17 17 11 25 25 10 21 21 14 26 26 4 9 9 2 27 28 27 28 28 22 29 29 23 30 30 23 31 31 22 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">106.3136 106.0438 107.5563 124.4638 117.6754 117.8567 121.2254 118.2411 120.5171 128.0912 105.0988 126.8041 107.5779 133.4417 118.9772 109.9325 127.9813 122.0859 125.3115 114.6335 120.0453 109.8575 128.1665 121.9758 121.3092 116.1856 122.5045 116.892 121.209 121.8807 111.6153 124.6918 123.6928 116.0138 123.1425 120.8435 117.279 108.15 134.568 107.8242 107.6402 107.6119 108.1468 108.0539 117.2301 118.3422 121.1194 120.5376 116.0917 121.8314 122.0765 121.3814 119.0537 119.5644 121.5128 118.8206 119.6665</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">19 19 11 11 11 19 19 13 13 13 18 18 16 16 5 5 6 6 14 14 15 15 12 12 15 15 12 12 14 14 12 12 18 18 10 10 18 18 10 10 12 12 9 9 20 20 9 9 16 16 1 1 15 15 1 1 13 13 2 2 11 11 7 7 8 8 3 3 10 10 10 10 29 29 16 16 30 30 20 20 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 1 1 2 2 2 2 2 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">11 11 19 19 19 13 13 19 19 19 16 16 18 18 14 14 14 14 12 12 12 12 14 14 14 14 15 15 15 15 10 10 10 10 12 12 12 12 18 18 18 18 16 16 16 16 20 20 20 20 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">13 15 2 27 28 11 17 1 27 28 10 21 4 9 8 17 8 17 9 24 9 24 7 17 7 17 11 25 11 25 16 20 16 20 8 24 8 24 3 4 3 4 3 21 3 21 22 29 22 29 2 17 2 17 8 25 8 25 14 26 14 26 13 26 13 26 23 30 23 30 23 31 23 31 22 32 22 32 21 32 21 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">1.1866 -179.0034 -1.7003 114.7578 -118.035 -0.8587 179.2526 1.5645 -114.5625 117.6102 0.2799 -179.6618 -179.8832 -0.4184 174.456 -5.2472 -6.2475 174.0493 -120.571 58.2925 60.8945 -120.242 0.4922 -179.8236 178.9936 -1.3223 179.3645 -2.1642 0.8192 179.2905 -179.3801 -0.0644 -0.23 179.0856 179.6219 0.8154 0.6468 -178.1597 0.3988 179.731 179.5633 -1.1044 -0.0224 179.9201 -179.4544 0.4881 -179.7426 -0.0733 -0.4883 179.181 -0.2168 179.68 179.96 -0.1431 -179.9022 1.6375 -0.1132 -178.5734 179.5834 -0.5919 -0.2932 179.5315 -179.279 0.892 1.0218 -178.8073 179.7384 -0.0443 -0.1965 -179.9793 0.2411 179.985 -179.4302 0.3137 -0.0715 -179.9252 179.7106 -0.143 0.0483 179.9007 -179.6943 0.1581</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">184</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 12246 NPrTT= 64771 LenC2= 10299 LenP2D= 33362.</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= 248 RedAO= T EigKep= 2.88D-04 NBF= 248</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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 27 out of a maximum of 184</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="90">0.00069 0.00418 0.00636 0.00983 0.01300 0.01488 0.01661 0.01736 0.01805 0.01904 0.01931 0.01984 0.01996 0.02033 0.02037 0.02071 0.02082 0.02141 0.02168 0.02187 0.02197 0.02240 0.02312 0.02537 0.02887 0.04999 0.07391 0.09654 0.09996 0.11430 0.11792 0.15670 0.15852 0.15998 0.16002 0.16007 0.16059 0.16198 0.21602 0.22053 0.22638 0.23211 0.23395 0.23762 0.24492 0.24719 0.24763 0.24978 0.25046 0.25066 0.25297 0.25759 0.26882 0.29573 0.32598 0.33209 0.33556 0.33663 0.33842 0.33921 0.34354 0.34658 0.34879 0.34911 0.34965 0.35206 0.35447 0.36919 0.37242 0.38367 0.39070 0.40733 0.41504 0.41736 0.42209 0.43509 0.44514 0.45278 0.45876 0.47028 0.48199 0.48324 0.48981 0.49975 0.56092 0.70690 0.75413 0.94293 1.05024 1.13715</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.69284170D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00156986 0.00000278 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000864 0.00000828 0.00000828</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="174">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 R32 R33 R34 R35 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 A53 A54 A55 A56 A57 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="174">2.65668 2.81577 2.65220 2.82289 2.68506 2.72905 2.35404 2.44555 2.45196 2.80856 2.75843 2.74200 2.71728 2.78060 2.62113 2.84341 2.67828 2.67142 2.67407 2.62368 2.06741 2.62402 2.68686 2.06685 2.63954 2.06087 2.08258 2.08270 2.67128 2.07016 2.68008 2.06540 2.68347 2.06865 2.06943 1.84961 1.84279 1.87642 2.13641 2.04910 2.09727 2.11315 2.12479 2.04406 2.14307 1.84163 2.29846 1.88239 2.32522 2.07557 1.92429 2.22067 2.13823 2.34066 1.97322 1.96924 1.93585 2.23059 2.11671 2.16390 1.97242 2.14686 2.07597 2.09342 2.11379 1.94137 2.17842 2.16340 2.04434 2.14404 2.09481 2.07887 1.88296 2.32134 1.87224 1.90297 1.90356 1.90085 1.90031 1.98087 2.06913 2.11624 2.09781 2.03161 2.11995 2.13163 2.11175 2.08686 2.08458 2.11492 2.08140 2.08686 -0.00058 3.13892 0.00202 2.05790 -2.05353 0.00241 3.13581 -0.00269 -2.05995 2.05497 0.00076 -3.13867 -3.13915 -0.00190 -2.76652 0.37780 0.40489 -2.73397 3.12247 -0.03292 0.03465 -3.12074 0.06755 -3.07705 -3.12542 0.01317 3.09419 -0.04707 0.00434 -3.13692 -3.13643 0.00154 -0.00183 3.13614 -3.13306 0.02230 0.01755 -3.11027 0.00229 3.13869 3.13601 -0.01077 0.00072 3.14017 -3.13786 0.00159 -3.13883 -0.00137 -0.00118 3.13628 -0.00119 -3.13522 -3.14081 0.00835 3.12893 -0.01300 -0.01499 3.12627 -3.12372 0.01591 0.00892 -3.13463 3.11919 -0.02050 -0.01970 3.12379 3.13877 -0.00202 -0.00039 -3.14118 -0.00034 3.14058 -3.13784 0.00308 -0.00119 3.14145 3.13959 -0.00095 0.00158 -3.14107 -3.13935 0.00119</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="174">0.00006 -0.00008 -0.00003 0.00007 0.00005 -0.00007 0.00007 -0.00002 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 -0.00001 -0.00006 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00006 0.00001 -0.00006 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00009 0.00007 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00005 0.00000 -0.00006 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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="174">0.00017 -0.00027 -0.00008 0.00017 0.00007 -0.00029 0.00018 -0.00001 -0.00011 -0.00026 -0.00004 -0.00001 0.00001 0.00004 -0.00003 -0.00015 0.00002 -0.00003 0.00004 -0.00008 -0.00002 0.00004 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00011 0.00004 0.00014 0.00001 -0.00016 -0.00029 0.00018 0.00008 0.00001 0.00001 -0.00001 -0.00006 0.00007 -0.00002 -0.00012 0.00001 0.00011 0.00003 0.00020 -0.00024 0.00004 -0.00003 -0.00002 -0.00014 0.00013 0.00001 -0.00013 -0.00013 0.00026 -0.00006 0.00003 0.00003 -0.00006 -0.00007 0.00014 0.00004 0.00007 -0.00011 -0.00003 0.00007 0.00014 -0.00010 -0.00013 0.00004 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00068 -0.00080 0.00091 0.00081 0.00100 0.00040 -0.00007 -0.00080 -0.00081 -0.00072 0.00014 0.00022 -0.00024 -0.00010 0.00210 0.00263 0.00233 0.00286 0.00023 -0.00010 0.00095 0.00061 0.00218 0.00160 0.00150 0.00091 -0.00117 -0.00049 -0.00047 0.00021 -0.00107 -0.00178 0.00005 -0.00066 0.00006 0.00039 -0.00139 -0.00106 0.00003 0.00020 0.00130 0.00146 -0.00012 -0.00020 0.00047 0.00039 0.00041 0.00019 -0.00036 -0.00058 0.00019 0.00062 0.00030 0.00073 -0.00018 -0.00088 -0.00031 -0.00101 0.00022 -0.00010 -0.00029 -0.00061 -0.00106 -0.00075 -0.00053 -0.00022 -0.00023 -0.00020 -0.00014 -0.00011 0.00012 0.00001 0.00034 0.00023 -0.00012 -0.00002 -0.00015 -0.00006 0.00012 0.00003 0.00023 0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="174">0.00005 -0.00012 -0.00002 0.00013 0.00007 -0.00009 0.00000 0.00000 0.00003 -0.00003 0.00005 -0.00012 -0.00006 -0.00002 -0.00005 0.00012 0.00000 -0.00001 0.00000 0.00005 0.00001 0.00006 -0.00007 -0.00003 -0.00003 0.00001 -0.00005 0.00006 0.00003 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00013 -0.00006 -0.00008 0.00000 0.00005 -0.00006 0.00009 -0.00002 -0.00007 0.00002 0.00002 -0.00003 -0.00001 -0.00002 0.00003 -0.00014 0.00010 0.00003 0.00002 0.00003 -0.00004 -0.00015 0.00001 0.00015 -0.00001 0.00017 -0.00016 -0.00002 -0.00003 0.00004 -0.00007 0.00002 0.00005 0.00008 0.00000 -0.00008 0.00001 0.00004 0.00004 0.00003 -0.00007 -0.00004 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00159 -0.00110 0.00226 0.00232 0.00232 0.00117 0.00110 -0.00210 -0.00216 -0.00208 -0.00025 0.00002 0.00004 0.00005 0.00145 0.00092 0.00155 0.00102 0.00006 -0.00007 0.00014 0.00001 -0.00051 0.00007 -0.00058 -0.00001 0.00021 -0.00003 0.00029 0.00004 -0.00021 -0.00020 -0.00030 -0.00029 -0.00080 -0.00067 -0.00068 -0.00055 0.00015 0.00016 0.00005 0.00006 0.00035 0.00008 0.00034 0.00007 -0.00015 0.00014 -0.00014 0.00015 0.00027 0.00033 -0.00019 -0.00012 -0.00077 -0.00053 -0.00024 0.00001 0.00047 0.00038 0.00040 0.00031 0.00018 0.00027 -0.00034 -0.00025 -0.00029 -0.00022 0.00001 0.00008 0.00014 0.00010 -0.00015 -0.00019 -0.00002 -0.00001 -0.00010 -0.00008 -0.00005 -0.00007 -0.00002 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="174">0.00022 -0.00039 -0.00010 0.00031 0.00014 -0.00039 0.00018 -0.00002 -0.00009 -0.00029 0.00002 -0.00013 -0.00006 0.00002 -0.00008 -0.00003 0.00002 -0.00004 0.00004 -0.00003 0.00000 0.00010 -0.00008 -0.00008 -0.00004 0.00001 -0.00006 0.00007 0.00005 0.00001 0.00004 0.00001 -0.00002 0.00000 0.00000 0.00007 -0.00009 0.00006 0.00028 -0.00004 -0.00024 -0.00029 0.00023 0.00002 0.00010 -0.00001 -0.00009 -0.00004 0.00009 -0.00005 -0.00011 -0.00002 0.00013 -0.00011 0.00031 -0.00020 0.00008 -0.00002 -0.00006 -0.00029 0.00013 0.00015 -0.00013 0.00004 0.00009 -0.00008 0.00000 0.00007 -0.00013 -0.00005 0.00019 0.00013 0.00007 -0.00019 0.00003 0.00009 0.00016 -0.00008 -0.00021 0.00000 0.00001 0.00006 -0.00007 -0.00003 0.00001 0.00001 0.00003 -0.00004 0.00001 -0.00003 0.00000 0.00003 -0.00227 -0.00190 0.00317 0.00314 0.00331 0.00157 0.00103 -0.00289 -0.00298 -0.00279 -0.00010 0.00024 -0.00020 -0.00006 0.00355 0.00356 0.00387 0.00388 0.00029 -0.00017 0.00109 0.00062 0.00167 0.00166 0.00091 0.00091 -0.00096 -0.00052 -0.00018 0.00026 -0.00128 -0.00198 -0.00024 -0.00095 -0.00074 -0.00028 -0.00208 -0.00162 0.00019 0.00036 0.00135 0.00152 0.00022 -0.00012 0.00081 0.00046 0.00025 0.00033 -0.00051 -0.00043 0.00045 0.00095 0.00011 0.00060 -0.00095 -0.00140 -0.00055 -0.00099 0.00070 0.00028 0.00011 -0.00030 -0.00087 -0.00048 -0.00087 -0.00047 -0.00052 -0.00041 -0.00013 -0.00003 0.00026 0.00012 0.00019 0.00004 -0.00014 -0.00003 -0.00024 -0.00014 0.00007 -0.00003 0.00021 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="174">2.65689 2.81538 2.65210 2.82320 2.68520 2.72866 2.35422 2.44553 2.45187 2.80827 2.75844 2.74186 2.71723 2.78062 2.62105 2.84339 2.67830 2.67139 2.67411 2.62364 2.06740 2.62411 2.68678 2.06677 2.63950 2.06087 2.08252 2.08277 2.67133 2.07017 2.68012 2.06541 2.68344 2.06865 2.06943 1.84968 1.84270 1.87648 2.13669 2.04906 2.09703 2.11286 2.12502 2.04408 2.14317 1.84162 2.29837 1.88235 2.32531 2.07551 1.92418 2.22064 2.13836 2.34055 1.97352 1.96904 1.93592 2.23058 2.11665 2.16362 1.97255 2.14701 2.07584 2.09346 2.11389 1.94130 2.17842 2.16347 2.04420 2.14399 2.09499 2.07899 1.88303 2.32115 1.87227 1.90307 1.90372 1.90078 1.90010 1.98087 2.06913 2.11630 2.09775 2.03158 2.11996 2.13165 2.11178 2.08682 2.08459 2.11490 2.08140 2.08689 -0.00285 3.13702 0.00518 2.06104 -2.05022 0.00397 3.13684 -0.00559 -2.06293 2.05218 0.00066 -3.13842 -3.13935 -0.00195 -2.76297 0.38136 0.40876 -2.73009 3.12276 -0.03309 0.03573 -3.12011 0.06922 -3.07538 -3.12451 0.01408 3.09323 -0.04759 0.00415 -3.13667 -3.13771 -0.00044 -0.00207 3.13520 -3.13380 0.02202 0.01548 -3.11189 0.00248 3.13905 3.13736 -0.00924 0.00094 3.14005 -3.13705 0.00205 -3.13858 -0.00104 -0.00168 3.13585 -0.00074 -3.13427 -3.14071 0.00895 3.12797 -0.01440 -0.01554 3.12527 -3.12303 0.01620 0.00903 -3.13493 3.11832 -0.02098 -0.02057 3.12332 3.13825 -0.00243 -0.00052 -3.14120 -0.00008 3.14070 -3.13766 0.00312 -0.00132 3.14142 3.13935 -0.00109 0.00165 -3.14110 -3.13913 0.00131</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">0.000094 0.000022 0.009325 0.001570</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">-3.819967e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 11 11 12 13 14 15 16 17 19 19 20 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">11 19 13 19 16 18 18 7 7 14 12 14 15 10 12 18 16 20 13 15 24 17 17 25 21 26 27 28 22 29 23 30 23 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4059 1.49 1.4035 1.4938 1.4209 1.4441 1.2457 1.2941 1.2975 1.4862 1.4597 1.451 1.4379 1.4714 1.387 1.5047 1.4173 1.4137 1.4151 1.3884 1.094 1.3886 1.4218 1.0937 1.3968 1.0906 1.1021 1.1021 1.4136 1.0955 1.4182 1.093 1.42 1.0947 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">11 13 16 5 5 6 12 12 14 10 10 12 9 9 16 1 1 13 8 8 9 2 2 11 7 7 8 8 8 11 3 3 10 13 13 14 3 3 4 1 1 1 2 2 