<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000234625</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.20427"
                        y3="0.11926"
                        z3="0.26909"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.26931"
                        y3="-1.67978"
                        z3="-0.7418"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.2433"
                        y3="-0.65524"
                        z3="0.34284"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.91397"
                        y3="-1.66978"
                        z3="-0.86521"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.47546"
                        y3="1.4432"
                        z3="0.9763"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.7569"
                        y3="1.45642"
                        z3="0.08764"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.0492"
                        y3="-0.4286"
                        z3="0.98929"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.33484"
                        y3="0.2213"
                        z3="0.37464"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.38039"
                        y3="-0.43373"
                        z3="-0.38424"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.65431"
                        y3="-1.78813"
                        z3="-0.43447"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.19736"
                        y3="-0.76976"
                        z3="0.04894"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.60942"
                        y3="0.25271"
                        z3="-0.49838"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.44185"
                        y3="-0.05462"
                        z3="-0.52107"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.69717"
                        y3="2.00005"
                        z3="0.79406"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.33333"
                        y3="1.06096"
                        z3="-0.0278"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.14338"
                        y3="-1.0558"
                        z3="1.91305"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.12247"
                        y3="0.6420"
                        z3="1.33188"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.03321"
                        y3="-2.60712"
                        z3="-0.63994"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.45777"
                        y3="-0.16659"
                        z3="-1.05459"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.16575"
                        y3="0.03266"
                        z3="-1.58626"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.83116"
                        y3="-1.06523"
                        z3="-0.31037"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.87671"
                        y3="2.98748"
                        z3="1.25158"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.29385"
                        y3="1.06496"
                        z3="-0.55914"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.54348"
                        y3="0.96914"
                        z3="1.04706"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.86571"
                        y3="2.04584"
                        z3="-0.17328"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
               </bondArray>
