<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271875</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Mar-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="0.45146"
                        y3="1.35514"
                        z3="0.83725"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.02533"
                        y3="-0.27398"
                        z3="-2.23432"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.14481"
                        y3="-2.20483"
                        z3="1.68034"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.41401"
                        y3="-1.7618"
                        z3="0.46469"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.82198"
                        y3="0.92098"
                        z3="-0.47115"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.54771"
                        y3="-1.53452"
                        z3="0.85427"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.14741"
                        y3="0.35595"
                        z3="-0.39614"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.63239"
                        y3="0.4448"
                        z3="0.93701"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.54663"
                        y3="1.02544"
                        z3="1.78481"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.24616"
                        y3="0.25122"
                        z3="-1.16672"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.91312"
                        y3="-0.16689"
                        z3="-1.42847"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.91176"
                        y3="0.01837"
                        z3="1.24039"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.63185"
                        y3="0.50066"
                        z3="-0.62733"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.21314"
                        y3="-0.59596"
                        z3="-1.1046"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.70362"
                        y3="-0.50412"
                        z3="0.19835"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.25316"
                        y3="-0.35493"
                        z3="0.2962"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.33014"
                        y3="1.61432"
                        z3="-1.10794"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.56657"
                        y3="-0.10777"
                        z3="0.72786"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.63719"
                        y3="1.86356"
                        z3="-0.67558"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.25518"
                        y3="1.00282"
                        z3="0.23784"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.11831"
                        y3="0.31881"
                        z3="2.5149"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.79391"
                        y3="1.99338"
                        z3="2.25184"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.51503"
                        y3="-0.25133"
                        z3="-2.44077"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.30227"
                        y3="0.07616"
                        z3="2.25379"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.84215"
                        y3="-1.01111"
                        z3="-1.89299"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.71381"
                        y3="-0.84547"
                        z3="0.42117"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.84966"
                        y3="2.28927"
                        z3="-1.82132"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.03737"
                        y3="-0.78885"
                        z3="1.44691"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.17561"
                        y3="2.73461"
                        z3="-1.05507"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.27594"
                        y3="1.19816"
                        z3="0.5703"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
               </bondArray>
               <formula concise="C14H10N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.1607999999998</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/C14H10N2O4/c17-14(11-6-2-4-8-13(11)16(18)19)15-12-7-3-1-5-10(12)9-20-15/h1-8H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,14,20,12,17,11,18,9,8,13,7,16,10,5,6,2,3,4,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:30OO1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s3s4;s5;s7;s1s8;s2s5;s7;s8;s10;s11;s12s14;s6s13;s13;s16;s17;s18s19;s9;s9;s11;s12;s14;s15;s17;s18;s19;s20;/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-20109.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=000271875.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">000271875</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 4 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">5 9 10 6 6 7 10 16 8 11 9 12 21 22 13 14 23 15 24 16 17 15 25 26 18 19 27 20 28 20 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4275 1.4853 1.2101 1.2199 1.2201 1.4428 1.4399 1.4834 1.4214 1.3876 1.4949 1.3823 1.1026 1.1028 1.5078 1.4068 1.091 1.4092 1.0876 1.4039 1.3996 1.3952 1.0907 1.0893 1.4044 1.3991 1.0933 1.3956 1.0966 1.399 1.0921 1.0912</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">5 1 1 7 3 3 4 5 5 8 7 7 9 1 1 1 8 8 21 2 2 5 7 7 14 8 8 15 10 10 16 11 11 15 12 12 14 6 6 13 13 13 19 16 16 20 17 17 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">9 7 10 10 4 16 16 8 11 11 9 12 12 8 21 22 21 22 22 5 13 13 14 23 23 15 24 24 16 17 17 15 25 25 14 26 26 13 18 18 19 27 27 20 28 28 20 29 29 19 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">109.0168 108.0539 113.0597 121.6295 124.6556 117.3162 118.0264 109.7385 128.0122 122.2118 107.9611 120.1568 131.8811 105.0677 106.1563 103.9262 114.1249 114.7224 111.665 119.5172 123.7198 115.594 116.9749 121.2045 121.8156 118.1758 121.3628 120.4606 122.7683 117.8609 119.3421 121.3172 118.8573 119.8251 121.1582 119.0794 119.7616 121.4412 117.9725 120.5843 120.1149 119.7376 120.1475 119.575 119.5857 120.8392 120.3216 119.6892 119.9892 120.0596 119.8059 120.1345</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">9 9 5 5 5 1 1 10 10 1 1 7 7 3 3 4 4 5 5 11 11 5 5 8 8 7 7 7 12 12 12 7 7 9 9 2 2 5 5 7 7 23 23 8 8 24 24 10 10 17 17 10 10 16 16 11 11 25 25 6 6 13 13 13 13 27 27 16 16 28 28 17 17 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">5 5 9 9 9 7 7 7 7 10 10 10 10 16 16 16 16 8 8 8 8 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">7 10 8 21 22 8 11 8 11 2 13 2 13 13 18 13 18 9 12 9 12 14 23 14 23 1 21 22 1 21 22 15 24 15 24 16 17 16 17 15 25 15 25 14 26 14 26 6 18 6 18 19 27 19 27 12 26 12 26 20 28 20 28 20 29 20 29 19 30 19 30 18 30 18 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">-1.7198 135.8623 3.5416 -117.7018 124.4045 -0.9368 -178.723 -134.1416 48.0722 -173.19 18.7053 -42.0589 149.8364 177.9314 -1.5503 -1.6116 178.9067 3.1829 -177.1329 -178.8785 0.8056 176.7173 -4.0779 -0.8197 178.3851 -4.0709 111.7978 -117.5456 176.2959 -67.8354 62.8212 -0.2395 -179.9209 179.357 -0.3245 97.9021 -80.1345 -94.5516 87.4117 0.3097 -179.9352 -178.8899 0.8652 -0.2568 -179.9378 179.4276 -0.2534 3.1036 -177.4281 -178.8876 0.5806 177.7137 -2.373 -0.3925 179.5208 0.2246 179.9034 -179.5282 0.1506 179.1571 -0.7392 -0.3292 179.7745 -0.0437 179.9976 -179.9567 0.0846 -0.1124 179.9706 179.7826 -0.1344 0.299 -179.7844 -179.7425 0.1742</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">169</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 9870 NPrTT= 51810 LenC2= 8837 LenP2D= 29173.</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= 220 RedAO= T EigKep= 6.28D-04 NBF= 220</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 16 out of a maximum of 169</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="84">0.00366 0.00434 0.00751 0.01134 0.01485 0.01531 0.01588 0.01681 0.01768 0.02033 0.02060 0.02078 0.02080 0.02090 0.02094 0.02101 0.02115 0.02124 0.02140 0.02152 0.02175 0.02222 0.03459 0.05676 0.05838 0.07242 0.09497 0.10347 0.11172 0.15864 0.15890 0.15983 0.15999 0.16000 0.16002 0.16003 0.16013 0.21073 0.21905 0.22002 0.22338 0.22641 0.22975 0.23587 0.24130 0.24474 0.24792 0.24993 0.25823 0.26777 0.27901 0.30068 0.31378 0.32357 0.32840 0.33291 0.33396 0.34117 0.34425 0.34558 0.34611 0.34682 0.34741 0.34776 0.34947 0.35127 0.37266 0.37688 0.39171 0.41405 0.41661 0.42218 0.43899 0.44802 0.45324 0.45472 0.45617 0.46748 0.47301 0.48583 0.50670 0.71547 0.88766 0.97642</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.61811191D-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">0.00101441 0.00000129 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000111 0.00000081 0.00000081</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="159">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="159">2.79964 2.84367 2.40644 2.44034 2.44011 2.67026 2.61052 2.80267 2.67937 2.66405 2.86363 2.64947 2.09526 2.08366 2.85285 2.67505 2.06209 2.68204 2.06964 2.68212 2.67573 2.67452 2.06978 2.06902 2.66452 2.66784 2.06786 2.66358 2.06620 2.67185 2.06871 2.06830 1.83431 1.91028 2.07996 2.28725 2.16476 2.05770 2.06035 1.90396 2.24586 2.13329 1.89848 2.09662 2.28674 1.81646 1.89506 1.84367 1.96322 2.00627 1.92855 2.09759 2.11954 2.06198 2.04259 2.10177 2.13880 2.07159 2.10901 2.10256 2.21075 2.02401 2.04817 2.11974 2.07612 2.08733 2.10245 2.08948 2.09125 2.11401 2.03602 2.13225 2.11640 2.05934 2.10744 2.08257 2.07646 2.12407 2.09662 2.08925 2.09731 2.08978 2.09102 2.10230 -0.30680 2.73274 0.31865 -1.77600 2.43837 0.16273 -2.99181 -2.86064 0.26801 3.02030 -0.02586 -0.24902 2.98801 2.65357 -0.53280 -0.51630 2.58052 0.05025 -3.14123 -3.07939 0.01231 -3.13778 -0.00367 -0.01065 3.12346 -0.23451 1.81346 -2.24217 2.96428 -1.27094 0.95662 -0.00243 -3.13613 3.07654 -0.05716 2.34309 -0.77356 -0.89521 2.27133 -0.00048 -3.13914 -3.13441 0.01011 -0.00840 3.13716 3.12532 -0.01230 -0.05941 3.12946 3.05694 -0.03738 -3.14096 0.00389 0.02316 -3.11517 0.01001 -3.13556 -3.13453 0.00309 -3.07187 0.05670 0.02445 -3.13017 0.00342 -3.14113 -3.14152 -0.00289 0.00361 3.13197 -3.12459 0.00377 -0.01723 3.13769 3.12734 -0.00093</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="159">-0.00008 0.00001 0.00001 -0.00008 0.00002 -0.00001 -0.00007 0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00005 0.00003 -0.00001 0.00000 0.00000 0.00009 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00007 0.00002 0.00005 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00014 -0.00013 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00013 -0.00006 -0.00007 0.00004 -0.00002 -0.00002 0.00005 -0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00005 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00005 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00003 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="159">0.00003 0.00008 0.00004 0.00003 0.00013 0.00001 0.00006 -0.00012 -0.00004 -0.00002 0.00002 0.00000 0.00003 -0.00002 0.00010 0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00006 0.00002 0.00000 0.00001 -0.00009 0.00005 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00010 -0.00003 0.00012 -0.00007 -0.00001 0.00001 0.00000 0.00003 -0.00004 