27 10 10 22 16 16 23 20 20 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">19 19 18 6 14 14 14 15 15 12 18 18 16 20 20 13 15 15 9 24 24 11 17 17 8 17 17 11 25 25 10 21 21 14 26 26 4 9 9 2 27 28 27 28 28 22 29 29 23 30 30 23 31 31 22 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">105.9749 105.5838 107.5109 122.4072 117.4049 120.1647 121.0746 121.7416 117.1161 122.7891 105.5173 131.6921 107.8532 133.2254 118.9211 110.2537 127.2348 122.5114 134.11 113.0569 112.8292 110.9159 127.8036 121.2788 123.9825 113.0113 123.006 118.9442 119.9443 121.1114 111.2324 124.814 123.9535 117.1319 122.8445 120.0236 119.1102 107.8859 133.0032 107.2715 109.0324 109.0659 108.9109 108.8798 113.4956 118.5523 121.2515 120.1958 116.4024 121.464 122.1336 120.9944 119.5681 119.4375 121.1762 119.2555 119.5682</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">19 19 11 11 11 19 19 13 13 13 18 18 16 16 5 5 6 6 14 14 15 15 12 12 15 15 12 12 14 14 12 12 18 18 10 10 18 18 10 10 12 12 9 9 20 20 9 9 16 16 1 1 15 15 1 1 13 13 2 2 11 11 7 7 8 8 3 3 10 10 10 10 29 29 16 16 30 30 20 20 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 1 2 2 2 2 2 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">11 11 19 19 19 13 13 19 19 19 16 16 18 18 14 14 14 14 12 12 12 12 14 14 14 14 15 15 15 15 10 10 10 10 12 12 12 12 18 18 18 18 16 16 16 16 20 20 20 20 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">13 15 2 27 28 11 17 1 27 28 10 21 4 9 8 17 8 17 9 24 9 24 7 17 7 17 11 25 11 25 16 20 16 20 8 24 8 24 3 4 3 4 3 21 3 21 22 29 22 29 2 17 2 17 8 25 8 25 14 26 14 26 13 26 13 26 23 30 23 30 23 31 23 31 22 32 22 32 21 32 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">-0.0335 179.8468 0.1157 117.9089 -117.6586 0.1378 179.6687 -0.1543 -118.0267 117.7411 0.0435 -179.8323 -179.8598 -0.1087 -158.5101 21.6464 23.1985 -156.645 178.9043 -1.886 1.9851 -178.8052 3.8701 -176.3017 -179.0734 0.7548 177.2839 -2.697 0.2484 -179.7326 -179.7042 0.0883 -0.1047 179.6877 -179.5112 1.2778 1.0056 -178.2054 0.1313 179.8339 179.6804 -0.617 0.0412 179.9183 -179.786 0.0911 -179.8417 -0.0784 -0.0674 179.6959 -0.0684 -179.6346 -179.9554 0.4784 179.2743 -0.7449 -0.8588 179.1219 -178.9762 0.9116 0.511 -179.6012 178.7165 -1.1746 -1.1287 178.9802 179.8382 -0.1157 -0.0223 -179.9762 -0.0193 179.9422 -179.7852 0.1764 -0.0681 179.9919 179.8855 -0.0546 0.0903 -179.9699 -179.8714</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.796713"
                                 y3="2.247152"
                                 z3="-0.242371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.082731"
                                 y3="0.303271"
                                 z3="0.214811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.529256"
                                 y3="1.520275"
                                 z3="1.533652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.287561"
                                 y3="1.492822"
                                 z3="1.73447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.901659"
                                 y3="-3.639373"
                                 z3="0.011342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.032393"
                                 y3="-2.798189"
                                 z3="-0.670162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.199249"
                                 y3="-2.69979"
                                 z3="-0.318038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.036827"
                                 y3="-0.20307"
                                 z3="-0.559322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.380766"
                                 y3="0.276845"
                                 z3="-0.147432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.824839"
                                 y3="0.217154"
                                 z3="-0.383512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.989135"
                                 y3="1.136161"
                                 z3="-0.294488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.40348"
                                 y3="-0.297893"
                                 z3="-0.858528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.760957"
                                 y3="-0.043116"
                                 z3="-0.021884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.805504"
                                 y3="-1.352092"
                                 z3="-0.305665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.640528"
                                 y3="1.081173"
                                 z3="-0.564184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.460981"
                                 y3="0.972807"
                                 z3="0.645059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.199562"
                                 y3="-1.292395"
                                 z3="-0.017346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.220372"
                                 y3="1.115403"
                                 z3="1.094047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.144296"
                                 y3="1.763372"
                                 z3="0.107013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.60923"
                                 y3="-0.404234"
                                 z3="-1.343596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.830343"
                                 y3="1.135591"
                                 z3="0.741779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.006345"
                                 y3="-0.252042"
                                 z3="-1.26583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.600786"
                                 y3="0.499245"
                                 z3="-0.249095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.650856"
                                 y3="-0.917337"
                                 z3="-1.737851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.053041"
                                 y3="1.980801"
                                 z3="-0.748249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.768414"
                                 y3="-2.203614"
                                 z3="0.195308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.397736"
                                 y3="2.16926"
                                 z3="1.096395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.814155"
                                 y3="2.015222"
                                 z3="-0.726135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.160919"
                                 y3="-1.000649"
                                 z3="-2.136784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.283377"
                                 y3="1.718367"
                                 z3="1.539431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.633689"
                                 y3="-0.735461"
                                 z3="-2.014005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.687199"
                                 y3="0.597434"
                                 z3="-0.214628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a23 a32" order="S"/>
                        </bondArray>
                        <formula concise="C16H9NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.1742999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H9NO6/c18-16-11(10-3-1-2-4-13(10)23-16)5-9-6-14-15(22-8-21-14)7-12(9)17(19)20/h1-7H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,12,15,17,19,8,10,9,14,16,11,13,18,7,4,5,6,1,2,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:32OOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;;s9;s1;s8s9;s2s11;s7s8;s8s11;s3s10;s13s14;s3s4s9;s1s2;s10;s16;s20;s21s22;s12;s15;s17;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.375191 0.000000 6.610635 7.820664 0.000000 4.599805 5.706525 2.250839 0.000000 6.189247 5.070016 6.969390 5.839630 0.000000 6.309404 5.992341 5.483427 4.929239 2.160137 0.000000 5.587914 4.937989 5.927854 4.899121 1.218477 1.222795 0.000000 3.704189 4.150301 4.479666 3.145081 3.589118 2.784927 2.513605 0.000000 5.540525 6.473694 2.385622 2.493041 5.112366 3.424339 3.942834 2.498945 0.000000 6.927176 7.930641 2.336881 3.542733 6.112977 4.163921 4.970526 3.888439 1.464460 0.000000 1.374482 2.310029 5.826000 3.870480 4.907327 4.935845 4.233056 2.382264 4.456017 5.886832 0.000000 4.949598 5.622452 3.680650 3.153369 4.151605 2.544985 2.937683 1.474110 1.338308 2.520693 3.726190 0.000000 2.301135 1.386757 6.665633 4.672728 4.048599 4.681120 3.702428 2.781242 5.153198 6.600850 1.435520 4.255281 0.000000 4.113815 3.708280 5.515770 4.078800 2.311146 2.316890 1.477832 1.405510 3.582009 4.889649 2.755451 2.509303 2.370179 0.000000 2.472287 3.613963 4.688371 3.028332 4.762665 4.200807 3.814577 1.419070 3.154179 4.551777 1.376409 2.483230 2.460556 2.452515 0.000000 7.421968 8.580700 1.399082 3.395265 7.101529 5.306023 6.011095 4.802447 2.332316 1.426060 6.520232 3.636449 7.323476 5.834800 5.243988 0.000000 3.596612 2.479188 6.567805 4.794405 2.682104 3.567148 2.464230 2.481489 4.843433 6.221433 2.453359 3.831257 1.369629 1.424812 2.891962 7.066311 0.000000 5.313945 6.415740 1.438872 1.192780 5.790270 4.471919 4.733313 3.093048 1.506710 2.358887 4.432653 2.545048 5.234607 4.147728 3.306910 2.289597 5.154464 0.000000 1.473802 1.465369 7.808828 5.676873 6.301865 6.895172 5.971924 4.602412 6.697084 8.132559 2.280201 5.996574 2.278956 4.585188 3.632119 8.658249 3.624247 6.473260 0.000000 7.942955 8.858859 3.626105 4.909867 6.532372 4.409756 5.426124 4.716079 2.619299 1.386778 6.856520 3.243984 7.496465 5.594201 5.511250 2.423421 6.993384 3.736046 9.133838 0.000000 8.753869 9.961902 2.463746 4.663681 8.285751 6.412051 7.224219 6.156993 3.664386 2.476258 7.887844 4.920668 8.705341 7.163810 6.601566 1.382391 8.423227 3.627174 10.014512 2.865478 0.000000 9.208000 10.212254 4.136928 5.857753 7.799083 5.676845 6.737891 6.084528 3.830843 2.399500 8.173024 4.621078 8.857575 6.966586 6.815474 2.745888 8.365283 4.666103 10.439449 1.407530 2.446834 0.000000 9.558672 10.695380 3.695265 5.757785 8.572203 6.540877 7.515255 6.681871 4.227099 2.793479 8.613621 5.293281 9.380193 7.634381 7.271489 2.366968 8.983864 4.622954 10.825046 2.445507 1.407249 1.396976 0.000000 5.659622 6.178737 4.491444 4.242389 4.121224 2.268125 2.935285 2.178849 2.118554 2.801340 4.421503 1.103682 4.813824 2.876434 3.259137 4.140979 4.233973 3.532142 6.646316 3.028314 5.275527 4.431219 5.359562 0.000000 2.802604 4.469899 4.272237 2.863430 5.734413 4.887388 4.702594 2.192088 3.031149 4.275680 2.160504 2.706670 3.457840 3.445324 1.090115 4.830502 3.981907 3.051455 4.185345 5.270636 6.127705 6.478398 6.835026 3.504537 0.000000 4.472324 2.830597 7.437685 5.699438 2.362207 3.880774 2.666519 3.468892 5.725749 7.047420 3.464285 4.706064 2.171400 2.197517 3.986797 7.909240 1.095050 6.059009 4.199741 7.748266 9.240538 9.107137 9.761396 4.992150 5.076700 0.000000 2.088453 2.087662 7.965524 5.760843 6.865866 7.522179 6.582975 5.233247 7.146778 8.579719 2.967020 6.600203 2.970556 5.222052 4.249479 8.950535 4.249170 6.701490 1.099024 9.679972 10.286293 10.940188 11.205658 7.358362 4.723833 4.752754 0.000000 2.087556 2.085938 8.658182 6.599880 6.915630 7.523352 6.610237 5.269868 7.424536 8.830779 2.989951 6.635286 2.991379 5.252131 4.279934 9.433713 4.275372 7.321701 1.098306 9.748600 10.781181 11.068648 11.525044 7.170763 4.761290 4.778356 1.875833 0.000000 7.908581 8.671100 4.497350 5.427724 6.099755 3.947071 5.020556 4.554733 2.959469 2.161008 6.766327 3.119499 7.300825 5.304891 5.464517 3.423918 6.710652 4.322229 9.036096 1.088963 3.954317 2.173608 3.430161 2.542932 5.345515 7.409550 9.682579 9.572741 0.000000 9.268358 10.545772 2.761242 5.004707 9.092039 7.317034 8.061932 6.931209 4.489306 3.463489 8.493331 5.799044 9.345614 7.942565 7.264411 2.162611 9.135015 4.131579 10.525693 3.952221 1.086792 3.439295 2.187654 6.256817 6.741850 9.956080 10.699802 11.330319 5.041075 0.000000 10.048241 10.994919 5.226062 6.899087 8.325635 6.177803 7.309168 6.848016 4.753547 3.384615 8.989594 5.374168 9.628461 7.657692 7.636516 3.835292 9.073210 5.706404 11.265338 2.158146 3.426448 1.089505 2.154179 4.993793 7.327522 9.769139 11.823888 11.843901 2.489978 4.332539 