               <formula concise="C9H10N4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.12189999999993</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/C9H10N4O2/c1-2-15-8(14)4-13-6-12-7-3-10-5-11-9(7)13/h3,5-6H,2,4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,12,7,14,10,9,11,8,6,5,4,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2,14.1/rA:25OO1NN2N2N2CC3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;s3;s3s5;s4s8;s3s4;s1s2s7;s6s9;s1;s5s6;s13;s7;s7;s10;s12;s13;s13;s14;s15;s15;s15;/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-16605.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=000234625.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">000234625</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 16 14 14 14 14 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="25">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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="25">0 0 2 2 2 2 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="25">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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 9 10 12 13 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">11 13 11 7 8 10 9 10 8 14 12 14 11 16 17 9 12 18 19 15 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.3611 1.4786 1.2077 1.4628 1.4003 1.4341 1.406 1.3365 1.3692 1.3549 1.3469 1.3848 1.5228 1.1205 1.1265 1.4485 1.4124 1.0889 1.0977 1.5108 1.1038 1.1033 1.103 1.0977 1.0991 1.0999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">11 7 7 8 9 8 12 3 3 3 11 11 16 3 3 5 4 4 8 3 3 4 1 1 2 6 6 9 1 1 1 15 15 20 5 5 6 13 13 13 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">13 8 10 10 10 14 14 11 16 17 16 17 17 5 9 9 8 12 12 4 18 18 2 7 7 9 19 19 15 20 21 20 21 21 6 22 22 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">117.1256 125.5731 127.9636 106.4632 106.2758 113.5936 119.2752 111.0136 110.6009 109.8231 108.6819 110.5906 106.0092 130.4394 105.5276 124.0308 109.7146 133.4975 116.7877 112.0153 121.0307 126.933 123.6401 108.153 128.1733 119.6352 118.5047 121.8601 103.449 107.2791 107.5179 113.8453 113.9415 110.1796 126.6771 117.3161 116.0068 111.1599 111.7428 111.5386 107.8418 107.7416 106.5857</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">13 13 11 11 11 8 8 8 10 10 10 7 7 10 10 7 7 8 8 10 10 9 9 14 14 8 8 14 14 12 12 3 3 16 16 17 17 3 3 5 5 4 4 8 8 1 1 1 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">11 11 13 13 13 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 10 10 8 8 14 14 12 12 14 14 11 11 11 11 11 11 9 9 9 9 12 12 12 12 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="54">2 7 15 20 21 11 16 17 11 16 17 5 9 5 9 4 18 4 18 8 12 3 18 3 9 6 22 9 19 5 22 1 2 1 2 1 2 4 12 4 12 6 19 6 19 23 24 25 23 24 25 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="54">-0.3597 -178.4021 179.3542 -60.002 58.4891 134.6276 -104.644 12.0157 -45.4621 75.2663 -168.074 -0.1084 179.3458 179.9654 -0.5804 -179.3695 2.1868 0.5544 -177.8893 -0.1156 -179.9719 -0.2666 178.0649 179.5884 0.2229 -0.1615 179.8687 0.0272 -179.9606 0.0416 -179.9883 -143.6666 38.4065 94.4782 -83.4487 -21.5 160.5731 0.4488 -179.6679 179.9476 -0.1692 179.8807 -0.1319 0.0322 -179.9804 178.534 -60.9303 58.2652 62.4556 -177.0087 -57.8132 -65.0552 55.4804 174.676</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">133</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 6105 NPrTT= 31720 LenC2= 5453 LenP2D= 18413.</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= 170 RedAO= T EigKep= 2.07D-03 NBF= 170</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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 11 out of a maximum of 133</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="69">0.00096 0.00480 0.00621 0.00762 0.01080 0.01689 0.01691 0.01737 0.02011 0.02098 0.02156 0.02195 0.02520 0.04065 0.04287 0.05013 0.05217 0.05355 0.05666 0.05745 0.05862 0.06564 0.09994 0.11126 0.13188 0.13506 0.14868 0.15734 0.15995 0.16002 0.16034 0.16368 0.21859 0.22251 0.22988 0.23197 0.23434 0.24387 0.24793 0.25049 0.25082 0.25914 0.27774 0.30197 0.31205 0.31559 0.31672 0.33096 0.33283 0.33360 0.33425 0.33715 0.33834 0.33957 0.33972 0.35039 0.35257 0.37280 0.39168 0.41743 0.42403 0.44564 0.45091 0.48269 0.50436 0.52049 0.54289 0.55621 