0.00001 -0.00005 0.00000 0.00005 -0.00002 0.00001 0.00002 -0.00010 0.00009 -0.00001 -0.00015 -0.00004 0.00022 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00005 -0.00005 0.00009 0.00000 -0.00003 0.00003 -0.00005 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00043 -0.00015 0.00045 0.00056 0.00056 0.00025 0.00030 -0.00010 -0.00005 -0.00054 -0.00084 -0.00017 -0.00047 -0.00185 -0.00188 -0.00180 -0.00184 0.00005 0.00005 0.00001 0.00000 0.00002 -0.00014 0.00007 -0.00008 -0.00032 -0.00037 -0.00038 -0.00031 -0.00036 -0.00037 -0.00004 -0.00006 -0.00005 -0.00007 0.00052 0.00046 0.00082 0.00076 -0.00011 -0.00007 0.00005 0.00009 0.00000 -0.00002 0.00002 0.00000 -0.00025 -0.00021 -0.00019 -0.00015 0.00013 0.00015 0.00008 0.00010 0.00008 0.00010 0.00003 0.00006 0.00017 0.00017 0.00013 0.00013 0.00000 0.00005 -0.00002 0.00004 -0.00005 -0.00007 -0.00004 -0.00006 -0.00001 0.00000 -0.00007 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="159">-0.00031 0.00004 -0.00004 -0.00019 0.00008 0.00002 -0.00025 -0.00008 0.00009 -0.00002 0.00002 -0.00003 0.00004 -0.00008 -0.00008 0.00004 -0.00001 0.00003 -0.00002 0.00005 -0.00002 -0.00003 -0.00001 -0.00001 0.00020 0.00001 0.00000 0.00004 -0.00005 -0.00007 0.00000 -0.00001 -0.00019 -0.00004 -0.00004 0.00004 -0.00020 0.00019 0.00001 -0.00012 0.00009 0.00003 -0.00013 -0.00005 0.00017 -0.00018 0.00001 -0.00012 -0.00022 0.00035 0.00013 0.00022 -0.00005 -0.00019 -0.00002 0.00000 0.00003 0.00002 0.00002 -0.00004 0.00008 -0.00021 0.00014 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00022 0.00007 -0.00030 0.00007 0.00004 -0.00011 0.00019 -0.00007 -0.00013 -0.00006 -0.00001 0.00007 -0.00003 0.00003 -0.00001 -0.00165 -0.00207 0.00173 0.00208 0.00199 0.00085 0.00083 0.00134 0.00133 0.00018 0.00051 -0.00035 -0.00002 0.00067 0.00046 0.00042 0.00020 0.00032 0.00019 0.00033 0.00020 -0.00014 -0.00002 -0.00016 -0.00004 -0.00129 -0.00150 -0.00121 -0.00112 -0.00133 -0.00104 -0.00008 -0.00006 -0.00026 -0.00025 -0.00034 -0.00082 -0.00066 -0.00114 0.00001 0.00008 -0.00012 -0.00005 -0.00007 -0.00009 -0.00008 -0.00011 -0.00024 -0.00002 0.00024 0.00046 0.00002 0.00013 -0.00041 -0.00030 0.00010 0.00013 0.00003 0.00006 -0.00012 -0.00012 -0.00033 -0.00032 0.00024 -0.00002 0.00014 -0.00013 0.00013 0.00008 0.00013 0.00007 -0.00010 -0.00004 0.00017 0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="159">-0.00029 0.00012 0.00000 -0.00017 0.00020 0.00003 -0.00019 -0.00021 0.00006 -0.00004 0.00003 -0.00003 0.00007 -0.00010 0.00003 0.00003 0.00000 0.00002 0.00000 0.00008 -0.00008 -0.00002 0.00000 0.00000 0.00011 0.00006 -0.00001 0.00004 -0.00003 -0.00007 0.00000 0.00000 -0.00029 -0.00007 0.00009 -0.00003 -0.00022 0.00020 0.00001 -0.00010 0.00005 0.00005 -0.00018 -0.00004 0.00022 -0.00020 0.00001 -0.00010 -0.00032 0.00044 0.00013 0.00007 -0.00009 0.00002 -0.00003 0.00000 0.00003 0.00001 0.00002 -0.00003 0.00011 -0.00018 0.00008 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00018 0.00002 -0.00021 0.00007 0.00001 -0.00008 0.00015 -0.00003 -0.00011 -0.00005 0.00000 0.00005 -0.00003 0.00002 0.00001 -0.00208 -0.00221 0.00218 0.00265 0.00254 0.00110 0.00113 0.00124 0.00127 -0.00036 -0.00033 -0.00052 -0.00049 -0.00117 -0.00143 -0.00138 -0.00164 0.00038 0.00023 0.00034 0.00020 -0.00013 -0.00016 -0.00009 -0.00012 -0.00161 -0.00187 -0.00159 -0.00144 -0.00169 -0.00141 -0.00012 -0.00012 -0.00031 -0.00032 0.00018 -0.00036 0.00016 -0.00038 -0.00010 0.00001 -0.00007 0.00004 -0.00006 -0.00012 -0.00006 -0.00011 -0.00049 -0.00023 0.00005 0.00031 0.00016 0.00028 -0.00033 -0.00020 0.00018 0.00023 0.00007 0.00012 0.00005 0.00005 -0.00019 -0.00020 0.00024 0.00003 0.00011 -0.00009 0.00009 0.00001 0.00009 0.00001 -0.00011 -0.00004 0.00010 0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="159">2.79935 2.84380 2.40644 2.44017 2.44032 2.67029 2.61033 2.80246 2.67942 2.66401 2.86366 2.64944 2.09534 2.08356 2.85287 2.67509 2.06209 2.68206 2.06964 2.68220 2.67566 2.67450 2.06977 2.06902 2.66463 2.66790 2.06785 2.66363 2.06617 2.67179 2.06871 2.06830 1.83402 1.91021 2.08005 2.28722 2.16454 2.05791 2.06036 1.90386 2.24591 2.13334 1.89830 2.09657 2.28696 1.81626 1.89507 1.84357 1.96290 2.00671 1.92868 2.09766 2.11944 2.06201 2.04256 2.10177 2.13883 2.07160 2.10903 2.10252 2.21086 2.02383 2.04826 2.11974 2.07612 2.08732 2.10246 2.08945 2.09127 2.11419 2.03605 2.13204 2.11646 2.05935 2.10736 2.08272 2.07643 2.12396 2.09657 2.08925 2.09736 2.08976 2.09104 2.10231 -0.30889 2.73052 0.32083 -1.77336 2.44091 0.16382 -2.99068 -2.85940 0.26928 3.01994 -0.02618 -0.24954 2.98752 2.65239 -0.53422 -0.51768 2.57889 0.05063 -3.14099 -3.07905 0.01251 -3.13790 -0.00383 -0.01073 3.12334 -0.23613 1.81159 -2.24375 2.96284 -1.27263 0.95521 -0.00255 -3.13625 3.07622 -0.05747 2.34326 -0.77392 -0.89505 2.27095 -0.00058 -3.13913 -3.13448 0.01015 -0.00847 3.13704 3.12526 -0.01241 -0.05990 3.12923 3.05699 -0.03707 -3.14080 0.00417 0.02283 -3.11538 0.01019 -3.13533 -3.13447 0.00321 -3.07182 0.05675 0.02425 -3.13037 0.00366 -3.14110 -3.14141 -0.00298 0.00370 3.13198 -3.12450 0.00378 -0.01734 3.13765 3.12744 -0.00076</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">0.000139 0.000030 0.004894 0.001015</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">-3.918892e-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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 4 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">5 9 10 6 6 7 10 16 8 11 9 12 21 22 13 14 23 15 24 16 17 15 25 26 18 19 27 20 28 20 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4815 1.5048 1.2734 1.2914 1.2913 1.413 1.3814 1.4831 1.4179 1.4098 1.5154 1.402 1.1088 1.1026 1.5097 1.4156 1.0912 1.4193 1.0952 1.4193 1.4159 1.4153 1.0953 1.0949 1.41 1.4118 1.0943 1.4095 1.0934 1.4139 1.0947 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">5 1 1 7 3 3 4 5 5 8 7 7 9 1 1 1 8 8 21 2 2 5 7 7 14 8 8 15 10 10 16 11 11 15 12 12 14 6 6 13 13 13 19 16 16 20 17 17 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">9 7 10 10 4 16 16 8 11 11 9 12 12 8 21 22 21 22 22 5 13 13 14 23 23 15 24 24 16 17 17 15 25 25 14 26 26 13 18 18 19 27 27 20 28 28 20 29 29 19 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">105.0983 109.4512 119.173 131.0496 124.0314 117.8977 118.0493 109.0887 128.6783 122.2288 108.7751 120.1272 131.0203 104.0757 108.5789 105.6343 112.4842 114.9506 110.4979 120.1833 121.4404 118.143 117.0316 120.4226 122.5443 118.6934 120.8374 120.4676 126.6666 115.9672 117.3518 121.4522 118.9526 119.5949 120.4614 119.7185 119.8197 121.1239 116.6554 122.1688 121.2606 117.9916 120.7476 119.3227 118.9725 121.7005 120.1275 119.7051 120.1672 119.7358 119.8069 120.4529</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">9 9 5 5 5 1 1 10 10 1 1 7 7 3 3 4 4 5 5 11 11 5 5 8 8 7 7 7 12 12 12 7 7 9 9 2 2 5 5 7 7 23 23 8 8 24 24 10 10 17 17 10 10 16 16 11 11 25 25 6 6 13 13 13 13 27 27 16 16 28 28 17 17 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">5 5 9 9 9 7 7 7 7 10 10 10 10 16 16 16 16 8 8 8 8 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">7 10 8 21 22 8 11 8 11 2 13 2 13 13 18 13 18 9 12 9 12 14 23 14 23 1 21 22 1 21 22 15 24 15 24 16 17 16 17 15 25 15 25 14 26 14 26 6 18 6 18 19 27 19 27 12 26 12 26 20 28 20 28 20 29 20 29 19 30 19 30 18 30 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">-17.5785 156.5742 18.2571 -101.7575 139.7082 9.3235 -171.4183 -163.9025 15.3558 173.0502 -1.4815 -14.268 171.2003 152.0383 -30.5269 -29.5818 147.853 2.8793 -179.9791 -176.4361 0.7054 -179.7813 -0.2105 -0.61 178.9609 -13.4367 103.9034 -128.4667 169.8406 -72.8193 54.8106 -0.1394 -179.687 176.2726 -3.2749 134.2489 -44.322 -51.2917 130.1375 -0.0275 -179.8597 -179.5886 0.5793 -0.4814 179.746 179.0679 -0.7047 -3.4038 179.3047 175.1496 -2.1419 -179.9635 0.2231 1.3271 -178.4863 0.5735 -179.6542 -179.5954 0.1769 -176.0052 3.2486 1.4006 -179.3456 0.1959 -179.9738 -179.9959 -0.1655 0.2069 179.4485 -179.0259 0.2158 -0.987 179.7763 179.1834</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.451455"
                                 y3="1.355144"
                                 z3="0.837252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.025333"
                                 y3="-0.273982"
                                 z3="-2.234319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.144809"
                                 y3="-2.204828"
                                 z3="1.680338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.41401"
                                 y3="-1.7618"
                                 z3="0.464685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.821983"
                                 y3="0.920981"
                                 z3="-0.471152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.547706"
                                 y3="-1.534519"
                                 z3="0.854266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.147409"
                                 y3="0.35595"
                                 z3="-0.396142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.632393"
                                 y3="0.444797"
                                 z3="0.937008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.546627"
                                 y3="1.025435"
                                 z3="1.78481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.24616"
                                 y3="0.251218"
                                 z3="-1.166723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.913123"
                                 y3="-0.16689"
                                 z3="-1.42847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.911757"
                                 y3="0.018371"
                                 z3="1.240385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.631852"
                                 y3="0.500659"
                                 z3="-0.627327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.213144"
                                 y3="-0.595961"
                                 z3="-1.104601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.703623"
                                 y3="-0.504123"
                                 z3="0.198348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.253161"
                                 y3="-0.354927"
                                 z3="0.296201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.330141"
                                 y3="1.614324"
                                 z3="-1.107942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.56657"
                                 y3="-0.107765"
                                 z3="0.727863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.63719"
                                 y3="1.863564"
                                 z3="-0.675581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.255185"
                                 y3="1.002815"
                                 z3="0.237842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.118309"
                                 y3="0.318805"
                                 z3="2.514901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.793906"
                                 y3="1.993384"
                                 z3="2.251839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.515027"
                                 y3="-0.251329"