0.000000 10.612952 11.781435 4.603977 6.749524 9.579670 7.542591 8.548593 7.773043 5.316533 3.884708 9.691648 6.379760 10.469547 8.714066 8.349086 3.359829 10.067692 5.645097 11.893155 3.428090 2.156906 2.156828 1.091385 6.407197 7.880975 10.832071 12.257042 12.591887 4.322407 2.510763 2.474722 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5192604 0.1496573 0.1253505</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-18.77832 -14.22959 -10.04424 -10.04094 -10.00646 -10.00352 -9.98118 -9.97305 -9.96371 -9.95022 -9.94830 -9.94597 -9.94523 -9.92992 -9.92250 -9.92030 -9.91849 -9.91437 -1.18105 -1.07957 -1.04365 -1.01049 -0.99329 -0.98201 -0.84220 -0.80375 -0.77596 -0.76250 -0.73524 -0.69625 -0.68616 -0.68472 -0.65210 -0.61360 -0.59992 -0.57715 -0.57285 -0.55040 -0.53136 -0.51289 -0.51009 -0.50524 -0.50077 -0.49503 -0.47246 -0.45767 -0.44754 -0.44190 -0.43606 -0.42953 -0.42509 -0.41848 -0.41263 -0.40856 -0.39362 -0.38975 -0.37168 -0.35784 -0.35691 -0.35066 -0.35027 -0.34600 -0.33818 -0.32265 -0.31220 -0.30985 -0.29499 -0.28325 -0.26929 -0.26218 -0.25288 -0.24102 -0.23312 -0.21845 -0.20974</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.13151 -0.10840 -0.06168 -0.04878 -0.04339 -0.03297 0.00761 0.03024 0.03863 0.05269 0.06786 0.07281 0.07744 0.09005 0.09398 0.10363 0.11297 0.11679 0.12257 0.13999 0.14338 0.14610 0.15473 0.16141 0.16239 0.17113 0.17923 0.18926 0.19723 0.20439 0.20799 0.21737 0.22253 0.22451 0.22833 0.23336 0.24589 0.25325 0.25856 0.26447 0.26903 0.27211 0.27388 0.28798 0.29170 0.30228 0.30986 0.31415 0.32211 0.32895 0.33745 0.34056 0.34940 0.35343 0.35502 0.35736 0.36700 0.37064 0.37675 0.38168 0.38800 0.39324 0.39677 0.41071 0.41393 0.41823 0.42199 0.42602 0.43495 0.44272 0.45090 0.46192 0.47775 0.48179 0.49057 0.49813 0.50633 0.52251 0.52642 0.53248 0.54933 0.56803 0.56960 0.58467 0.59786 0.60515 0.61089 0.62394 0.62931 0.64628 0.65067 0.66824 0.67583 0.68972 0.70623 0.71754 0.72346 0.73524 0.73842 0.75433 0.77870 0.78028 0.79258 0.79858 0.81212 0.81456 0.82793 0.84904 0.85005 0.87376 0.89199 0.91074 0.91980 0.93608 0.94184 0.95452 0.96570 0.97008 0.98612 0.99350 1.03848 1.04866 1.06467 1.07986 1.08091 1.09425 1.12321 1.13366 1.15761 1.16948 1.18414 1.18836 1.20822 1.27187 1.30308 1.32837 1.37641 1.42165 1.45917 1.60326 1.70988 1.74607 1.74770 1.76231 1.82966 22.22660 22.36080 22.43616 22.46742 22.50311 22.52469 22.53000 22.55101 22.58685 22.64786 22.66925 22.67192 22.68728 22.74960 22.76154 22.79380 31.33219 41.47014 41.50459 41.52394 41.53312 41.55289 41.59829</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="248">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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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">20  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">21  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">22  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">23  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">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>
                        <scalar dataType="xsd:string" dictRef="x:label">32  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="248">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="248">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="248">1.13236 0.85928 0.95312 0.89932 0.98460 1.14472 1.30108 0.16607 0.34479 0.44244 1.13235 0.85928 0.95218 0.90041 1.08804 1.02105 1.32110 0.29992 0.20745 0.45590 1.13242 0.85918 0.95785 0.90088 1.00136 1.22471 1.19403 0.16411 0.42824 0.38158 1.13245 0.85917 0.97726 0.83603 1.17922 1.08367 1.14801 0.26742 0.33879 0.31554 1.13259 0.85893 0.98188 0.90734 1.19857 1.10482 1.04884 0.33130 0.27198 0.34084 1.13259 0.85892 0.98135 0.91200 0.93763 1.36039 1.05465 0.16848 0.42670 0.34889 1.15948 0.83053 0.89943 0.56308 0.97829 1.02170 0.98642 0.08878 0.16702 0.26759 1.17430 0.81385 0.75332 0.42283 0.91520 0.91588 0.78994 -0.11980 -0.15373 0.16658 1.17428 0.81385 0.75144 0.39754 0.93308 0.84528 0.86312 -0.13532 0.13971 0.01895 1.17424 0.81380 0.74924 0.45179 0.90219 0.85500 0.89409 -0.08983 0.10393 -0.03022 1.17437 0.81385 0.77825 0.30662 0.93795 0.79624 0.83929 -0.05952 0.04932 0.19204 1.17436 0.81380 0.75174 0.61682 0.91443 0.80521 0.88914 0.03295 0.16545 0.19409 1.17434 0.81390 0.77312 0.30739 0.76088 0.97075 0.85018 0.00129 -0.07438 0.19343 1.17431 0.81383 0.75377 0.44280 0.90688 0.80666 0.88005 -0.13342 -0.03781 0.20437 1.17428 0.81401 0.74700 0.54728 0.90671 0.93717 0.80810 0.12968 0.15333 0.22054 1.17438 0.81379 0.77219 0.32795 0.90917 0.83122 0.82201 -0.09967 0.15329 0.10066 1.17426 0.81404 0.74310 0.58255 0.90769 0.94888 0.80057 0.19128 0.14388 0.21726 1.17456 0.81369 0.80135 0.25908 0.81040 0.80383 0.86358 0.08917 0.16220 0.15756 1.17459 0.81393 0.78098 0.61786 0.78312 0.70222 1.02338 0.05878 0.05087 0.21361 1.17434 0.81401 0.75161 0.54880 0.92701 0.82267 0.88248 0.07950 0.19731 0.17502 1.17430 0.81411 0.74827 0.54222 0.91257 0.84162 0.89776 0.06937 0.20480 0.15920 1.17436 0.81413 0.75265 0.51835 0.91789 0.82540 0.88277 0.03650 0.18763 0.14307 1.17440 0.81413 0.75730 0.52135 0.94650 0.80503 0.86076 0.13996 0.14200 0.04039 0.50586 0.21849 0.50901 0.20034 0.49914 0.19545 0.51422 0.23214 0.51490 0.23485 0.51773 0.23653 0.51340 0.22303 0.51775 0.24870 0.51696 0.24702</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5058 2.6053 -3.1875</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3836</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.1996 -145.1893 -130.5902</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.2616 -3.0399 -1.4788</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">28.4601 -21.5297 -6.9305 -11.2616 -3.0399 -1.4788</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">3.2728 38.1921 9.5514 -8.6236 66.4184 2.8235 0.9773 -22.0656 5.0328 5.1718</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6888.6839 -2163.2310 -629.4057 -432.5012 3.4743 -196.4829 -196.6090 -7.8966 -182.8950 -1615.3567 -1423.7059 -419.4536 35.9326 0.3508 -77.0828</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="-3.927088"
                                 y3="2.024146"
                                 z3="0.644586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.22988"
                                 y3="0.155194"
                                 z3="-0.11905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.809822"
                                 y3="2.446958"
                                 z3="0.708961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.520904"
                                 y3="2.755888"
                                 z3="0.939481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.055113"
                                 y3="-3.350021"
                                 z3="-1.902504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.099108"
                                 y3="-2.999768"
                                 z3="-0.80272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.288435"
                                 y3="-2.621035"
                                 z3="-1.157151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.013557"
                                 y3="-0.213766"
                                 z3="-0.232763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.46416"
                                 y3="0.610133"
                                 z3="0.002145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.88617"
                                 y3="0.287682"
                                 z3="-0.195395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.086462"
                                 y3="0.978435"
                                 z3="0.224755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.442655"
                                 y3="-0.273255"
                                 z3="-0.314136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.85762"
                                 y3="-0.119531"
                                 z3="-0.224886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.834411"
                                 y3="-1.325616"
                                 z3="-0.674797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.698136"
                                 y3="0.965239"
                                 z3="0.224322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.648348"
                                 y3="1.402262"
                                 z3="0.235286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.255554"
                                 y3="-1.282895"
                                 z3="-0.685564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.443077"
                                 y3="1.997511"
                                 z3="0.584179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.320466"
                                 y3="1.537913"
                                 z3="0.438943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.560636"
                                 y3="-0.84968"
                                 z3="-0.695326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.043616"
                                 y3="1.454917"
                                 z3="0.197058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.973115"
                                 y3="-0.829055"
                                 z3="-0.747144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.704445"
                                 y3="0.306397"
                                 z3="-0.308524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.811608"
                                 y3="-1.228495"
                                 z3="-0.699208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.124628"
                                 y3="1.83245"
                                 z3="0.563844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.824584"
                                 y3="-2.141542"
                                 z3="-1.043695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.834277"
                                 y3="1.497028"
                                 z3="1.413034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.823429"
                                 y3="2.186919"
                                 z3="-0.29623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.009719"
                                 y3="-1.733963"
                                 z3="-1.033872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.590865"
                                 y3="2.336467"
                                 z3="0.54051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.512389"
                                 y3="-1.701192"
                                 z3="-1.130398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.798316"
                                 y3="0.297377"
                                 z3="-0.359537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a23 a32" order="S"/>
                        </bondArray>