0.93599</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.19123096D-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">0.00136030 0.00000148 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000090 0.00000026 0.00000026</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="123">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="123">2.61786 2.84015 2.36002 2.75701 2.64139 2.66109 2.66879 2.53799 2.55782 2.58808 2.58716 2.59567 2.89941 2.08997 2.08685 2.71221 2.66662 2.05495 2.06851 2.87925 2.08710 2.08776 2.06593 2.08829 2.08475 2.08449 2.03047 2.17890 2.25369 1.85035 1.81822 1.96253 2.06432 1.96672 1.94037 1.87984 1.89099 1.91128 1.87228 2.23653 1.84432 2.20232 1.92633 2.33584 2.02101 1.98550 2.12298 2.17453 2.17882 1.89855 2.20552 2.09481 2.04797 2.14041 1.86278 1.88222 1.88449 1.96888 1.97001 1.89166 2.22137 2.03279 2.02903 1.91231 1.93899 1.93719 1.89017 1.89028 1.89362 0.00047 -3.11640 -3.14096 -1.02099 1.01965 2.08323 -2.07319 -0.02671 -1.03131 1.09545 -3.14125 0.01768 -3.12892 3.13744 -0.00916 3.12952 0.00718 0.01103 -3.11131 0.00140 -3.13831 -0.00765 3.11403 3.13896 0.00333 -0.00349 3.13945 0.00094 3.14147 0.00151 -3.14143 -2.99003 0.17678 1.13871 -1.97768 -0.89815 2.26865 0.00507 -3.13803 -3.14140 -0.00131 3.13862 -0.00185 -0.00102 -3.14148 3.13999 -1.05540 1.05318 1.07594 -3.11945 -1.01086 -1.07572 1.01208 3.12066</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="123">0.00005 0.00000 -0.00008 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00005 -0.00003 0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00004 -0.00004 0.00001 0.00002 -0.00004 0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="123">0.00008 -0.00001 0.00008 0.00004 -0.00002 0.00004 0.00001 0.00002 0.00002 -0.00003 0.00001 0.00005 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00003 -0.00003 -0.00003 -0.00007 0.00016 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00008 0.00011 -0.00008 0.00009 -0.00001 0.00002 0.00002 -0.00004 0.00004 0.00002 0.00000 -0.00003 0.00001 -0.00004 0.00001 0.00002 -0.00003 -0.00009 0.00002 0.00000 0.00002 0.00002 0.00004 -0.00003 -0.00012 0.00023 0.00023 0.00019 0.00054 0.00048 0.00064 0.00046 0.00041 0.00057 0.00000 0.00014 0.00006 0.00020 -0.00010 -0.00010 -0.00016 -0.00016 0.00008 0.00000 0.00005 0.00005 0.00007 -0.00010 0.00013 -0.00013 0.00000 0.00010 -0.00009 0.00018 0.00130 0.00122 0.00136 0.00127 0.00122 0.00114 -0.00018 -0.00011 -0.00004 0.00002 0.00012 0.00001 0.00003 -0.00007 -0.00008 -0.00009 -0.00004 -0.00011 -0.00013 -0.00007 -0.00004 -0.00006 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="123">0.00024 -0.00010 -0.00004 0.00001 0.00000 -0.00002 0.00005 -0.00006 0.00006 -0.00013 -0.00003 0.00012 -0.00010 0.00001 -0.00002 -0.00006 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00002 0.00006 -0.00004 -0.00004 -0.00002 0.00003 -0.00005 -0.00010 0.00003 -0.00001 0.00002 0.00012 -0.00004 0.00002 0.00003 -0.00005 -0.00002 -0.00004 0.00006 0.00004 0.00006 -0.00008 -0.00002 -0.00012 0.00014 0.00000 -0.00005 0.00005 -0.00002 0.00022 -0.00012 0.00011 -0.00018 -0.00001 0.00003 0.00010 -0.00013 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00004 -0.00003 -0.00012 0.00290 0.00315 0.00319 -0.00229 -0.00232 -0.00237 -0.00132 -0.00135 -0.00140 0.00053 -0.00004 -0.00025 -0.00082 0.00017 -0.00064 0.00099 0.00018 0.00014 0.00047 -0.00070 0.00015 -0.00103 -0.00036 0.00128 -0.00161 0.00046 0.00052 -0.00138 0.00150 -0.00230 -0.00239 -0.00228 -0.00237 -0.00230 -0.00239 0.00044 0.00018 -0.00011 -0.00037 -0.00003 -0.00010 0.00031 0.00024 0.00015 0.00014 0.00018 -0.00017 -0.00018 -0.00014 -0.00011 -0.00012 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="123">0.00032 -0.00010 0.00004 0.00005 -0.00002 0.00002 0.00006 -0.00004 0.00008 -0.00016 -0.00001 0.00018 -0.00011 -0.00002 -0.00003 -0.00010 0.00002 0.00002 0.00000 0.00005 -0.00001 0.00003 0.00000 0.00002 -0.00003 -0.00001 -0.00011 0.00004 -0.00003 -0.00003 0.00000 0.00003 -0.00008 -0.00009 -0.00001 -0.00004 -0.00001 0.00004 0.00012 0.00000 0.00004 -0.00005 -0.00002 -0.00003 0.00005 0.00000 -0.00002 0.00003 -0.00010 -0.00003 0.00013 0.00002 -0.00003 0.00001 0.00003 0.00024 -0.00012 0.00008 -0.00017 -0.00005 0.00003 0.00012 -0.00016 -0.00010 0.00002 -0.00003 0.00002 0.00001 0.00008 -0.00006 -0.00023 0.00314 0.00338 0.00339 -0.00175 -0.00184 -0.00172 -0.00086 -0.00095 -0.00083 0.00053 0.00010 -0.00019 -0.00062 0.00007 -0.00074 0.00083 0.00002 0.00022 0.00046 -0.00064 0.00020 -0.00097 -0.00046 0.00141 -0.00174 0.00046 0.00062 -0.00147 0.00168 -0.00100 -0.00118 -0.00092 -0.00110 -0.00108 -0.00126 0.00027 0.00007 -0.00015 -0.00035 0.00008 -0.00009 0.00034 0.00017 0.00008 0.00005 0.00015 -0.00028 -0.00031 -0.00021 -0.00015 -0.00018 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="123">2.61818 2.84005 2.36006 2.75706 2.64136 2.66111 2.66885 2.53795 2.55790 2.58792 2.58715 2.59585 2.89930 2.08995 2.08682 2.71212 2.66664 2.05497 2.06851 2.87930 2.08708 2.08778 2.06593 2.08831 2.08473 2.08447 2.03036 2.17895 2.25366 1.85032 1.81821 1.96256 2.06424 1.96663 1.94036 1.87980 1.89098 1.91133 1.87240 2.23653 1.84436 2.20227 1.92631 2.33581 2.02106 1.98550 2.12296 2.17456 2.17873 1.89853 2.20564 2.09483 2.04794 2.14042 1.86280 1.88246 1.88437 1.96896 1.96984 1.89161 2.22140 2.03291 2.02887 1.91221 1.93901 1.93716 1.89019 1.89029 1.89370 0.00041 -3.11663 -3.13783 -1.01761 1.02304 2.08148 -2.07503 -0.02843 -1.03217 1.09451 3.14111 0.01821 -3.12882 3.13724 -0.00978 3.12959 0.00644 0.01186 -3.11129 0.00162 -3.13785 -0.00829 3.11422 3.13799 0.00288 -0.00208 3.13771 0.00140 -3.14110 0.00004 -3.13975 -2.99103 0.17560 1.13779 -1.97877 -0.89923 2.26740 0.00534 -3.13796 -3.14155 -0.00166 3.13870 -0.00193 -0.00067 -3.14131 3.14006 -1.05535 1.05333 1.07566 -3.11976 -1.01107 -1.07587 1.01190 3.12058</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000083 0.000018 0.004468 0.001360</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">-3.329298e-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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 9 10 12 13 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">11 13 11 7 8 10 9 10 8 14 12 14 11 16 17 9 12 18 19 15 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.3853 1.5029 1.2489 1.4589 1.3978 1.4082 1.4123 1.343 1.3535 1.3696 1.3691 1.3736 1.5343 1.106 1.1043 1.4352 1.4111 1.0874 1.0946 1.5236 1.1044 1.1048 1.0932 1.1051 1.1032 1.1031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">11 7 7 8 9 8 12 3 3 3 11 11 16 3 3 5 4 4 8 3 3 4 1 1 2 6 6 9 1 1 1 15 15 20 5 5 6 13 13 13 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">13 8 10 10 10 14 14 11 16 17 16 17 17 5 9 9 8 12 12 4 18 18 2 7 7 9 19 19 15 20 21 20 21 21 6 22 22 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">116.3373 124.842 129.1269 106.0172 104.1762 112.4445 118.277 112.685 111.1749 107.7069 108.3456 109.5084 107.2737 128.1439 105.6717 126.1837 110.3705 133.8338 115.7956 113.7608 121.638 124.5911 124.8374 108.7789 126.3667 120.0238 117.3398 122.6364 106.7293 107.843 107.9731 112.8084 112.8732 108.3843 127.2751 116.4702 116.2546 109.5672 111.0958 110.9927 108.2989 108.305 108.4962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-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|-DE/DX =    0.0|-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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">13 13 11 11 11 8 8 8 10 10 10 7 7 10 10 7 7 8 8 10 10 9 9 14 14 8 8 14 14 12 12 3 3 16 16 17 17 3 3 5 5 4 4 8 8 1 1 1 20 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">11 11 13 13 13 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 10 10 8 8 14 14 12 12 14 14 11 11 11 11 11 11 9 9 9 9 12 12 12 12 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">2 7 15 20 21 11 16 17 11 16 17 5 9 5 9 4 18 4 18 8 12 3 18 3 9 6 22 9 19 5 22 1 2 1 2 