                                 z3="-2.440765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.302272"
                                 y3="0.076162"
                                 z3="2.253786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.842155"
                                 y3="-1.011106"
                                 z3="-1.892992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.713808"
                                 y3="-0.845472"
                                 z3="0.421171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.849661"
                                 y3="2.289275"
                                 z3="-1.821322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.03737"
                                 y3="-0.788847"
                                 z3="1.446912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.175608"
                                 y3="2.734609"
                                 z3="-1.055071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.275935"
                                 y3="1.198158"
                                 z3="0.570301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                        </bondArray>
                        <formula concise="C14H10N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.1607999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H10N2O4/c17-14(11-6-2-4-8-13(11)16(18)19)15-12-7-3-1-5-10(12)9-20-15/h1-8H,9H2">
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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">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="220">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="220">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  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  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="220">1.13252 0.85912 0.96043 0.93353 1.16551 1.33868 0.86431 0.37102 0.46165 0.15060 1.13245 0.85920 0.97384 0.84848 1.29881 1.04444 1.06454 0.40449 0.31629 0.22871 1.13260 0.85893 0.98217 0.90942 1.22466 1.13439 0.99047 0.35537 0.32482 0.26750 1.13260 0.85891 0.98081 0.92392 0.94440 1.25139 1.15419 0.17354 0.39662 0.35186 1.15955 0.83049 0.85640 0.79192 0.96491 1.11622 0.87948 0.08776 0.31999 0.12868 1.15949 0.83050 0.90045 0.56749 0.98376 1.01481 0.98525 0.10634 0.21990 0.19512 1.17436 0.81387 0.76731 0.34984 0.81012 0.83369 0.94860 -0.03996 0.13131 -0.10645 1.17429 0.81391 0.75592 0.39642 0.92050 0.82939 0.88085 -0.05446 0.17337 -0.08165 1.17437 0.81408 0.74933 0.65468 0.79008 0.96732 0.85337 0.10870 0.21112 0.09798 1.17448 0.81374 0.79369 0.30273 0.89164 0.75781 0.85737 0.10133 0.16942 0.08783 1.17433 0.81407 0.75348 0.52341 0.89782 0.79759 0.94336 0.05787 0.19127 0.17773 1.17433 0.81407 0.75012 0.53826 0.90002 0.79725 0.94121 0.06894 0.20379 0.18537 1.17430 0.81379 0.76058 0.39230 0.90077 0.88443 0.83589 -0.05824 -0.02008 0.01929 1.17439 0.81413 0.75634 0.52100 0.90300 0.78575 0.92869 0.05217 0.22619 0.05005 1.17437 0.81417 0.75523 0.51121 0.92193 0.79200 0.90896 0.16086 0.21621 -0.02335 1.17434 0.81377 0.76179 0.41932 0.90745 0.81333 0.86991 -0.09172 0.06796 0.09284 1.17436 0.81400 0.75599 0.54331 0.90667 0.87642 0.84447 0.06274 0.13088 0.21678 1.17436 0.81399 0.75518 0.56121 0.89327 0.89084 0.83926 0.10938 0.13878 0.19281 1.17441 0.81408 0.75995 0.52487 0.90547 0.88648 0.81865 0.04402 0.16451 0.13537 1.17438 0.81411 0.75643 0.52927 0.92866 0.86636 0.82788 0.14887 0.03976 0.11534 0.51273 0.24923 0.51294 0.24357 0.50900 0.20131 0.51804 0.23514 0.51709 0.24805 0.51815 0.24927 0.51325 0.22456 0.50578 0.21010 0.51570 0.23987 0.51553 0.23952</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.5427 3.4764 1.6722</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8957</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.0613 -118.6498 -112.4758</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.7970 4.1832 1.3319</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.6677 -12.9208 -6.7468 -9.7970 4.1832 1.3319</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-46.7984 -11.9054 15.8621 -22.1169 -0.2133 8.6912 19.1339 4.2821 -20.9438 12.5398</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4435.0355 -932.3651 -965.7151 -102.1738 -9.8572 101.6281 94.6758 39.4422 96.7763 -984.7963 -947.0082 -316.7304 45.9404 62.4205 26.1502</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="0.42327"
                                 y3="0.863484"
                                 z3="1.190595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.032071"
                                 y3="0.174579"
                                 z3="-2.360883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.898395"
                                 y3="-1.223997"
                                 z3="2.496511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.667127"
                                 y3="-1.811067"
                                 z3="0.66875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.767027"
                                 y3="0.499666"
                                 z3="-0.203794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.566255"
                                 y3="-1.093622"
                                 z3="1.255412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.151057"
                                 y3="0.228765"
                                 z3="-0.291853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.699204"
                                 y3="0.185797"
                                 z3="1.015057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.580679"
                                 y3="0.375997"
                                 z3="2.019576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.246348"
                                 y3="0.35595"
                                 z3="-1.131567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.934113"
                                 y3="0.008163"
                                 z3="-1.443185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.065967"
                                 y3="-0.068387"
                                 z3="1.196907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.669941"
                                 y3="0.545496"
                                 z3="-0.666234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.311911"
                                 y3="-0.24893"
                                 z3="-1.244601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.877493"
                                 y3="-0.282262"
                                 z3="0.052342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.288656"
                                 y3="-0.082155"
                                 z3="0.44629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.465651"
                                 y3="1.419947"
                                 z3="-1.445376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.627397"
                                 y3="0.176507"
                                 z3="0.80542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.81262"
                                 y3="1.678539"
                                 z3="-1.110907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.392872"
                                 y3="1.064238"
                                 z3="0.022675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.287365"
                                 y3="-0.572969"
                                 z3="2.512316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.75959"
                                 y3="1.162294"
                                 z3="2.771579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.478209"
                                 y3="0.031516"
                                 z3="-2.434319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.500629"
                                 y3="-0.10922"
                                 z3="2.201334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.950109"
                                 y3="-0.42248"
                                 z3="-2.117654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.947759"
                                 y3="-0.478014"
                                 z3="0.174718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.006333"
                                 y3="1.88991"
                                 z3="-2.320346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.04832"
                                 y3="-0.328213"
                                 z3="1.679246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.404683"
                                 y3="2.3588"
                                 z3="-1.73148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.435561"
                                 y3="1.263771"
                                 z3="0.28897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                        </bondArray>
                        <formula concise="C14H10N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.1607999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H10N2O4/c17-14(11-6-2-4-8-13(11)16(18)19)15-12-7-3-1-5-10(12)9-20-15/h1-8H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,14,20,12,17,11,18,9,8,13,7,16,10,5,6,2,3,4,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:30OO1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s3s4;s5;s7;s1s8;s2s5;s7;s8;s10;s11;s12s14;s6s13;s13;s16;s17;s18s19;s9;s9;s11;s12;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 3.638767 0.000000 3.384246 5.410821 0.000000 2.935049 3.689220 2.280654 0.000000 1.481504 2.301929 4.167389 2.856155 0.000000 2.791536 4.152176 1.291372 1.291252 3.179945 0.000000 2.363423 2.962081 5.126748 3.609132 1.413040 4.238059 0.000000 2.381165 4.302406 5.031912 3.929323 2.305953 4.459689 1.417859 0.000000 1.504808 4.650503 3.858938 3.414764 2.370801 3.556251 2.385312 1.515365 0.000000 2.469497 1.273433 4.288174 2.848536 1.381429 3.088864 2.543393 3.648729 3.642545 0.000000 3.738008 3.048231 6.355514 4.553987 2.544391 5.361872 1.409754 2.475821 3.736014 3.214560 0.000000 3.760009 5.384164 6.212730 5.071298 3.628726 5.725072 2.443682 1.402042 2.655357 4.919138 2.873506 0.000000 2.816108 2.430280 3.631288 2.888115 2.480880 2.527881 3.852338 4.695269 4.220052 1.509662 4.699968 6.062078 0.000000 4.721141 4.443250 7.315365 5.558057 3.769599 6.443322 2.409400 2.809959 4.301746 4.599607 1.415577 2.460497 6.062027 0.000000 4.737980 5.432354 7.264535 5.784463 4.192010 6.605117 2.795187 2.427106 3.895163 5.297424 2.469346 1.419276 6.638556 1.415294 0.000000 2.966945 3.651289 2.378973 2.380753 3.177786 1.483107 4.511383 5.027329 4.202009 2.617745 5.554781 6.398816 1.419318 6.815747 7.179758 0.000000 3.950172 2.937296 4.780239 4.259538 3.583106 3.797525 4.905459 5.852570 5.428490 2.481102 5.581271 7.201307 1.415938 6.982893 7.685209 2.421990 0.000000 4.126524 4.839131 2.794753 3.568239 4.520388 2.462524 5.881944 6.330080 5.351450 3.900719 6.938154 7.707210 2.476601 8.210736 8.550482 1.410003 2.821680 0.000000 4.889171 4.313466 5.010233 5.023809 4.815160 4.281413 6.191780 7.010838 6.370574 3.803677 6.958374 8.393443 2.464263 8.351108 8.984205 2.801316 1.411759 2.441868 0.000000 4.959795 5.104211 4.192648 4.750366 5.195632 3.763744 6.604541 7.214848 6.335977 4.362065 