                        <formula concise="C16H9NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.1742999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H9NO6/c18-16-11(10-3-1-2-4-13(10)23-16)5-9-6-14-15(22-8-21-14)7-12(9)17(19)20/h1-7H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,12,15,17,19,8,10,9,14,16,11,13,18,7,4,5,6,1,2,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:32OOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;;s9;s1;s8s9;s2s11;s7s8;s8s11;s3s10;s13s14;s3s4s9;s1s2;s10;s16;s20;s21s22;s12;s15;s17;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.402788 0.000000 6.750472 8.400869 0.000000 4.517415 6.399657 2.321147 0.000000 6.234873 5.054343 8.005768 7.210746 0.000000 6.479803 6.061849 6.357192 6.045432 2.271158 0.000000 5.637948 4.931540 6.779576 6.048212 1.294128 1.297520 0.000000 3.777123 4.233963 4.752318 3.542254 3.702563 2.987119 2.593260 0.000000 5.610501 6.710575 2.384183 2.524400 5.629901 4.015345 4.400135 2.621654 0.000000 7.081057 8.117490 2.342257 3.602009 6.368939 4.481970 5.178121 3.932012 1.471431 0.000000 1.405853 2.321673 6.095670 4.084515 4.931982 5.079969 4.254263 2.434667 4.570926 6.027106 0.000000 5.029101 5.692036 3.748303 3.279236 4.269455 2.822427 3.036349 1.459696 1.387040 2.509884 3.783094 0.000000 2.314338 1.403486 7.205118 5.366121 4.061958 4.770332 3.705045 2.845635 5.376364 6.756137 1.415058 4.303947 0.000000 4.164250 3.745779 6.141336 4.981172 2.377854 2.414627 1.486225 1.451002 3.884062 5.011630 2.772269 2.534278 2.398007 0.000000 2.503225 3.639683 4.769911 2.939729 4.824137 4.396930 3.864930 1.437925 3.189918 4.653075 1.388389 2.531164 2.458025 2.464753 0.000000 7.611932 8.972384 1.420875 3.479814 7.725530 5.873564 6.519020 4.956206 2.335060 1.417283 6.748142 3.658647 7.672494 6.191140 5.364327 0.000000 3.627228 2.507390 7.255708 5.763173 2.682352 3.595070 2.425401 2.524800 5.131490 6.358282 2.443539 3.851503 1.388569 1.421826 2.882282 7.464710 0.000000 5.370571 6.958234 1.444149 1.245705 6.856896 5.410603 5.641308 3.404730 1.504668 2.369339 4.656654 2.638976 5.764880 4.834265 3.326004 2.310685 5.869450 0.000000 1.490039 1.493812 8.185406 5.987955 6.327464 7.028148 6.008464 4.697769 6.861685 8.325524 2.312935 6.087777 2.308183 4.646805 3.673595 8.972152 3.672239 6.780697 0.000000 8.131436 8.866512 3.661088 4.991260 6.264633 4.245956 5.183094 4.641292 2.648156 1.413657 6.955031 3.193646 7.468932 5.416038 5.638649 2.438231 6.829949 3.771959 9.266129 0.000000 8.999880 10.360209 2.497204 4.764310 8.825392 6.876873 7.651283 6.297507 3.682955 2.484156 8.144076 4.941330 9.049250 7.469856 6.759567 1.396784 8.783556 3.661714 10.367237 2.882142 0.000000 9.449406 10.269584 4.187163 5.959756 7.555536 5.517475 6.525818 6.040150 3.865936 2.430404 8.316753 4.584918 8.874574 6.825995 6.976304 2.774698 8.241405 4.714133 10.628601 1.413580 2.472450 0.000000 9.829828 10.937012 3.741139 5.867420 8.724730 6.697477 7.628263 6.738536 4.262487 2.820607 8.832671 5.293625 9.571912 7.722174 7.450920 2.392526 9.107667 4.670764 11.118634 2.466181 1.418240 1.420029 0.000000 5.902601 6.225010 4.414155 4.317999 3.763892 1.994373 2.561065 2.139737 2.073228 2.618478 4.573751 1.094025 4.822496 2.647913 3.458929 3.980108 4.067548 3.528874 6.822810 2.775008 5.090569 4.180908 5.142800 0.000000 2.810169 4.486939 3.984794 1.923958 5.814351 5.125380 4.777257 2.198617 2.917428 4.364545 2.166360 2.767891 3.449865 3.465747 1.093727 4.803573 3.975832 2.573086 4.208018 5.543557 6.190663 6.781207 7.051674 3.835843 0.000000 4.495972 2.846897 8.254786 6.841131 2.308463 3.830639 2.583571 3.503685 6.052794 7.187139 3.447905 4.715091 2.181759 2.182341 3.972625 8.368935 1.090564 6.894200 4.239607 7.505448 9.649817 8.900005 9.865865 4.737785 5.066218 0.000000 2.122671 2.124405 8.724594 6.495945 6.983463 7.617277 6.650487 5.373528 7.486279 8.949623 3.038327 6.746621 3.033680 5.322151 4.336300 9.555954 4.333809 7.341483 1.102055 9.910429 10.945726 11.263958 11.727040 7.487177 4.797335 4.828414 0.000000 2.123143 2.124052 8.695462 6.488548 6.887527 7.741195 6.665116 5.376075 7.462186 8.914840 3.036914 6.731759 3.031370 5.328553 4.333765 9.519073 4.334186 7.322097 1.102116 9.871214 10.902836 11.218947 11.680256 7.473363 4.790000 4.825936 1.843272 0.000000 8.065972 8.502753 4.534041 5.499735 5.386900 3.364595 4.390470 4.374874 2.992803 2.192112 6.790042 3.039985 7.100789 4.874554 5.570695 3.443038 6.291139 4.358480 9.070080 1.095481 3.977546 2.180824 3.456985 2.280174 5.689009 6.846454 9.728459 9.692365 0.000000 9.523645 11.058096 2.788330 5.102901 9.836943 7.915520 8.647753 7.121799 4.505526 3.471952 8.788627 5.834821 9.792427 8.367947 7.423595 2.176987 9.636501 4.161843 10.940985 3.975003 1.092964 3.472779 2.203393 6.089922 6.734421 10.545755 11.489117 11.445899 5.070442 0.000000 10.302060 10.948302 5.281502 7.004633 7.783436 5.769105 6.862800 6.753233 4.797190 3.424452 9.108078 5.329868 9.545610 7.370488 7.806202 3.869259 8.789179 5.760162 11.415138 2.173408 3.455851 1.094680 2.177792 4.744124 7.707598 9.347753 12.060036 12.013076 2.504745 4.370444 0.000000 10.909825 12.031440 4.655155 6.865685 9.698838 7.657809 8.634168 7.829604 5.355544 3.915600 9.925426 6.381388 10.664938 8.789623 8.542635 3.390705 10.182526 5.697336 12.208251 3.451241 2.174550 2.179551 1.095096 6.187434 8.122938 10.920733 12.812633 12.762555 4.351383 2.534938 2.498422 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4716990 0.1469592 0.1125281</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= 239 239 239 239 239 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 12246 NPrTT= 64771 LenC2= 10157 LenP2D= 32815.</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= 248 RedAO= T EigKep= 2.33D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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= 236 237 238 240 240 MxSgAt= 32 MxSgA2= 32.</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">-1119.25279198026</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.11231196442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.140480015842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.49810953904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.385797574615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.51859463883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020485099797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.66242874993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143834111095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.66158973398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000839015943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.68388938000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022299646016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.68555002920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001660649204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.68573064859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000180619390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.68575123264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020584041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.68575276591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001533270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.68574123823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011527675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.68574143125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000193018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.68574141215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000019099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.68574159046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000178309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.68574168447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.68574169000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.68574169018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.68574169024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.68574169025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-1119.68574169</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.116072463080e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.229890585617e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.188039008379e+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=484604228.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206102 IEndB=      206102 NGot=   939524096 MDV=   462638869</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638869 LenY=   462576924</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=  30876 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">-5.92412261e-01 1.02502028e+00 -1.25407662e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000591155 0.016948830 -0.001945065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010935519 -0.007809781 0.002547620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007883187 0.003308960 0.004012540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.068243490 0.019025415 0.035057915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.057285511 -0.075265327 0.026781056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.094672934 -0.009401969 -0.027324495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032857488 0.071289280 0.002195946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010640311 0.003235956 -0.003123322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028327282 0.016959604 0.013862652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003818988 0.008802263 0.011915466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006220358 -0.019398012 0.002852777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018617707 -0.018447252 -0.020987097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012976254 0.014544384 -0.003844004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016168233 0.001985217 0.000990955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004441439 0.001166249 0.000950603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005098279 -0.005267532 -0.007389367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002213911 -0.014627265 0.000617447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044468930 -0.017260919 -0.027432536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006403961 0.005479812 0.001078640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003215286 -0.005979520 -0.009273084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003573333 0.002384473 0.003414357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001041515 -0.008435255 -0.011932976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012633806 0.004152039 0.004397870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003380037 0.004634933 0.004596980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000213957 -0.000024279 -0.000348505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002135534 0.001901215 -0.000596107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005746585 0.003742218 -0.000838820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005258924 0.004180644 0.002688280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001208536 -0.002521999 -0.003397887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001255491 0.002288852 0.003190513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002602924 -0.001518020 -0.002359355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002778603 -0.000073217 -0.000358997</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.094672934</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020552239</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">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">-1119.71285379028</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.71297171223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000117921945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.71296515289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006559340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.71297261070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007457814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.71298776581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015155106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.71298477857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002987236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.71298814559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003367019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.71298819057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.71298836043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000169867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.71298838275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.71298838310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.71298838315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.71298838314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-1119.71298838</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.114761342242e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.142407565286e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.145005606333e+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=484604228.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206102 IEndB=      206102 NGot=   939524096 MDV=   462638869</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638869 LenY=   462576924</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=  30876 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">