1 2 4 12 4 12 6 19 6 19 23 24 25 23 24 25 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">0.0267 -178.5564 -179.9639 -58.4982 58.4217 119.3604 -118.7852 -1.5303 -59.0895 62.7649 180.0198 1.0129 -179.2738 179.7619 -0.5248 179.3083 0.4116 0.6319 -178.2649 0.0803 -179.812 -0.4383 178.4207 179.849 0.1909 -0.1999 179.8771 0.0541 -180.0071 0.0863 -179.9905 -171.3158 10.1285 65.2432 -113.3125 -51.4601 129.9842 0.2905 -179.7959 -179.9889 -0.0752 179.8296 -0.1059 -0.0582 -179.9937 179.908 -60.4699 60.343 61.6468 -178.7311 -57.9182 -61.6344 57.9876</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.204268"
                                 y3="0.119255"
                                 z3="0.269085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.269312"
                                 y3="-1.679777"
                                 z3="-0.741804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.2433"
                                 y3="-0.65524"
                                 z3="0.342843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.913972"
                                 y3="-1.669775"
                                 z3="-0.865213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.475456"
                                 y3="1.443198"
                                 z3="0.976297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.756899"
                                 y3="1.456422"
                                 z3="0.087644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.049203"
                                 y3="-0.428601"
                                 z3="0.989292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.334844"
                                 y3="0.221297"
                                 z3="0.374639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.380389"
                                 y3="-0.433726"
                                 z3="-0.384235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.654307"
                                 y3="-1.788126"
                                 z3="-0.434469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.197363"
                                 y3="-0.769762"
                                 z3="0.048936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.60942"
                                 y3="0.252708"
                                 z3="-0.498384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.441852"
                                 y3="-0.054618"
                                 z3="-0.52107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.697166"
                                 y3="2.000045"
                                 z3="0.794055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.333329"
                                 y3="1.060961"
                                 z3="-0.0278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.143375"
                                 y3="-1.055798"
                                 z3="1.913051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.122468"
                                 y3="0.641999"
                                 z3="1.331877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.033214"
                                 y3="-2.607122"
                                 z3="-0.639938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.457765"
                                 y3="-0.166587"
                                 z3="-1.05459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.165746"
                                 y3="0.032661"
                                 z3="-1.586257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.831159"
                                 y3="-1.065233"
                                 z3="-0.310374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.876708"
                                 y3="2.987476"