7.546440 8.614733 2.856229 8.894023 9.367690 2.433391 2.448650 1.409507 1.413884 0.000000 2.134714 5.087500 3.251638 2.958321 2.966235 3.161334 3.041727 2.193353 1.108766 4.061163 4.323827 3.115371 4.483280 4.833974 4.361765 4.159001 5.806907 5.256433 6.648826 6.414348 0.000000 2.091541 5.504731 4.376174 4.376268 3.205791 4.295248 3.226350 2.218510 1.102624 4.461896 4.525014 3.051810 4.894964 4.963426 4.382044 4.831553 5.975094 5.818692 6.811000 6.739353 1.816962 0.000000 4.249111 2.451418 6.711487 4.787200 2.850009 5.589073 2.176257 3.459890 4.556469 3.037373 1.091211 3.964436 4.538441 2.203756 3.469655 5.570802 5.229483 6.913418 6.636161 7.369877 5.123740 5.375541 0.000000 4.311914 6.392369 6.502104 5.652504 4.482763 6.218593 3.442485 2.177021 2.965566 5.818797 3.968661 1.095204 6.835754 3.453926 2.188638 7.012510 8.010362 8.251970 9.125630 9.231355 3.261416 3.074935 5.059572 0.000000 5.752433 4.960115 8.296683 6.422270 4.691630 7.368243 3.404756 3.905183 5.395118 5.346166 2.169009 3.448681 6.846069 1.095279 2.175734 7.686960 7.670723 9.081671 9.067152 9.699621 5.905503 6.049423 2.533117 4.353599 0.000000 5.775084 6.469197 8.216406 6.765930 5.285746 7.616251 3.890009 3.420515 4.817076 6.385048 3.454857 2.180322 7.732019 2.177831 1.094881 8.250393 8.775672 9.618201 10.078122 10.456114 5.214657 5.193752 4.370866 2.517413 2.500671 0.000000 4.391268 2.664412 5.736739 4.942206 3.755542 4.677732 4.915087 6.014232 5.830395 2.619880 5.358954 7.285521 2.157938 6.756631 7.598357 3.409255 1.094263 3.915867 2.184054 3.444859 6.345773 6.374896 4.855691 8.172066 7.333506 8.666025 0.000000 4.653390 5.764116 2.468305 3.827849 5.236295 2.631755 6.528992 6.799590 5.683077 4.777419 7.656180 8.132762 3.452728 8.857123 9.072985 2.162670 3.914609 1.093385 3.444933 2.191316 5.405871 6.094802 7.723108 8.567675 9.767142 10.109779 5.008644 0.000000 5.838118 4.985154 6.082254 6.092472 5.704103 5.375631 7.041825 7.920266 7.336653 4.654358 7.711455 9.285397 3.449874 9.111329 9.814072 3.895961 2.173280 3.435468 1.094716 2.180158 7.681437 7.727057 7.299619 10.043044 9.767128 10.902025 2.513703 4.356614 0.000000 5.941302 6.172768 4.855283 5.686548 6.268873 4.632801 7.678891 8.237939 7.280849 5.456189 8.638771 9.637325 3.950725 9.982651 10.430978 3.426263 3.442777 2.172170 2.183032 1.094498 7.315369 7.612085 8.459463 10.211274 10.793398 11.516373 4.354330 2.528185 2.518733 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7619844 0.2364051 0.2001738</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= 214 214 214 214 214 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 9870 NPrTT= 51810 LenC2= 8791 LenP2D= 28957.</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= 220 RedAO= T EigKep= 6.78D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 214 214 214 214 214 MxSgAt= 30 MxSgA2= 30.</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">-948.089827475376</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.127961741623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038134266247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.616646208645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.511315532978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.089261593965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.472615385320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.499241473098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.409979879133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.506479973311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007238500212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.531636314988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025156341678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.540552186422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008915871434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.544778423161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004226236739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.545117122361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000338699200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.545151620860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034498499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.545160036056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008415196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.545271610894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111574838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.545270900843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000710051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.545271962031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001061188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.545272040502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.545272226311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000185808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.545272251802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.545272252896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.545272253022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.545272253024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-948.545272253</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.453532558798e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.249059282215e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.838691836878e+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=301063475.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166450 IEndB=      166450 NGot=   939524096 MDV=   643857442</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857442 LenY=   643808601</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=  24310 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">-2.13495022e-01 1.36772653e+00 6.57901117e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016482230 0.017803555 0.021205120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009667214 -0.033692271 -0.064705347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047200311 -0.051863744 0.063553178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.091279271 -0.014128371 -0.032391802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003093782 -0.028757600 -0.017142271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037064957 0.057954342 -0.025611128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008631874 0.012106983 0.006554721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013958697 0.003983298 -0.012143175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004992528 0.005748650 0.008411183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002779635 0.035931190 0.049645453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000121843 -0.002196973 -0.013311275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006768808 -0.002494814 0.004774808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014054989 -0.004733041 0.002420761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001466743 -0.004625412 -0.010089671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011275827 -0.002569629 0.007421442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010579891 0.008243474 -0.002216212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001203819 0.005529742 -0.005839790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003212221 -0.011219325 0.009142091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004552753 0.010134214 -0.005526140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009784244 0.001084299 0.003805768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003687327 -0.001267772 0.005429924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003775822 -0.001889349 0.005374150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000067972 0.000828577 -0.000218638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001619311 0.000203987 0.004752213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001998588 -0.001271423 -0.001987103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003981913 -0.001074668 0.000309153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001019604 -0.000245308 -0.000370584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002036113 0.000630208 -0.001429228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000949055 0.001651540 -0.000709429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002110189 0.000195639 0.000891826</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.091279271</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020471830</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">-948.573901077396</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.574102993868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000201916473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.574099058987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003934881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.574103874738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004815750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.574094354672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009520066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.574066070217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000028284454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.574093612039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027541822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.574095622778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002010739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.574095697248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.574095739916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.574095740740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.574095740809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.574095740845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-948.574095741</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">9.442418345738e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.220930419576e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.825370130742e+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=301063475.