                  <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="248">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                     <array dataType="xsd:string" dictRef="x:label" size="248">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 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 V V V V V V V V V 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="248">-18.849431 -18.847079 -18.830596 -18.808867 -18.807875 -18.787300 -14.220962 -10.051696 -10.048636 -10.012783 -10.010385 -9.997752 -9.982033 -9.975523 -9.961167 -9.956031 -9.951514 -9.942037 -9.939026 -9.931307 -9.930343 -9.929193 -9.924162 -1.116937 -1.068085 -1.034486 -0.985227 -0.970718 -0.960060 -0.840031 -0.804862 -0.773205 -0.762393 -0.736844 -0.697454 -0.687425 -0.683664 -0.658036 -0.620369 -0.602506 -0.578978 -0.574009 -0.555298 -0.534320 -0.511134 -0.510285 -0.497636 -0.494361 -0.474794 -0.469640 -0.455707 -0.452322 -0.441039 -0.437705 -0.430889 -0.424219 -0.423101 -0.413785 -0.398130 -0.395874 -0.391914 -0.374537 -0.357285 -0.355597 -0.354551 -0.350889 -0.344778 -0.343506 -0.340724 -0.318431 -0.311206 -0.293761 -0.277124 -0.269152 -0.262944 -0.252998 -0.244170 -0.237612 -0.228820 -0.212628 -0.155150 -0.125579 -0.066779 -0.060451 -0.047935 -0.042390 -0.007184 0.018710 0.025819 0.036189 0.057554 0.061822 0.075940 0.076544 0.080763 0.092796 0.104057 0.117120 0.122825 0.130892 0.136716 0.140474 0.150129 0.153191 0.154714 0.164536 0.167794 0.182427 0.193509 0.201456 0.202383 0.209458 0.216884 0.218086 0.222200 0.227655 0.234304 0.245014 0.247417 0.256532 0.260253 0.262667 0.273514 0.276826 0.286772 0.292712 0.298293 0.300920 0.312668 0.319147 0.324157 0.328836 0.339319 0.346409 0.347745 0.350780 0.353931 0.361388 0.367735 0.369960 0.375799 0.385598 0.386546 0.390549 0.395814 0.400044 0.406273 0.414382 0.418763 0.423775 0.440344 0.452954 0.458547 0.465398 0.471728 0.489686 0.500092 0.513387 0.518211 0.528767 0.536291 0.539997 0.552272 0.567588 0.585262 0.591015 0.598748 0.604403 0.617718 0.634253 0.646081 0.657746 0.671093 0.686732 0.698235 0.710713 0.718961 0.729503 0.738128 0.751507 0.756045 0.783019 0.788954 0.800165 0.801494 0.805368 0.834740 0.849415 0.866102 0.882164 0.885801 0.903750 0.916012 0.928897 0.942590 0.955142 0.967643 0.985977 0.994832 1.027128 1.037610 1.054345 1.058255 1.089747 1.103787 1.111400 1.134257 1.142157 1.158714 1.177863 1.186175 1.231477 1.244576 1.271565 1.320182 1.358087 1.381051 1.417797 1.457248 1.579097 1.698712 1.724540 1.729362 1.760086 1.829796 22.213632 22.373667 22.427070 22.459577 22.504910 22.513588 22.533359 22.551154 22.574246 22.631260 22.653709 22.678373 22.698210 22.746472 22.756953 22.784112 31.327889 41.444764 41.495365 41.508488 41.516072 41.543657 41.560413</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="248">29.116015 29.115964 29.115101 29.116670 29.116758 29.116015 22.047327 15.955731 15.959381 15.952931 15.952804 15.954622 15.953226 15.955130 15.953281 15.952898 15.952502 15.952040 15.951643 15.954867 15.956267 15.954709 15.955973 2.486884 2.311591 2.458607 2.819331 2.736057 2.814611 1.607549 1.620368 1.633596 1.872445 1.700992 1.722542 1.809471 1.865345 1.802427 1.939974 1.614822 1.840332 1.968703 1.595222 1.617070 2.101225 1.672810 1.558791 1.209337 1.731042 1.442389 2.227762 1.831314 1.959762 1.586804 1.392244 1.504160 1.665556 1.313227 1.471166 1.667026 1.776354 1.767965 1.814167 1.538622 1.776486 2.531850 1.609449 1.751087 1.396795 1.820992 1.712412 1.449583 2.364681 1.897696 2.002514 2.437809 2.339134 1.689241 1.807289 1.712134 2.196386 2.061500 1.729560 1.652444 1.919104 1.678289 2.238542 2.482592 1.999113 2.762156 2.363345 2.510581 1.764331 1.802471 1.876800 1.615469 1.927789 1.306811 1.917835 1.326204 1.921251 1.718769 2.250483 1.662513 2.022861 1.943809 2.023375 1.722517 2.970736 1.475117 1.298027 1.629229 1.467531 1.702419 1.537774 1.281305 1.921950 1.549560 1.787964 1.775227 1.438514 1.759272 1.752676 1.517468 1.600720 1.357908 1.376713 1.591290 1.393156 2.112136 1.646286 1.620758 1.983877 1.769164 2.065950 1.690042 1.805994 1.448002 2.245799 2.130914 1.926439 2.221714 2.228324 1.666803 1.578572 2.257129 2.216878 2.297703 2.213082 1.506242 2.257486 1.516812 2.441346 1.619696 2.151861 1.578194 1.962852 2.003017 2.157067 2.732722 2.378627 2.297875 2.217148 1.982015 3.452628 2.581816 2.422192 2.562237 2.758104 2.222170 2.283847 2.409563 2.352711 2.344525 2.788060 2.705483 2.525232 2.428303 2.607559 2.508513 2.248176 2.636002 2.481304 2.405903 2.640872 2.707069 2.540199 2.384737 2.570940 2.571724 2.737738 2.856170 2.733013 2.754894 2.810067 2.814789 2.789282 2.732718 2.893287 2.910176 2.877855 2.609114 2.879195 2.965171 2.895383 2.874933 2.908585 2.778576 2.944828 2.982616 3.061057 3.146002 2.943721 2.911839 3.035069 3.742039 3.073721 3.112966 3.025259 4.610343 5.323415 5.415629 5.322380 5.453539 5.156374 57.411006 57.405224 57.391419 57.407442 57.403080 57.407347 57.402321 57.409851 57.400188 57.404960 57.397444 57.399642 57.398375 57.397296 57.383816 57.387019 80.066836 105.851423 105.844277 105.839475 105.844381 105.838626 105.838101</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.114761342242D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9454S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-27T07:40:06.000+01:00</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.227770 -0.237682 -0.244332 -0.137543 -0.177102 -0.181612 0.037677 0.321641 0.198077 0.175766 0.171588 -0.357993 0.229099 0.188547 -0.438091 0.195021 -0.523512 0.064576 -0.219344 -0.372737 -0.364207 -0.252747 -0.201816 0.275648 0.290651 0.305418 0.253646 0.250253 0.245745 0.263573 0.233547 0.236017</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="75">-18.78730 -14.22096 -10.05170 -10.04864 -10.01278 -10.01039 -9.99775 -9.98203 -9.97552 -9.96117 -9.95603 -9.95151 -9.94204 -9.93903 -9.93131 -9.93034 -9.92919 -9.92416 -1.11694 -1.06808 -1.03449 -0.98523 -0.97072 -0.96006 -0.84003 -0.80486 -0.77321 -0.76239 -0.73684 -0.69745 -0.68743 -0.68366 -0.65804 -0.62037 -0.60251 -0.57898 -0.57401 -0.55530 -0.53432 -0.51113 -0.51028 -0.49764 -0.49436 -0.47479 -0.46964 -0.45571 -0.45232 -0.44104 -0.43771 -0.43089 -0.42422 -0.42310 -0.41378 -0.39813 -0.39587 -0.39191 -0.37454 -0.35728 -0.35560 -0.35455 -0.35089 -0.34478 -0.34351 -0.34072 -0.31843 -0.31121 -0.29376 -0.27712 -0.26915 -0.26294 -0.25300 -0.24417 -0.23761 -0.22882 -0.21263</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.15515 -0.12558 -0.06678 -0.06045 -0.04793 -0.04239 -0.00718 0.01871 0.02582 0.03619 0.05755 0.06182 0.07594 0.07654 0.08076 0.09280 0.10406 0.11712 0.12283 0.13089 0.13672 0.14047 0.15013 0.15319 0.15471 0.16454 0.16779 0.18243 0.19351 0.20146 0.20238 0.20946 0.21688 0.21809 0.22220 0.22765 0.23430 0.24501 0.24742 0.25653 0.26025 0.26267 0.27351 0.27683 0.28677 0.29271 0.29829 0.30092 0.31267 0.31915 0.32416 0.32884 0.33932 0.34641 0.34775 0.35078 0.35393 0.36139 0.36774 0.36996 0.37580 0.38560 0.38655 0.39055 0.39581 0.40004 0.40627 0.41438 0.41876 0.42377 0.44034 0.45295 0.45855 0.46540 0.47173 0.48969 0.50009 0.51339 0.51821 0.52877 0.53629 0.54000 0.55227 0.56759 0.58526 0.59101 0.59875 0.60440 0.61772 0.63425 0.64608 0.65775 0.67109 0.68673 0.69823 0.71071 0.71896 0.72950 0.73813 0.75151 0.75605 0.78302 0.78895 0.80017 0.80149 0.80537 0.83474 0.84942 0.86610 0.88216 0.88580 0.90375 0.91601 0.92890 0.94259 0.95514 0.96764 0.98598 0.99483 1.02713 1.03761 1.05434 1.05825 1.08975 1.10379 1.11140 1.13426 1.14216 1.15871 1.17786 1.18618 1.23148 1.24458 1.27157 1.32018 1.35809 1.38105 1.41780 1.45725 1.57910 1.69871 1.72454 1.72936 1.76009 1.82980 22.21363 22.37367 22.42707 22.45958 22.50491 22.51359 22.53336 22.55115 22.57425 22.63126 22.65371 22.67837 22.69821 22.74647 22.75695 22.78411 31.32789 41.44476 41.49536 41.50849 41.51607 41.54366 41.56041</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="248">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="248">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|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|V|V|V|V|V|V|V|V|V|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="248">-18.84943 -18.84708 -18.83060 -18.80887 -18.80788 -18.78730 -14.22096 -10.05170 -10.04864 -10.01278 -10.01039 -9.99775 -9.98203 -9.97552 -9.96117 -9.95603 -9.95151 -9.94204 -9.93903 -9.93131 -9.93034 -9.92919 -9.92416 -1.11694 -1.06808 -1.03449 -0.98523 -0.97072 -0.96006 -0.84003 -0.80486 -0.77321 -0.76239 -0.73684 -0.69745 -0.68743 -0.68366 -0.65804 -0.62037 -0.60251 -0.57898 -0.57401 -0.55530 -0.53432 -0.51113 -0.51028 -0.49764 -0.49436 -0.47479 -0.46964 -0.45571 -0.45232 -0.44104 -0.43771 -0.43089 -0.42422 -0.42310 -0.41378 -0.39813 -0.39587 -0.39191 -0.37454 -0.35728 -0.35560 -0.35455 -0.35089 -0.34478 -0.34351 -0.34072 -0.31843 -0.31121 -0.29376 -0.27712 -0.26915 -0.26294 -0.25300 -0.24417 -0.23761 -0.22882 -0.21263 -0.15515 -0.12558 -0.06678 -0.06045 -0.04793 -0.04239 -0.00718 0.01871 0.02582 0.03619 0.05755 0.06182 0.07594 0.07654 0.08076 0.09280 0.10406 0.11712 0.12283 0.13089 0.13672 0.14047 0.15013 0.15319 0.15471 0.16454 0.16779 0.18243 0.19351 0.20146 0.20238 0.20946 0.21688 0.21809 0.22220 0.22765 0.23430 0.24501 0.24742 0.25653 0.26025 0.26267 0.27351 0.27683 0.28677 0.29271 0.29829 0.30092 0.31267 0.31915 0.32416 0.32884 0.33932 0.34641 0.34775 0.35078 0.35393 0.36139 0.36774 0.36996 0.37580 0.38560 0.38655 0.39055 0.39581 0.40004 0.40627 0.41438 0.41876 0.42377 0.44034 0.45295 0.45855 0.46540 0.47173 0.48969 0.50009 0.51339 0.51821 0.52877 0.53629 0.54000 0.55227 0.56759 0.58526 0.59101 0.59875 0.60440 0.61772 0.63425 0.64608 0.65775 0.67109 0.68673 0.69823 0.71071 0.71896 0.72950 0.73813 0.75151 0.75605 0.78302 0.78895 0.80017 0.80149 0.80537 0.83474 0.84942 0.86610 0.88216 0.88580 0.90375 0.91601 0.92890 0.94259 0.95514 0.96764 0.98598 0.99483 1.02713 1.03761 1.05434 1.05825 1.08975 1.10379 1.11140 1.13426 1.14216 1.15871 1.17786 1.18618 1.23148 1.24458 1.27157 1.32018 1.35809 1.38105 1.41780 1.45725 1.57910 1.69871 1.72454 1.72936 1.76009 1.82980 22.21363 22.37367 22.42707 22.45958 22.50491 22.51359 22.53336 22.55115 22.57425 22.63126 22.65371 22.67837 22.69821 22.74647 22.75695 22.78411 31.32789 41.44476 41.49536 41.50849 41.51607 41.54366 41.56041</array>
                        <matrix cols="248"
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">32  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="248">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="248">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32  H  1S|2S</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="248">1.13242 0.85922 0.95691 0.91014 0.95530 1.15564 1.29228 0.16091 0.36783 0.44639 1.13242 0.85922 0.95632 0.91085 1.06529 1.06078 1.27758 0.29180 0.26013 0.43026 1.13245 0.85916 0.95973 0.90539 0.99806 1.17377 1.23146 0.18038 0.35910 0.44431 1.13252 0.85911 0.97554 0.87330 1.15974 1.17758 1.03969 0.29886 0.34040 0.35963 1.13276 0.85882 0.99168 0.93148 1.14644 1.15628 0.98243 0.33634 0.35262 0.30746 1.13275 0.85884 0.98843 0.93576 0.90271 1.26091 1.12665 0.20974 0.41843 0.38982 1.15967 0.83049 0.89200 0.65628 0.95155 0.98891 0.96411 0.10962 0.19850 0.23343 1.17435 0.81383 0.75072 0.46265 0.91254 0.88461 0.79964 -0.14691 -0.26672 0.13725 1.17432 0.81381 0.74616 0.47280 0.92523 0.86607 0.81764 -0.10416 -0.03269 0.19522 1.17427 0.81384 0.74836 0.45437 0.89775 0.90997 0.83109 -0.10398 -0.08953 0.18346 1.17439 0.81382 0.77419 0.33554 0.94000 0.79646 0.82605 -0.03666 0.06148 0.17620 1.17436 0.81375 0.75087 0.63351 0.91165 0.94593 0.74859 -0.02928 0.16999 0.21256 1.17437 0.81388 0.77291 0.32625 0.75740 0.95340 0.85772 -0.00827 -0.02095 0.16218 1.17437 0.81383 0.75361 0.46544 0.91081 0.80172 0.84851 -0.09090 -0.04664 0.18416 1.17430 0.81387 0.74807 0.61201 0.91196 0.93907 0.78703 0.09931 0.16801 0.21268 1.17440 0.81380 0.77047 0.35675 0.92245 0.80693 0.81971 -0.10843 0.07793 0.18012 1.17428 0.81402 0.74508 0.59967 0.91060 0.92835 0.80802 0.17461 0.16473 0.20787 1.17462 0.81375 0.79923 0.28521 0.78930 0.88250 0.76878 0.06068 0.14959 0.15804 1.17463 0.81396 0.78007 0.62746 0.77184 0.73041 0.98714 0.05314 0.07361 0.19280 1.17437 0.81403 0.75146 0.56515 0.92487 0.90728 0.78074 0.07828 0.14619 0.21198 1.17433 0.81412 0.74901 0.55242 0.90724 0.92198 0.80484 0.08099 0.12706 0.21823 1.17440 0.81414 0.75312 0.53259 0.91105 0.90737 0.78891 0.01780 0.12156 0.22763 1.17444 0.81415 0.75762 0.53691 0.94434 0.88094 0.76769 0.13770 -0.00926 0.19916 0.50719 0.22024 0.49332 0.16878 0.50038 0.19132 0.51265 0.23420 0.51260 0.23404 0.51361 0.23316 0.51024 0.22868 0.51463 0.25022 0.51455 0.24897</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.237053 -0.244657 -0.243818 -0.216359 -0.196312 -0.224044 0.015448 0.478030 0.125607 0.180401 0.138539 -0.331914 0.211127 0.185082 -0.466308 0.185874 -0.527242 0.118287 -0.205059 -0.354352 -0.350224 -0.248565 -0.203693 0.272570 0.337895 0.308304 0.253153 0.253354 0.253222 0.261078 0.235152 0.236478</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.60322423e-01 3.92014661e-01 3.13996058e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.4242 0.9964 0.0798</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7400</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.6691 -7.7571 -8.0559</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">37.1144 -26.8835 -10.2309 -13.6691 -7.7571 -8.0559</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-2.6369 -36.2726 76.6315 -1.2980 48.8720 37.7054 -8.8815 -9.5602 28.9421 16.0232</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7017.7477 -2620.1679 -512.9421 -594.7843 -204.3186 -332.5963 -552.2213 -19.4489 -427.0492 -1685.5887 -1576.8451 -525.6400 -76.0086 -50.2589 -127.4379</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">-1119.7129884</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.678E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.038E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">27.5936383,-19.9872192,-7.6064191,-10.1626729,-5.7672267,-5.9893734</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H9N1O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5603224 0.3920147 0.0313996</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="-3.92708805"