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166450 IEndB=      166450 NGot=   939524096 MDV=   643857442</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857442 LenY=   643808601</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=  24310 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="220">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="220">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="220">-18.831913 -18.805969 -18.805552 -18.753830 -14.215303 -14.100647 -10.025594 -9.985994 -9.976199 -9.967973 -9.958845 -9.943881 -9.940772 -9.940274 -9.938692 -9.936639 -9.925541 -9.919791 -9.919481 -9.918334 -1.114496 -1.022015 -0.959026 -0.957213 -0.832121 -0.825488 -0.795169 -0.747057 -0.729157 -0.716102 -0.693294 -0.654107 -0.635083 -0.609757 -0.583545 -0.565590 -0.556518 -0.526156 -0.506285 -0.482774 -0.477125 -0.468398 -0.457810 -0.449536 -0.446295 -0.438701 -0.428199 -0.426466 -0.413258 -0.402061 -0.393031 -0.387680 -0.376788 -0.358558 -0.356341 -0.346699 -0.339756 -0.337390 -0.330597 -0.320476 -0.302842 -0.272882 -0.268484 -0.264591 -0.258210 -0.252386 -0.239851 -0.239024 -0.224470 -0.190871 -0.141248 -0.086930 -0.062124 -0.052692 -0.050107 -0.030798 -0.008437 0.039388 0.048433 0.069586 0.082949 0.089737 0.100410 0.112972 0.114752 0.122597 0.125337 0.135886 0.137816 0.147131 0.150381 0.153630 0.156059 0.178338 0.189325 0.191262 0.205172 0.210143 0.217435 0.228503 0.230193 0.239550 0.245939 0.253176 0.255727 0.264487 0.271231 0.280424 0.285838 0.294423 0.300996 0.310833 0.316350 0.320921 0.332528 0.336357 0.340065 0.348667 0.352733 0.356007 0.361023 0.367684 0.373861 0.375230 0.382332 0.387591 0.390395 0.398337 0.401974 0.408549 0.420649 0.428834 0.433752 0.437545 0.458190 0.460296 0.470307 0.475060 0.499698 0.503775 0.514106 0.525523 0.553143 0.560987 0.579538 0.587954 0.596468 0.601847 0.606690 0.615091 0.628067 0.631831 0.640928 0.653171 0.670655 0.683823 0.690927 0.703629 0.725407 0.730168 0.750472 0.777319 0.795544 0.810429 0.834035 0.855861 0.877622 0.892235 0.903839 0.912462 0.920291 0.932838 0.941391 0.962236 0.967045 0.983838 1.002028 1.015632 1.033724 1.054045 1.082061 1.091268 1.118991 1.124803 1.141852 1.149952 1.177021 1.189151 1.216521 1.260838 1.278669 1.314238 1.344538 1.426049 1.448440 1.470532 1.601160 1.698847 1.706114 1.745275 22.251320 22.301476 22.491371 22.515472 22.546679 22.556873 22.566824 22.580994 22.638839 22.644387 22.654740 22.673981 22.748719 22.767632 31.336612 31.478923 41.452688 41.488773 41.539147 41.553990</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="220">29.117892 29.116559 29.116811 29.117260 22.046881 22.044577 15.955872 15.953540 15.957437 15.953795 15.953027 15.953959 15.955538 15.955657 15.954314 15.952893 15.955237 15.955268 15.955602 15.956326 2.494325 2.281752 2.769098 2.627389 2.314938 1.604276 1.656235 1.807626 1.669554 1.689527 1.694547 1.939865 1.771425 1.656077 1.545871 1.558918 1.737048 1.665682 1.805838 1.733957 1.768387 1.793463 1.968795 1.361608 1.295239 1.591239 1.661994 1.568127 1.276855 1.310446 1.394720 1.430725 2.085182 1.254464 1.488155 1.689236 1.548202 1.443447 1.568726 1.464583 1.831752 2.443797 1.498289 1.763987 1.968579 1.696960 1.979884 1.621353 2.368399 2.031934 2.503433 1.769243 1.651428 1.427963 1.657050 3.139813 2.041284 2.181889 2.728577 1.889366 1.363350 1.805685 2.002877 1.410990 1.200870 1.483251 1.176461 1.492178 1.291444 1.903690 1.981959 1.380993 1.585306 1.817632 1.747089 1.991420 2.032705 1.539450 1.478760 1.713321 1.300425 1.634167 1.399181 1.333849 1.609887 1.494872 1.555651 1.621464 1.617481 1.587406 1.719277 1.506208 1.778495 2.071302 1.696442 2.003529 1.832861 1.804550 1.523737 1.918868 1.676052 1.901639 1.903519 1.631793 1.613269 1.706795 1.723284 1.748689 2.069523 2.000336 1.995515 2.018596 2.369427 2.223202 2.043813 1.995142 2.072852 2.245347 2.379938 1.992333 2.200637 2.020363 2.546469 1.997165 2.260221 2.821144 2.580449 2.136521 3.083258 2.281456 2.203230 1.976400 2.146185 2.506377 2.516907 2.306568 2.872099 2.375923 2.324821 2.641987 2.477059 2.487781 2.426692 2.489662 2.585604 2.679730 2.804034 2.860390 2.890098 2.809151 2.809733 2.864574 2.741982 2.922457 2.906851 2.916400 2.956208 2.878386 2.999915 2.946927 2.889399 2.702683 2.687425 2.704922 2.721486 3.002682 3.057815 2.654642 2.667623 2.815168 2.758553 2.815152 3.783038 3.543092 2.978882 3.727257 4.922243 5.180394 5.163502 5.357634 57.409635 57.409284 57.408619 57.408655 57.403614 57.399213 57.403722 57.399839 57.397708 57.396549 57.395435 57.397217 57.383872 57.384041 80.067102 80.069984 105.850701 105.843386 105.840453 105.841876</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.442418345738D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4660.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T08:59:37.000+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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.237367 -0.171243 -0.180322 -0.168239 -0.135387 0.036894 0.317320 0.191473 -0.421028 0.049940 -0.330941 -0.373378 0.296964 -0.211699 -0.231596 0.171031 -0.325629 -0.369079 -0.227819 -0.201067 0.238039 0.243497 0.289693 0.246822 0.234858 0.232581 0.262185 0.284119 0.244431 0.244950</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="65">-14.10065 -10.02559 -9.98599 -9.97620 -9.96797 -9.95884 -9.94388 -9.94077 -9.94027 -9.93869 -9.93664 -9.92554 -9.91979 -9.91948 -9.91833 -1.11450 -1.02202 -0.95903 -0.95721 -0.83212 -0.82549 -0.79517 -0.74706 -0.72916 -0.71610 -0.69329 -0.65411 -0.63508 -0.60976 -0.58355 -0.56559 -0.55652 -0.52616 -0.50629 -0.48277 -0.47713 -0.46840 -0.45781 -0.44954 -0.44629 -0.43870 -0.42820 -0.42647 -0.41326 -0.40206 -0.39303 -0.38768 -0.37679 -0.35856 -0.35634 -0.34670 -0.33976 -0.33739 -0.33060 -0.32048 -0.30284 -0.27288 -0.26848 -0.26459 -0.25821 -0.25239 -0.23985 -0.23902 -0.22447 -0.19087</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.14125 -0.08693 -0.06212 -0.05269 -0.05011 -0.03080 -0.00844 0.03939 0.04843 0.06959 0.08295 0.08974 0.10041 0.11297 0.11475 0.12260 0.12534 0.13589 0.13782 0.14713 0.15038 0.15363 0.15606 0.17834 0.18932 0.19126 0.20517 0.21014 0.21744 0.22850 0.23019 0.23955 0.24594 0.25318 0.25573 0.26449 0.27123 0.28042 0.28584 0.29442 0.30100 0.31083 0.31635 0.32092 0.33253 0.33636 0.34006 0.34867 0.35273 0.35601 0.36102 0.36768 0.37386 0.37523 0.38233 0.38759 0.39039 0.39834 0.40197 0.40855 0.42065 0.42883 0.43375 0.43754 0.45819 0.46030 0.47031 0.47506 0.49970 0.50378 0.51411 0.52552 0.55314 0.56099 0.57954 0.58795 0.59647 0.60185 0.60669 0.61509 0.62807 0.63183 0.64093 0.65317 0.67066 0.68382 0.69093 0.70363 0.72541 0.73017 0.75047 0.77732 0.79554 0.81043 0.83403 0.85586 0.87762 0.89223 0.90384 0.91246 0.92029 0.93284 0.94139 0.96224 0.96704 0.98384 1.00203 1.01563 1.03372 1.05404 1.08206 1.09127 1.11899 1.12480 1.14185 1.14995 1.17702 1.18915 1.21652 1.26084 1.27867 1.31424 1.34454 1.42605 1.44844 1.47053 1.60116 1.69885 1.70611 1.74527 22.25132 22.30148 22.49137 22.51547 22.54668 22.55687 22.56682 22.58099 22.63884 22.64439 22.65474 22.67398 22.74872 22.76763 31.33661 31.47892 41.45269 41.48877 41.53915 41.55399</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="220">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</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">8   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <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">9   C  1S</scalar>
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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">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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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>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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>
                        </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="220">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="220">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  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  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="220">1.13265 0.85901 0.97069 0.94564 1.16397 1.32190 0.83521 0.35681 0.45735 0.16924 1.13254 0.85915 0.97407 0.87661 1.29716 1.04425 1.02638 0.42335 0.38206 0.22833 1.13276 0.85882 0.99095 0.93384 1.17127 1.22564 0.88766 0.39371 0.41373 0.19790 1.13276 0.85881 0.99032 0.94254 0.97496 1.06312 1.24645 0.27502 0.32909 0.38654 1.15936 0.83076 0.84137 0.73921 0.98954 1.17667 0.84329 0.09921 0.38138 0.09286 1.15967 0.83047 0.89300 0.66281 0.96569 0.97971 0.95937 0.21288 0.22822 0.10009 1.17433 0.81396 0.76638 0.30980 0.80190 0.83388 0.96230 -0.08751 0.18916 -0.14553 1.17432 0.81392 0.75476 0.41848 0.92620 0.81403 0.87446 -0.06073 0.20353 -0.08590 1.17440 0.81407 0.74723 0.68005 0.75804 0.96181 0.87560 0.08581 0.21096 0.10139 1.17443 0.81399 0.78580 0.27045 0.88932 0.77803 0.84835 0.10576 0.18347 0.06714 1.17436 0.81409 0.75430 0.53601 0.90794 0.77444 0.93933 0.04819 0.22016 0.16576 1.17437 0.81410 0.75009 0.55203 0.90549 0.77400 0.94058 0.04903 0.23069 0.16597 1.17433 0.81381 0.75553 0.45178 0.89875 0.84337 0.86472 -0.04599 0.08166 -0.05090 1.17442 0.81414 0.75638 0.53589 0.91253 0.75669 0.93136 0.02678 0.23801 0.05678 1.17441 0.81419 0.75518 0.52548 0.93298 0.76807 0.90387 0.14989 0.24246 -0.03070 1.17438 0.81380 0.76578 0.39875 0.90067 0.81376 0.85567 -0.09244 0.08067 0.00061 1.17440 0.81399 0.75651 0.56908 0.90599 0.81931 0.88092 0.05500 0.18642 0.18704 1.17438 0.81402 0.75594 0.55838 0.89432 0.83127 0.89012 0.08464 0.17503 0.17241 1.17443 0.81412 0.75882 0.53668 0.90796 0.82233 0.86895 0.05200 0.18979 0.10254 1.17442 0.81414 0.75748 0.53652 0.93151 0.81253 0.85990 0.14699 0.12461 0.04826 0.50733 0.23811 0.51063 0.24486 0.50672 0.19129 0.51461 0.24380 0.51457 0.25250 0.51505 0.25311 0.51052 0.21543 0.50727 0.21431 0.51395 0.24303 0.51369 0.24195</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.212466 -0.243905 -0.206276 -0.199607 -0.153648 0.008094 0.381327 0.166921 -0.409358 0.083258 -0.334590 -0.356344 0.212922 -0.202992 -0.235836 0.288362 -0.348654 -0.350508 -0.227621 -0.206354 0.254566 0.244514 0.301991 0.241589 0.232927 0.231841 0.274052 0.278417 0.243018 0.244360</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.80139120e-02 1.11421339e+00 4.36063669e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1729 2.8320 1.1084</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0461</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.7289 -118.6439 -115.3348</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.3724 6.6950 -0.4523</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">24.1736 -13.7414 -10.4322 -8.3724 6.6950 -0.4523</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-46.7246 -39.6778 -10.8984 -27.5633 -0.8683 -6.6569 24.3000 0.3532 -21.6606 12.9579</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4496.5299 -623.7096 -1302.5519 -7.4170 -19.8025 204.3607 141.6308 66.7902 170.8792 -1011.8089 -1005.0621 -307.3634 20.4780 45.1261 34.6148</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">-948.5740957</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.575E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.071E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">17.9725094,-10.216387,-7.7561224,-6.2246788,4.9775751,-0.3362928</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H10N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0680139 1.1142134 0.4360637</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="0.42327036"
                        y3="0.86348365"
                        z3="1.1905954">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000040269 0.000043759 -0.000093609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004056 0.000002665 -0.000011295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000045484 -0.000022942 -0.000075407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000015565 -0.000071723 0.000017640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000076611 0.000040013 0.000047146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000059967 0.000030427 0.000091322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000019258 -0.000003493 -0.000030293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000010444 -0.000023282 0.000033245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000007061 0.000028616 0.000016376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000048008 0.000025214 0.000046267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000005252 -0.000001179 -0.000009259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000014810 0.000012230 -0.000000616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000009045 -0.000071066 0.000023376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000009489 -0.000007483 0.000013807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000009572 -0.000005267 -0.000018382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000103478 -0.000014438 -0.000008428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000007154 0.000028034 0.000003252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000056020 0.000015103 0.000004793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000024219 -0.000013682 -0.000002016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000014735 0.000032077 -0.000002682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004989 -0.000027145 -0.000019129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000013903 -0.000017126 -0.000005088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002729 0.000007603 0.000000349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004315 -0.000005144 -0.000005836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002322 -0.000000974 -0.000000902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001328 0.000001463 0.000002826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000738 0.000001449 0.000001859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000004080 0.000006376 -0.000020001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000006392 0.000008476 0.000001474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000257 0.000001441 -0.000000790</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.03207128"
                        y3="0.17457893"
                        z3="-2.36088318"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.8983945"
                        y3="-1.22399703"
                        z3="2.49651069"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.66712664"
                        y3="-1.81106733"
                        z3="0.66874969"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.76702728"
                        y3="0.49966631"
                        z3="-0.20379398"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.56625474"
                        y3="-1.0936218"
                        z3="1.25541164"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.15105746"
                        y3="0.22876456"
                        z3="-0.29185271"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.69920404"
                        y3="0.18579744"
                        z3="1.01505736"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.58067899"
                        y3="0.37599721"
                        z3="2.01957614"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.24634802"
                        y3="0.35595042"
                        z3="-1.13156666"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.9341135"
                        y3="0.00816318"
                        z3="-1.44318478"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.06596732"
                        y3="-0.06838743"
                        z3="1.19690665"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.66994079"
                        y3="0.54549583"
                        z3="-0.66623414"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.31191093"
                        y3="-0.24893014"
                        z3="-1.24460147"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.87749293"
                        y3="-0.28226233"
                        z3="0.05234224"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.28865567"
                        y3="-0.08215462"
                        z3="0.44629038"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.46565065"
                        y3="1.41994676"
                        z3="-1.44537578"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.62739654"
                        y3="0.17650708"
                        z3="0.80542047"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.81261968"
                        y3="1.678539"
                        z3="-1.11090708"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.39287222"
                        y3="1.06423834"
                        z3="0.02267537"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.2873653"
                        y3="-0.57296905"
                        z3="2.51231599"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.75958976"
                        y3="1.16229387"
                        z3="2.7715787"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.47820911"
                        y3="0.03151637"
                        z3="-2.43431889"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.50062898"
                        y3="-0.10922049"
                        z3="2.20133415"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.9501093"
                        y3="-0.42248023"
                        z3="-2.1176538"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.94775893"
                        y3="-0.47801429"
                        z3="0.17471804"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.00633265"
                        y3="1.88990979"
                        z3="-2.3203461"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.04831953"
                        y3="-0.32821293"
                        z3="1.6792463"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.40468281"
                        y3="2.35879961"
                        z3="-1.73147973"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.43556104"
                        y3="1.2637713"
                        z3="0.2889701"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.1607999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H10N2O4/c17-14(11-6-2-4-8-13(11)16(18)19)15-12-7-3-1-5-10(12)9-20-15/h1-8H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,14,20,12,17,11,18,9,8,13,7,16,10,5,6,2,3,4,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:30OO1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s3s4;s5;s7;s1s8;s2s5;s7;s8;s10;s11;s12s14;s6s13;s13;s16;s17;s18s19;s9;s9;s11;s12;s14;s15;s17;s18;s19;s20;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271875</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Mar-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">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H10N2O4)]</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="0.42327"
                        y3="0.86348"
                        z3="1.1906"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.03207"
                        y3="0.17458"
                        z3="-2.36088"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.8984"
                        y3="-1.2240"
                        z3="2.49651"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.66713"
                        y3="-1.81107"
                        z3="0.66875"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.76703"
                        y3="0.49967"
                        z3="-0.20379"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.56626"
                        y3="-1.09362"
                        z3="1.25541"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.15106"
                        y3="0.22877"
                        z3="-0.29185"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.6992"
                        y3="0.1858"
                        z3="1.01506"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.58068"
                        y3="0.3760"
                        z3="2.01958"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.24635"
                        y3="0.35595"
                        z3="-1.13157"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.93411"
                        y3="0.00816"
                        z3="-1.44319"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.06597"
                        y3="-0.06839"
                        z3="1.19691"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.66994"
                        y3="0.5455"
                        z3="-0.66623"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.31191"
                        y3="-0.24893"
                        z3="-1.2446"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.87749"
                        y3="-0.28226"
                        z3="0.05234"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.28866"
                        y3="-0.08216"
                        z3="0.44629"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.46565"
                        y3="1.41995"
                        z3="-1.44538"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.6274"
                        y3="0.17651"
                        z3="0.80542"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.81262"
                        y3="1.67854"
                        z3="-1.11091"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.39287"
                        y3="1.06424"
                        z3="0.02268"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.28737"
                        y3="-0.57297"
                        z3="2.51232"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.75959"
                        y3="1.16229"
                        z3="2.77158"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.47821"
                        y3="0.03152"
                        z3="-2.43432"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.50063"
                        y3="-0.10922"
                        z3="2.20133"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.95011"
                        y3="-0.42248"
                        z3="-2.11765"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.94776"
                        y3="-0.47801"
                        z3="0.17472"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.00633"
                        y3="1.88991"
                        z3="-2.32035"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.04832"
                        y3="-0.32821"
                        z3="1.67925"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.40468"
                        y3="2.3588"
                        z3="-1.73148"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.43556"
                        y3="1.26377"
                        z3="0.28897"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
               </bondArray>
               <formula concise="C14H10N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.1607999999998</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/C14H10N2O4/c17-14(11-6-2-4-8-13(11)16(18)19)15-12-7-3-1-5-10(12)9-20-15/h1-8H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,14,20,12,17,11,18,9,8,13,7,16,10,5,6,2,3,4,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:30OO1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s3s4;s5;s7;s1s8;s2s5;s7;s8;s10;s11;s12s14;s6s13;s13;s16;s17;s18s19;s9;s9;s11;s12;s14;s15;s17;s18;s19;s20;/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-20943.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=000271875-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">000271875</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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">0.000142 0.000048 0.044316 0.014057</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">-4.933153e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1502.7443579901</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">520</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="0.42327"