                        y3="2.02414613"
                        z3="0.64458618">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000119734 -0.000009651 0.000037630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000024876 -0.000070239 -0.000039322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000099463 -0.000025383 0.000027335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000084963 0.000001768 0.000030596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000021359 0.000017561 -0.000005943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000022166 0.000002926 0.000007938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000004063 0.000003523 0.000001507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000044556 0.000005052 0.000047977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000033257 -0.000102372 0.000053059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000022377 0.000002245 -0.000028667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000067588 -0.000022333 -0.000028687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000028306 0.000026837 -0.000081316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000058288 0.000019220 0.000018594</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.13" size="3">0.000019432 -0.000009319 0.000025735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000069351 0.000008495 0.000009357</array>
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000024574 0.000005465 0.000038363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000024266 0.000021549 0.000005586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000024085 0.000015157 -0.000004180</array>
                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                        x3="-5.22987977"
                        y3="0.15519397"
                        z3="-0.11905019"/>
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                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.1742999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H9NO6/c18-16-11(10-3-1-2-4-13(10)23-16)5-9-6-14-15(22-8-21-14)7-12(9)17(19)20/h1-7H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,12,15,17,19,8,10,9,14,16,11,13,18,7,4,5,6,1,2,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:32OOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;;s9;s1;s8s9;s2s11;s7s8;s8s11;s3s10;s13s14;s3s4s9;s1s2;s10;s16;s20;s21s22;s12;s15;s17;s19;s19;s20;s21;s22;s23;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264169</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Feb-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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H9NO6)]</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="-3.92709"
                        y3="2.02415"
                        z3="0.64459"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.22988"
                        y3="0.15519"
                        z3="-0.11905"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.80982"
                        y3="2.44696"
                        z3="0.70896"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.5209"
                        y3="2.75589"
                        z3="0.93948"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.05511"
                        y3="-3.35002"
                        z3="-1.9025"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.09911"
                        y3="-2.99977"
                        z3="-0.80272"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.28844"
                        y3="-2.62104"
                        z3="-1.15715"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.01356"
                        y3="-0.21377"
                        z3="-0.23276"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.46416"
                        y3="0.61013"
                        z3="0.00215"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.88617"
                        y3="0.28768"
                        z3="-0.1954"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.08646"
                        y3="0.97844"
                        z3="0.22476"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.44266"
                        y3="-0.27326"
                        z3="-0.31414"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.85762"
                        y3="-0.11953"
                        z3="-0.22489"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.83441"
                        y3="-1.32562"
                        z3="-0.6748"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.69814"
                        y3="0.96524"
                        z3="0.22432"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.64835"
                        y3="1.40226"
                        z3="0.23529"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.25555"
                        y3="-1.2829"
                        z3="-0.68556"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.44308"
                        y3="1.99751"
                        z3="0.58418"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.32047"
                        y3="1.53791"
                        z3="0.43894"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.56064"
                        y3="-0.84968"
                        z3="-0.69533"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.04362"
                        y3="1.45492"
                        z3="0.19706"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.97311"
                        y3="-0.82906"
                        z3="-0.74714"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.70445"
                        y3="0.3064"
                        z3="-0.30852"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.81161"
                        y3="-1.2285"
                        z3="-0.69921"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.12463"
                        y3="1.83245"
                        z3="0.56384"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.82458"
                        y3="-2.14154"
                        z3="-1.0437"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.83428"
                        y3="1.49703"
                        z3="1.41303"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.82343"
                        y3="2.18692"
                        z3="-0.29623"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.00972"
                        y3="-1.73396"
                        z3="-1.03387"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.59086"
                        y3="2.33647"
                        z3="0.54051"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.51239"
                        y3="-1.70119"
                        z3="-1.1304"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.79832"
                        y3="0.29738"
                        z3="-0.35954"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
               </bondArray>
               <formula concise="C16H9NO6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.1742999999998</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/C16H9NO6/c18-16-11(10-3-1-2-4-13(10)23-16)5-9-6-14-15(22-8-21-14)7-12(9)17(19)20/h1-7H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,12,15,17,19,8,10,9,14,16,11,13,18,7,4,5,6,1,2,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:32OOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;;s9;s1;s8s9;s2s11;s7s8;s8s11;s3s10;s13s14;s3s4s9;s1s2;s10;s16;s20;s21s22;s12;s15;s17;s19;s19;s20;s21;s22;s23;/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-5654.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=000264169-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000264169</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 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">0.000102 0.000041 0.014469 0.004078</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">-8.876845e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1762.9276585399</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">588</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="-3.927088"
                                 y3="2.024146"
                                 z3="0.644586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.22988"
                                 y3="0.155194"
                                 z3="-0.11905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.809822"
                                 y3="2.446958"
                                 z3="0.708961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.520904"
                                 y3="2.755888"
                                 z3="0.939481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.055113"
                                 y3="-3.350021"
                                 z3="-1.902504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.099108"
                                 y3="-2.999768"
                                 z3="-0.80272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.288435"
                                 y3="-2.621035"
                                 z3="-1.157151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.013557"
                                 y3="-0.213766"
                                 z3="-0.232763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.46416"
                                 y3="0.610133"
                                 z3="0.002145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.88617"
                                 y3="0.287682"
                                 z3="-0.195395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.086462"
                                 y3="0.978435"
                                 z3="0.224755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.442655"
                                 y3="-0.273255"
                                 z3="-0.314136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.85762"
                                 y3="-0.119531"
                                 z3="-0.224886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.834411"
                                 y3="-1.325616"
                                 z3="-0.674797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.698136"
                                 y3="0.965239"
                                 z3="0.224322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.648348"
                                 y3="1.402262"
                                 z3="0.235286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.255554"
                                 y3="-1.282895"
                                 z3="-0.685564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.443077"
                                 y3="1.997511"
                                 z3="0.584179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.320466"