                                 y3="0.863484"
                                 z3="1.190595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.032071"
                                 y3="0.174579"
                                 z3="-2.360883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.898395"
                                 y3="-1.223997"
                                 z3="2.496511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.667127"
                                 y3="-1.811067"
                                 z3="0.66875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.767027"
                                 y3="0.499666"
                                 z3="-0.203794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.566255"
                                 y3="-1.093622"
                                 z3="1.255412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.151057"
                                 y3="0.228765"
                                 z3="-0.291853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.699204"
                                 y3="0.185797"
                                 z3="1.015057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.580679"
                                 y3="0.375997"
                                 z3="2.019576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.246348"
                                 y3="0.35595"
                                 z3="-1.131567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.934113"
                                 y3="0.008163"
                                 z3="-1.443185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.065967"
                                 y3="-0.068387"
                                 z3="1.196907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.669941"
                                 y3="0.545496"
                                 z3="-0.666234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.311911"
                                 y3="-0.24893"
                                 z3="-1.244601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.877493"
                                 y3="-0.282262"
                                 z3="0.052342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.288656"
                                 y3="-0.082155"
                                 z3="0.44629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.465651"
                                 y3="1.419947"
                                 z3="-1.445376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.627397"
                                 y3="0.176507"
                                 z3="0.80542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.81262"
                                 y3="1.678539"
                                 z3="-1.110907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.392872"
                                 y3="1.064238"
                                 z3="0.022675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.287365"
                                 y3="-0.572969"
                                 z3="2.512316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.75959"
                                 y3="1.162294"
                                 z3="2.771579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.478209"
                                 y3="0.031516"
                                 z3="-2.434319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.500629"
                                 y3="-0.10922"
                                 z3="2.201334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.950109"
                                 y3="-0.42248"
                                 z3="-2.117654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.947759"
                                 y3="-0.478014"
                                 z3="0.174718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.006333"
                                 y3="1.88991"
                                 z3="-2.320346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.04832"
                                 y3="-0.328213"
                                 z3="1.679246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.404683"
                                 y3="2.3588"
                                 z3="-1.73148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.435561"
                                 y3="1.263771"
                                 z3="0.28897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                        </bondArray>
                        <formula concise="C14H10N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.1607999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H10N2O4/c17-14(11-6-2-4-8-13(11)16(18)19)15-12-7-3-1-5-10(12)9-20-15/h1-8H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,14,20,12,17,11,18,9,8,13,7,16,10,5,6,2,3,4,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:30OO1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s3s4;s5;s7;s1s8;s2s5;s7;s8;s10;s11;s12s14;s6s13;s13;s16;s17;s18s19;s9;s9;s11;s12;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 3.638767 0.000000 3.384246 5.410822 0.000000 2.935049 3.689220 2.280654 0.000000 1.481504 2.301929 4.167390 2.856154 0.000000 2.791536 4.152176 1.291372 1.291252 3.179946 0.000000 2.363423 2.962081 5.126749 3.609132 1.413040 4.238059 0.000000 2.381165 4.302406 5.031912 3.929323 2.305953 4.459689 1.417859 0.000000 1.504809 4.650503 3.858938 3.414764 2.370801 3.556251 2.385312 1.515366 0.000000 2.469497 1.273433 4.288175 2.848536 1.381429 3.088864 2.543393 3.648729 3.642545 0.000000 3.738008 3.048231 6.355514 4.553987 2.544391 5.361872 1.409754 2.475821 3.736014 3.214560 0.000000 3.760009 5.384164 6.212730 5.071298 3.628726 5.725072 2.443683 1.402041 2.655356 4.919137 2.873506 0.000000 2.816108 2.430280 3.631288 2.888115 2.480880 2.527881 3.852338 4.695269 4.220052 1.509662 4.699967 6.062078 0.000000 4.721141 4.443251 7.315366 5.558058 3.769599 6.443323 2.409401 2.809958 4.301745 4.599607 1.415578 2.460497 6.062027 0.000000 4.737980 5.432354 7.264536 5.784463 4.192010 6.605117 2.795187 2.427106 3.895163 5.297424 2.469347 1.419277 6.638556 1.415293 0.000000 2.966946 3.651288 2.378973 2.380752 3.177786 1.483107 4.511383 5.027329 4.202010 2.617745 5.554781 6.398816 1.419318 6.815747 7.179758 0.000000 3.950172 2.937296 4.780240 4.259539 3.583106 3.797525 4.905458 5.852571 5.428491 2.481103 5.581271 7.201308 1.415938 6.982894 7.685209 2.421990 0.000000 4.126524 4.839131 2.794754 3.568239 4.520388 2.462524 5.881944 6.330080 5.351451 3.900719 6.938154 7.707210 2.476601 8.210737 8.550482 1.410003 2.821680 0.000000 4.889171 4.313465 5.010233 5.023809 4.815160 4.281413 6.191780 7.010838 6.370574 3.803678 6.958374 8.393443 2.464263 8.351109 8.984206 2.801316 1.411759 2.441867 0.000000 4.959795 5.104210 4.192648 4.750365 5.195632 3.763743 6.604540 7.214847 6.335977 4.362065 7.546440 8.614733 2.856229 8.894023 9.367690 2.433391 2.448649 1.409506 1.413883 0.000000 2.134714 5.087500 3.251639 2.958321 2.966235 3.161334 3.041727 2.193354 1.108766 4.061164 4.323827 3.115370 4.483280 4.833974 4.361766 4.159001 5.806907 5.256434 6.648825 6.414347 0.000000 2.091542 5.504732 4.376174 4.376268 3.205792 4.295249 3.226351 2.218511 1.102624 4.461897 4.525015 3.051810 4.894965 4.963426 4.382044 4.831554 5.975095 5.818693 6.811001 6.739353 1.816962 0.000000 4.249111 2.451418 6.711487 4.787200 2.850009 5.589073 2.176257 3.459890 4.556469 3.037372 1.091211 3.964437 4.538441 2.203756 3.469655 5.570802 5.229484 6.913419 6.636161 7.369877 5.123740 5.375541 0.000000 4.311914 6.392369 6.502105 5.652504 4.482763 6.218593 3.442485 2.177021 2.965566 5.818797 3.968661 1.095204 6.835754 3.453926 2.188638 7.012510 8.010362 8.251971 9.125630 9.231355 3.261417 3.074934 5.059572 0.000000 5.752433 4.960115 8.296683 6.422271 4.691630 7.368243 3.404756 3.905183 5.395118 5.346166 2.169009 3.448681 6.846069 1.095280 2.175734 7.686960 7.670723 9.081671 9.067152 9.699620 5.905503 6.049423 2.533116 4.353599 0.000000 5.775085 6.469197 8.216407 6.765930 5.285746 7.616251 3.890009 3.420515 4.817076 6.385048 3.454858 2.180322 7.732020 2.177830 1.094881 8.250393 8.775673 9.618201 10.078122 10.456113 5.214658 5.193752 4.370866 2.517413 2.500672 0.000000 4.391267 2.664413 5.736739 4.942206 3.755542 4.677732 4.915087 6.014233 5.830395 2.619881 5.358954 7.285521 2.157938 6.756632 7.598358 3.409255 1.094263 3.915867 2.184054 3.444858 6.345774 6.374896 4.855691 8.172066 7.333506 8.666025 0.000000 4.653390 5.764116 2.468305 3.827849 5.236295 2.631755 6.528992 6.799591 5.683077 4.777420 7.656180 8.132762 3.452728 8.857123 9.072985 2.162670 3.914609 1.093385 3.444933 2.191315 5.405871 6.094803 7.723108 8.567675 9.767142 10.109779 5.008644 0.000000 5.838118 4.985154 6.082255 6.092472 5.704103 5.375632 7.041825 7.920266 7.336654 4.654359 7.711455 9.285397 3.449875 9.111329 9.814073 3.895961 2.173280 3.435468 1.094717 2.180158 7.681438 7.727058 7.299619 10.043044 9.767128 10.902025 2.513703 4.356614 0.000000 5.941301 6.172768 4.855283 5.686548 6.268873 4.632801 7.678891 8.237939 7.280849 5.456189 8.638770 9.637325 3.950725 9.982651 10.430978 3.426263 3.442777 2.172170 2.183031 1.094498 7.315368 7.612085 8.459463 10.211274 10.793397 11.516373 4.354329 2.528185 2.518733 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H10N2O4</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="0.301021"
                                 y3="0.752528"
                                 z3="-1.108126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.007432"
                                 y3="-2.319515"
                                 z3="0.8175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.848272"
                                 y3="2.762204"
                                 z3="0.563659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.560098"
                                 y3="1.230201"
                                 z3="1.6568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.683284"
                                 y3="-0.432169"
                                 z3="-0.304869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.519639"
                                 y3="1.547336"
                                 z3="0.853035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.085588"
                                 y3="-0.450942"
                                 z3="-0.132037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.626484"
                                 y3="0.774603"
                                 z3="-0.596576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.489209"
                                 y3="1.673294"
                                 z3="-1.038497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.308319"
                                 y3="-1.226591"
                                 z3="0.237314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.892084"
                                 y3="-1.468639"
                                 z3="0.416839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.008353"
                                 y3="1.002919"
                                 z3="-0.533099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.745872"
                                 y3="-0.825244"
                                 z3="0.010503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.285077"
                                 y3="-1.223893"
                                 z3="0.476246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.842615"
                                 y3="-0.011465"
                                 z3="0.00484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.317944"
                                 y3="0.450833"
                                 z3="0.253039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.606066"
                                 y3="-1.843806"
                                 z3="-0.466444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.67595"
                                 y3="0.726536"
                                 z3="-0.007567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.972098"
                                 y3="-1.590967"
                                 z3="-0.717632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.507092"
                                 y3="-0.300762"
                                 z3="-0.498046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.272297"
                                 y3="2.474997"
                                 z3="-0.303933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.597123"
                                 y3="2.096246"
                                 z3="-2.051041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.442585"
                                 y3="-2.393898"
                                 z3="0.780963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.438044"
                                 y3="1.947254"
                                 z3="-0.883911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.941415"
                                 y3="-1.994423"
                                 z3="0.894747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.924574"
                                 y3="0.147425"
                                 z3="0.058538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.181373"
                                 y3="-2.838454"
                                 z3="-0.632941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.05949"
                                 y3="1.731464"
                                 z3="0.188666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.61432"
                                 y3="-2.39748"
                                 z3="-1.085724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.564534"
                                 y3="-0.097904"
                                 z3="-0.694494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                        </bondArray>
                        <formula concise="C14H10N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.1607999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H10N2O4/c17-14(11-6-2-4-8-13(11)16(18)19)15-12-7-3-1-5-10(12)9-20-15/h1-8H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,14,20,12,17,11,18,9,8,13,7,16,10,5,6,2,3,4,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:30OO1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s3s4;s5;s7;s1s8;s2s5;s7;s8;s10;s11;s12s14;s6s13;s13;s16;s17;s18s19;s9;s9;s11;s12;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7619844 0.2364051 0.2001738</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= 9870 NPrTT= 51810 LenC2= 8791 LenP2D= 28957.</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= 220 RedAO= T EigKep= 6.78D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 214 214 214 214 214 MxSgAt= 30 MxSgA2= 30.</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">-948.090822449892</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.098228905236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007406455343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.239144164245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.859084740991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.168816141070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.929671976825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.274543749329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105727608259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.405906206454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131362457125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.520071776448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114165569994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.571108215083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051036438635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.573564804444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002456589361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.573954609411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000389804967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.573977726104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023116694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.573988715129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010989024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.574066616907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077901779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.574057089097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009527810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.574067302974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010213877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.574067521443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000218469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.574067778406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000256963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.574067841981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.574067849042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.574067849317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.574067849344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.574067849368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-948.574067849</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.442420152224e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.220930604670e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.825370163609e+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=301063835.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166810 IEndB=      166810 NGot=   939524096 MDV=   643857082</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857082 LenY=   643808241</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=  24310 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523572 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=300906127.</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= 24310 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 1.13D-14 1.08D-09 XBig12= 6.70D+02 1.25D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 1.13D-14 1.08D-09 XBig12= 3.63D+02 7.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 1.13D-14 1.08D-09 XBig12= 1.65D+00 1.00D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 1.13D-14 1.08D-09 XBig12= 2.18D-03 4.49D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">82 vectors produced by pass 4 Test12= 1.13D-14 1.08D-09 XBig12= 5.56D-07 4.21D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.13D-14 1.08D-09 XBig12= 3.83D-11 8.68D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.13D-14 1.08D-09 XBig12= 8.94D-15 1.19D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 463 with 93 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 187.36 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">278.077 9.358 186.665 19.250 -11.048 97.344</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">500.591 7.106 473.357 64.510 -64.519 197.839</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">PT2325.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T09:09:26.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-18.83191 -18.80598 -18.80556 -18.75383 -14.21531 -14.10065 -10.02560 -9.98599 -9.97619 -9.96797 -9.95884 -9.94388 -9.94077 -9.94027 -9.93869 -9.93664 -9.92554 -9.91979 -9.91948 -9.91833 -1.11450 -1.02201 -0.95903 -0.95721 -0.83212 -0.82548 -0.79517 -0.74706 -0.72916 -0.71610 -0.69330 -0.65411 -0.63508 -0.60976 -0.58354 -0.56559 -0.55652 -0.52615 -0.50628 -0.48278 -0.47712 -0.46840 -0.45781 -0.44953 -0.44629 -0.43870 -0.42820 -0.42647 -0.41326 -0.40206 -0.39303 -0.38768 -0.37679 -0.35856 -0.35634 -0.34670 -0.33975 -0.33739 -0.33059 -0.32048 -0.30284 -0.27289 -0.26849 -0.26459 -0.25821 -0.25239 -0.23985 -0.23903 -0.22447 -0.19087</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.14125 -0.08693 -0.06212 -0.05270 -0.05011 -0.03080 -0.00844 0.03940 0.04844 0.06959 0.08295 0.08974 0.10041 0.11298 0.11475 0.12260 0.12534 0.13589 0.13782 0.14714 0.15037 0.15363 0.15606 0.17834 0.18934 0.19127 0.20516 0.21016 0.21745 0.22850 0.23017 0.23957 0.24597 0.25318 0.25573 0.26448 0.27123 0.28045 0.28584 0.29444 0.30101 0.31086 0.31635 0.32093 0.33252 0.33635 0.34007 0.34867 0.35272 0.35600 0.36103 0.36769 0.37386 0.37525 0.38234 0.38762 0.39042 0.39843 0.40200 0.40856 0.42068 0.42884 0.43374 0.43754 0.45817 0.46028 0.47030 0.47505 0.49972 0.50379 0.51408 0.52555 0.55314 0.56098 0.57952 0.58796 0.59646 0.60185 0.60668 0.61506 0.62804 0.63180 0.64094 0.65315 0.67065 0.68387 0.69093 0.70363 0.72539 0.73019 0.75048 0.77733 0.79553 0.81044 0.83404 0.85586 0.87763 0.89224 0.90384 0.91249 0.92032 0.93285 0.94141 0.96224 0.96704 0.98386 1.00206 1.01564 1.03373 1.05409 1.08205 1.09127 1.11899 1.12483 1.14184 1.14996 1.17700 1.18915 1.21651 1.26084 1.27867 1.31425 1.34453 1.42607 1.44843 1.47055 1.60113 1.69883 1.70611 1.74529 22.25132 22.30148 22.49137 22.51548 22.54668 22.55688 22.56683 22.58100 22.63884 22.64439 22.65474 22.67398 22.74872 22.76763 31.33661 31.47892 41.45268 41.48877 41.53914 41.55399</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.212460 -0.243892 -0.206271 -0.199597 -0.153626 0.008046 0.381373 0.167135 -0.409269 0.083198 -0.334791 -0.356419 0.212867 -0.203056 -0.235817 0.288458 -0.348637 -0.350550 -0.227594 -0.206339 0.254510 0.244498 0.302009 0.241598 0.232946 0.231838 0.274056 0.278422 0.243002 0.244362</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.212460 -0.243892 -0.206271 -0.199597 -0.153626 0.008046 0.381373 0.167135 0.089739 0.083198 -0.032782 -0.114821 0.212867 0.029890 -0.003978 0.288458 -0.074581 -0.072128 0.015408 0.038023</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.63143688e-01 1.75402555e-02 -1.18695530e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.78076924e+02 9.35777218e+00 1.86665428e+02 1.92501620e+01 -1.10481673e+01 9.73444892e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.4998 -1.2861 -0.0005 -0.0002 0.0003 9.0418 28.9603 41.9935 55.3005</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">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>
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