                                 y3="1.537913"
                                 z3="0.438943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.560636"
                                 y3="-0.84968"
                                 z3="-0.695326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.043616"
                                 y3="1.454917"
                                 z3="0.197058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.973115"
                                 y3="-0.829055"
                                 z3="-0.747144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.704445"
                                 y3="0.306397"
                                 z3="-0.308524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.811608"
                                 y3="-1.228495"
                                 z3="-0.699208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.124628"
                                 y3="1.83245"
                                 z3="0.563844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.824584"
                                 y3="-2.141542"
                                 z3="-1.043695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.834277"
                                 y3="1.497028"
                                 z3="1.413034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.823429"
                                 y3="2.186919"
                                 z3="-0.29623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.009719"
                                 y3="-1.733963"
                                 z3="-1.033872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.590865"
                                 y3="2.336467"
                                 z3="0.54051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.512389"
                                 y3="-1.701192"
                                 z3="-1.130398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.798316"
                                 y3="0.297377"
                                 z3="-0.359537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a23 a32" order="S"/>
                        </bondArray>
                        <formula concise="C16H9NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.1742999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H9NO6/c18-16-11(10-3-1-2-4-13(10)23-16)5-9-6-14-15(22-8-21-14)7-12(9)17(19)20/h1-7H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,12,15,17,19,8,10,9,14,16,11,13,18,7,4,5,6,1,2,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:32OOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;;s9;s1;s8s9;s2s11;s7s8;s8s11;s3s10;s13s14;s3s4s9;s1s2;s10;s16;s20;s21s22;s12;s15;s17;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.402788 0.000000 6.750472 8.400869 0.000000 4.517415 6.399657 2.321147 0.000000 6.234872 5.054343 8.005767 7.210747 0.000000 6.479802 6.061849 6.357191 6.045433 2.271158 0.000000 5.637948 4.931540 6.779575 6.048212 1.294128 1.297520 0.000000 3.777122 4.233963 4.752318 3.542255 3.702563 2.987118 2.593260 0.000000 5.610501 6.710576 2.384181 2.524400 5.629901 4.015346 4.400136 2.621655 0.000000 7.081056 8.117490 2.342256 3.602009 6.368939 4.481970 5.178121 3.932012 1.471431 0.000000 1.405853 2.321674 6.095669 4.084515 4.931982 5.079969 4.254263 2.434667 4.570926 6.027105 0.000000 5.029101 5.692037 3.748302 3.279236 4.269455 2.822427 3.036349 1.459697 1.387040 2.509884 3.783094 0.000000 2.314338 1.403486 7.205118 5.366121 4.061958 4.770332 3.705044 2.845635 5.376364 6.756138 1.415059 4.303947 0.000000 4.164250 3.745779 6.141335 4.981172 2.377854 2.414627 1.486225 1.451002 3.884063 5.011631 2.772269 2.534279 2.398007 0.000000 2.503224 3.639683 4.769911 2.939730 4.824136 4.396929 3.864930 1.437925 3.189918 4.653075 1.388389 2.531164 2.458025 2.464752 0.000000 7.611931 8.972383 1.420874 3.479813 7.725530 5.873564 6.519020 4.956206 2.335059 1.417283 6.748141 3.658646 7.672494 6.191140 5.364327 0.000000 3.627227 2.507389 7.255707 5.763174 2.682352 3.595070 2.425401 2.524800 5.131491 6.358282 2.443540 3.851504 1.388569 1.421826 2.882282 7.464710 0.000000 5.370571 6.958234 1.444149 1.245704 6.856896 5.410603 5.641308 3.404731 1.504668 2.369339 4.656654 2.638976 5.764880 4.834265 3.326004 2.310686 5.869450 0.000000 1.490038 1.493812 8.185405 5.987955 6.327464 7.028147 6.008464 4.697769 6.861685 8.325523 2.312935 6.087776 2.308183 4.646805 3.673594 8.972151 3.672238 6.780696 0.000000 8.131436 8.866512 3.661088 4.991261 6.264633 4.245955 5.183095 4.641292 2.648156 1.413658 6.955032 3.193646 7.468933 5.416038 5.638649 2.438232 6.829950 3.771960 9.266129 0.000000 8.999880 10.360209 2.497204 4.764309 8.825392 6.876873 7.651283 6.297507 3.682955 2.484156 8.144076 4.941330 9.049250 7.469856 6.759567 1.396784 8.783556 3.661714 10.367236 2.882143 0.000000 9.449406 10.269584 4.187164 5.959757 7.555535 5.517475 6.525818 6.040150 3.865936 2.430405 8.316754 4.584918 8.874574 6.825996 6.976305 2.774699 8.241405 4.714135 10.628601 1.413580 2.472451 0.000000 9.829827 10.937012 3.741139 5.867420 8.724730 6.697476 7.628263 6.738535 4.262486 2.820607 8.832670 5.293625 9.571912 7.722174 7.450920 2.392527 9.107667 4.670765 11.118633 2.466181 1.418241 1.420029 0.000000 5.902601 6.225011 4.414154 4.317999 3.763892 1.994374 2.561066 2.139737 2.073228 2.618478 4.573751 1.094025 4.822497 2.647913 3.458929 3.980107 4.067549 3.528874 6.822810 2.775008 5.090568 4.180908 5.142799 0.000000 2.810169 4.486939 3.984793 1.923959 5.814351 5.125380 4.777257 2.198618 2.917428 4.364545 2.166360 2.767891 3.449865 3.465747 1.093728 4.803573 3.975832 2.573085 4.208017 5.543557 6.190662 6.781207 7.051674 3.835843 0.000000 4.495971 2.846897 8.254785 6.841131 2.308463 3.830639 2.583571 3.503684 6.052794 7.187139 3.447905 4.715091 2.181758 2.182340 3.972623 8.368934 1.090563 6.894199 4.239607 7.505448 9.649816 8.900004 9.865864 4.737785 5.066217 0.000000 2.122672 2.124405 8.724594 6.495945 6.983463 7.617277 6.650487 5.373528 7.486279 8.949623 3.038327 6.746621 3.033681 5.322150 4.336300 9.555954 4.333809 7.341482 1.102056 9.910429 10.945726 11.263958 11.727040 7.487178 4.797335 4.828413 0.000000 2.123144 2.124053 8.695462 6.488549 6.887527 7.741195 6.665116 5.376075 7.462187 8.914841 3.036914 6.731759 3.031370 5.328553 4.333765 9.519073 4.334186 7.322097 1.102116 9.871215 10.902836 11.218948 11.680257 7.473363 4.790001 4.825936 1.843272 0.000000 8.065971 8.502753 4.534041 5.499735 5.386900 3.364595 4.390469 4.374874 2.992803 2.192112 6.790042 3.039984 7.100788 4.874554 5.570695 3.443039 6.291139 4.358481 9.070079 1.095481 3.977547 2.180824 3.456985 2.280173 5.689009 6.846453 9.728459 9.692365 0.000000 9.523645 11.058096 2.788330 5.102901 9.836943 7.915520 8.647754 7.121800 4.505526 3.471952 8.788627 5.834821 9.792427 8.367948 7.423596 2.176987 9.636502 4.161844 10.940985 3.975004 1.092964 3.472779 2.203394 6.089922 6.734421 10.545755 11.489118 11.445899 5.070443 0.000000 10.302060 10.948303 5.281502 7.004633 7.783436 5.769105 6.862801 6.753233 4.797190 3.424453 9.108078 5.329868 9.545610 7.370488 7.806202 3.869259 8.789179 5.760163 11.415138 2.173407 3.455852 1.094679 2.177792 4.744124 7.707599 9.347753 12.060037 12.013077 2.504745 4.370444 0.000000 10.909825 12.031440 4.655155 6.865685 9.698838 7.657809 8.634168 7.829604 5.355544 3.915600 9.925426 6.381388 10.664939 8.789623 8.542636 3.390705 10.182527 5.697336 12.208250 3.451241 2.174550 2.179552 1.095097 6.187434 8.122938 10.920733 12.812633 12.762556 4.351383 2.534938 2.498422 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H9NO6</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="3.681159"
                                 y3="-2.350657"
                                 z3="-0.005322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.129432"
                                 y3="-0.434132"
                                 z3="-0.058483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.068727"
                                 y3="-2.266622"
                                 z3="0.023763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.812232"
                                 y3="-2.807316"
                                 z3="0.08379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.247485"
                                 y3="3.705421"
                                 z3="-0.382318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.25959"
                                 y3="3.124081"
                                 z3="0.549601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.420312"
                                 y3="2.81372"
                                 z3="0.059746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.954542"
                                 y3="0.262661"
                                 z3="0.047416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.580716"
                                 y3="-0.403833"
                                 z3="0.010997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.972147"
                                 y3="0.073041"
                                 z3="-0.029268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.926448"
                                 y3="-1.164572"
                                 z3="0.000595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.492084"
                                 y3="0.455631"
                                 z3="0.02002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.783066"
                                 y3="-0.038715"
                                 z3="-0.031693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.861686"
                                 y3="1.394938"
                                 z3="0.026362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.543188"
                                 y3="-1.049145"
                                 z3="0.030425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.820879"
                                 y3="-1.06198"
                                 z3="-0.020854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.275543"
                                 y3="1.253764"
                                 z3="-0.025263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.670671"
                                 y3="-1.905391"
                                 z3="0.046484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.109371"
                                 y3="-1.927748"
                                 z3="-0.044951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.553433"
                                 y3="1.36109"
                                 z3="-0.067538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.21567"
                                 y3="-0.993355"
                                 z3="-0.050098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.962821"
                                 y3="1.465678"
                                 z3="-0.097437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.782456"
                                 y3="0.3061"
                                 z3="-0.089808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.783706"
                                 y3="1.510067"
                                 z3="0.016666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.902234"
                                 y3="-1.935324"
                                 z3="0.040735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.911571"
                                 y3="2.13912"
                                 z3="-0.055938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.614968"
                                 y3="-2.283492"
                                 z3="0.867379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.569094"
                                 y3="-2.299024"
                                 z3="-0.975256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.93372"
                                 y3="2.264432"
                                 z3="-0.070299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.831568"
                                 y3="-1.896224"
                                 z3="-0.041839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.43058"
                                 y3="2.454966"
                                 z3="-0.126287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.87193"
                                 y3="0.414263"
                                 z3="-0.11398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a23 a32" order="S"/>
                        </bondArray>
                        <formula concise="C16H9NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.1742999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H9NO6/c18-16-11(10-3-1-2-4-13(10)23-16)5-9-6-14-15(22-8-21-14)7-12(9)17(19)20/h1-7H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,21,12,15,17,19,8,10,9,14,16,11,13,18,7,4,5,6,1,2,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:32OOOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;;s9;s1;s8s9;s2s11;s7s8;s8s11;s3s10;s13s14;s3s4s9;s1s2;s10;s16;s20;s21s22;s12;s15;s17;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4716990 0.1469592 0.1125281</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= 12246 NPrTT= 64771 LenC2= 10157 LenP2D= 32815.</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= 248 RedAO= T EigKep= 2.33D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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= 240 240 240 240 240 MxSgAt= 32 MxSgA2= 32.</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">-1119.25931962593</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.27174798168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012428355752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.95516231276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.316585668929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.38453724282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.429374930059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.48191088365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097373640839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.49522123798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013310354329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.54229407355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047072835565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.70526580777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162971734217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.70988263939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004616831623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.71248491416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002602274767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.71276942594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000284511788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.71281108421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041658268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.71284573379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034649583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.71285497048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009236688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.71287164617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016675689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.71287963961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007993440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.71299405003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114410424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.71299072493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003325102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.71299444939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003724453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.71299452594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.71299466888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.71299472216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.71299472482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.71299472491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.71299472497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.71299472497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1119.71299472</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">26</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.114761442061e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.142407854974e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.145005759649e+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=484604632.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206506 IEndB=      206506 NGot=   939524096 MDV=   462638465</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638465 LenY=   462576520</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=  30876 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523524 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=484407936.</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= 30876 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 1.36D-14 1.01D-09 XBig12= 2.49D+03 3.43D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 1.36D-14 1.01D-09 XBig12= 9.00D+02 7.30D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 1.36D-14 1.01D-09 XBig12= 3.17D+00 1.64D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 1.36D-14 1.01D-09 XBig12= 4.29D-03 5.95D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 4 Test12= 1.36D-14 1.01D-09 XBig12= 1.22D-06 7.54D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">28 vectors produced by pass 5 Test12= 1.36D-14 1.01D-09 XBig12= 1.33D-10 1.42D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.36D-14 1.01D-09 XBig12= 1.86D-14 1.87D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 507 with 99 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 259.97 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">454.211 -1.268 244.522 -3.431 -2.088 81.175</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1022.336 81.532 662.637 -32.492 -11.305 134.957</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">PT2808.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-27T07:51:57.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-18.84943 -18.84708 -18.83059 -18.80886 -18.80788 -18.78729 -14.22096 -10.05169 -10.04864 -10.01278 -10.01038 -9.99775 -9.98203 -9.97553 -9.96117 -9.95603 -9.95151 -9.94203 -9.93903 -9.93131 -9.93034 -9.92919 -9.92416 -1.11694 -1.06808 -1.03448 -0.98523 -0.97072 -0.96006 -0.84003 -0.80487 -0.77321 -0.76239 -0.73685 -0.69745 -0.68742 -0.68366 -0.65804 -0.62037 -0.60251 -0.57898 -0.57401 -0.55530 -0.53432 -0.51113 -0.51028 -0.49764 -0.49436 -0.47479 -0.46964 -0.45571 -0.45232 -0.44104 -0.43771 -0.43089 -0.42422 -0.42310 -0.41378 -0.39813 -0.39587 -0.39191 -0.37454 -0.35728 -0.35559 -0.35455 -0.35089 -0.34478 -0.34350 -0.34072 -0.31843 -0.31120 -0.29376 -0.27712 -0.26915 -0.26294 -0.25300 -0.24417 -0.23761 -0.22882 -0.21263</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.15515 -0.12558 -0.06678 -0.06045 -0.04793 -0.04239 -0.00718 0.01871 0.02582 0.03619 0.05756 0.06183 0.07594 0.07654 0.08079 0.09280 0.10406 0.11712 0.12283 0.13089 0.13673 0.14048 0.15013 0.15319 0.15475 0.16454 0.16779 0.18242 0.19351 0.20143 0.20234 0.20945 0.21690 0.21809 0.22221 0.22769 0.23432 0.24503 0.24742 0.25654 0.26025 0.26267 0.27353 0.27685 0.28680 0.29270 0.29830 0.30094 0.31268 0.31915 0.32417 0.32885 0.33932 0.34642 0.34775 0.35080 0.35394 0.36138 0.36774 0.36997 0.37580 0.38559 0.38656 0.39054 0.39583 0.40005 0.40630 0.41440 0.41877 0.42376 0.44035 0.45296 0.45856 0.46542 0.47173 0.48969 0.50008 0.51340 0.51821 0.52877 0.53630 0.54003 0.55228 0.56762 0.58526 0.59101 0.59875 0.60440 0.61773 0.63424 0.64607 0.65773 0.67109 0.68675 0.69823 0.71071 0.71896 0.72950 0.73813 0.75150 0.75605 0.78300 0.78892 0.80016 0.80147 0.80536 0.83474 0.84945 0.86611 0.88217 0.88580 0.90376 0.91601 0.92889 0.94259 0.95510 0.96765 0.98599 0.99485 1.02712 1.03762 1.05433 1.05824 1.08972 1.10373 1.11139 1.13423 1.14215 1.15869 1.17786 1.18619 1.23149 1.24457 1.27156 1.32017 1.35808 1.38104 1.41781 1.45724 1.57911 1.69871 1.72454 1.72937 1.76008 1.82976 22.21363 22.37367 22.42707 22.45958 22.50491 22.51359 22.53336 22.55115 22.57425 22.63126 22.65371 22.67837 22.69821 22.74647 22.75695 22.78411 31.32789 41.44476 41.49537 41.50849 41.51608 41.54366 41.56042</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.237062 -0.244636 -0.243841 -0.216399 -0.196301 -0.224061 0.015442 0.478022 0.125570 0.180429 0.138698 -0.331895 0.211009 0.185092 -0.466319 0.185972 -0.527281 0.118339 -0.205174 -0.354362 -0.350235 -0.248578 -0.203743 0.272608 0.337858 0.308338 0.253185 0.253371 0.253215 0.261084 0.235159 0.236495</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O O O O N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.237062 -0.244636 -0.243841 -0.216399 -0.196301 -0.224061 0.015442 0.478022 0.125570 0.180429 0.138698 -0.059287 0.211009 0.185092 -0.128461 0.185972 -0.218943 0.118339 0.301382 -0.101147 -0.089151 -0.013420 0.032752</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.28682629e-01 -4.16856748e-01 -1.23913676e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.54211203e+02 -1.26782348e+00 2.44522200e+02 -3.43080430e+00 -2.08788895e+00 8.11745622e+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">-4.7489 -0.0008 -0.0005 0.0002 1.3508 5.1149 21.5953 36.6711 48.4947</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">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|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="90">21.5937 36.6705 48.4917 64.6836 82.0953 89.1026 113.2289 138.8909 149.4075 191.5960 218.9640 252.4858 263.3344 290.8833 331.6332 341.1564 362.8352 383.6182 397.0974 436.1484 452.3791 479.4737 501.7515 541.7103 551.6386 575.2648 613.5943 626.8162 661.9037 668.8672 685.2746 698.4925 716.0794 735.3446 738.6529 752.2704 755.0590 768.2943 772.9281 825.9762 831.9093 851.3936 867.7419 898.5579 925.5036 938.2016 946.3937 963.5087 966.3052 976.7149 983.9191 1011.9558 1022.5602 1063.0849 1096.4700 1099.0574 1120.5107 1147.4741 1169.8711 1181.1215 1187.4662 1237.6439 1272.8317 1281.9999 1300.7932 1325.9502 1349.2033 1365.4145 1399.5380 1428.4712 1436.9167 1452.8057 1464.6129 1476.7242 1492.8306 1580.5963 1598.1232 1599.2460 1621.9360 1624.7710 1674.8431 3033.1416 3118.4385 3128.8445 3138.0189 3144.9567 3148.8152 3167.1890 3183.1932 3207.1631</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">7.9067 8.5792 6.5720 2.5304 7.4815 7.4160 7.5580 7.3649 7.5908 9.5633 6.4075 8.3215 7.3463 6.0470 8.6189 10.3002 6.5642 4.2627 7.2938 3.4757 3.9839 8.7652 7.8192 6.2164 4.3531 7.0235 7.9091 8.6914 8.2953 7.9745 10.1569 10.1222 5.3742 5.0292 6.9731 1.9303 9.6104 7.4232 2.2613 7.1489 8.3926 7.1553 1.3937 1.4237 8.2834 1.4789 1.3920 1.9545 2.8050 6.4372 1.3238 3.1913 2.2823 1.4533 2.3484 4.4668 1.0371 1.9524 1.1914 6.1227 3.3069 2.5008 2.3094 1.8510 2.0298 3.5814 3.5508 1.5280 7.1505 3.0810 2.4764 2.5912 2.7530 1.3384 2.3193 7.6471 6.6761 9.0518 7.3656 7.5950 10.7865 1.0536 1.1194 1.0966 1.0868 1.0862 1.0911 1.0964 1.0981 1.0931</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0022 0.0068 0.0091 0.0062 0.0297 0.0347 0.0571 0.0837 0.0998 0.2068 0.1810 0.3126 0.3001 0.3015 0.5585 0.7063 0.5092 0.3696 0.6776 0.3895 0.4804 1.1872 1.1598 1.0748 0.7805 1.3694 1.7544 2.0120 2.1413 2.1020 2.8102 2.9097 1.6236 1.6023 2.2416 0.6436 3.2281 2.5816 0.7960 2.8736 3.4222 3.0559 0.6183 0.6773 4.1804 0.7670 0.7346 1.0690 1.5432 3.6181 0.7551 1.9255 1.4060 0.9677 1.6635 3.1790 0.7672 1.5146 0.9607 5.0325 2.7473 2.2569 2.2044 1.7924 2.0236 3.7098 3.8083 1.6784 8.2520 3.7041 3.0125 3.2222 3.4794 1.7197 3.0453 11.2561 10.0460 13.6401 11.4163 11.8131 17.8270 5.7110 6.4140 6.3254 6.3052 6.3298 6.3741 6.4801 6.5558 6.6243</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">5.0970 0.4346 1.5306 10.0722 3.7459 1.2679 4.5555 2.8709 0.1302 0.2712 0.2861 0.7640 0.8833 0.2549 5.6743 0.3168 0.8177 1.3119 5.1155 1.0874 11.6308 5.2728 6.3596 21.7789 4.8186 3.9709 6.7203 4.2690 11.2721 6.1043 0.7130 3.8730 1.6138 0.1369 6.4700 37.1218 3.8683 11.9620 69.2342 52.4800 22.8403 30.8507 0.4644 27.5235 162.2406 4.7694 2.4418 145.1792 201.9425 55.8450 0.0631 96.3362 35.1368 4.4248 10.5546 5.8719 0.0103 82.6523 14.9767 359.9433 49.6807 82.9338 182.7247 14.6588 53.0857 211.6366 25.5124 22.9905 16.7420 28.4937 32.6313 63.7422 32.4000 134.1778 322.6921 101.0885 29.6376 28.2876 43.6951 36.9509 118.7085 118.0785 19.3449 46.5675 0.6999 30.9039 5.0572 19.6769 13.8947 9.5837</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
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