                                 z3="1.251575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.29385"
                                 y3="1.064956"
                                 z3="-0.559144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.543476"
                                 y3="0.969141"
                                 z3="1.047065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.865714"
                                 y3="2.045845"
                                 z3="-0.173282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                        </bondArray>
                        <formula concise="C9H10N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.12189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10N4O2/c1-2-15-8(14)4-13-6-12-7-3-10-5-11-9(7)13/h3,5-6H,2,4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,12,7,14,10,9,11,8,6,5,4,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2,14.1/rA:25OO1NN2N2N2CC3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;s3;s3s5;s4s8;s3s4;s1s2s7;s6s9;s1;s5s6;s13;s7;s7;s10;s12;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.265514 0.000000 3.534262 2.922217 0.000000 5.539282 4.185116 2.297787 0.000000 4.914549 5.169926 2.514541 3.643358 0.000000 7.090753 6.843899 4.107264 3.751989 2.448441 0.000000 2.337338 2.459838 1.462814 3.709462 3.142881 5.240696 0.000000 4.541486 4.224981 1.400284 2.334261 1.369236 2.733908 2.546340 0.000000 5.649868 4.827030 2.268228 1.405952 2.488533 2.385395 3.694415 1.448485 0.000000 4.361386 2.941724 1.434075 1.336527 3.620221 4.519488 2.603334 2.270587 2.194603 0.000000 1.361130 1.207714 2.460962 4.306828 4.387116 6.356936 1.522804 3.683038 4.610463 3.066393 0.000000 6.858073 6.192999 3.586474 2.589411 2.854077 1.346888 4.937624 2.436566 1.412352 3.591905 5.921464 0.000000 1.478577 2.722094 4.801848 6.566861 6.284910 8.359025 3.732442 5.852234 6.834136 5.383622 2.423648 8.057167 0.000000 6.216099 6.369133 3.643568 4.102943 1.354941 1.384766 4.468973 2.279424 2.722491 4.475800 5.673046 2.357073 7.544321 0.000000 2.346881 4.172487 5.846496 7.789836 6.893030 9.099558 4.648334 6.732869 7.865277 6.643377 3.632040 8.991523 1.510815 8.126880 0.000000 2.886287 2.950481 2.132807 4.176492 3.739086 5.801383 1.120524 3.184219 4.252224 3.046115 2.160470 5.487829 4.219865 5.033893 5.079693 0.000000 2.395137 3.317536 2.127520 4.403575 2.741818 5.100943 1.126462 2.670520 4.046261 3.490332 2.189613 5.088435 3.864841 4.089394 4.444727 1.794635 0.000000 4.279607 2.422907 2.202762 2.172764 4.614476 5.604170 2.903890 3.301652 3.257992 1.088879 2.921298 4.633298 5.095635 5.544123 6.474625 3.186976 3.953646 0.000000 7.780782 6.902256 4.466913 2.960797 3.950959 2.104773 5.879864 3.456268 2.199143 4.180937 6.772911 1.097662 8.916298 3.348357 9.921023 6.400809 6.122747 5.128064 0.000000 2.091467 2.691098 4.861514 6.354618 6.354483 8.221760 4.069282 5.842704 6.671901 5.279658 2.681841 7.853986 1.103846 7.525692 2.202144 4.750224 4.260087 4.994176 8.642182 0.000000 2.094173 2.669617 5.132730 6.794859 6.908049 8.959459 4.049398 6.335929 7.239522 5.534285 2.674563 8.544922 1.103311 8.203132 2.202890 4.306212 4.400684 5.050377 9.361919 1.809979 0.000000 6.794869 7.227609 4.585849 5.205539 2.103350 2.115088 5.210677 3.286047 3.824504 5.530659 6.427237 3.328390 8.121449 1.102987 8.529535 5.739920 4.636930 6.583692 4.215003 8.147416 8.847336 0.000000 3.335541 4.874816 6.819603 8.656834 7.928604 10.079144 5.668747 7.731797 8.804491 7.512157 4.529587 9.936709 2.164438 9.140236 1.097699 6.093992 5.522503 7.258529 10.833254 2.578647 2.595969 9.543266 0.000000 2.607576 4.575693 6.051555 8.138441 7.035279 9.362420 4.706964 6.951454 8.173389 6.943341 3.900835 9.310059 2.172718 8.308728 1.099058 4.920488 4.442235 6.782229 10.282590 3.116010 2.547295 8.661120 1.775429 0.000000 2.582216 4.576547 5.802092 7.762006 6.472646 8.646673 4.694701 6.486610 7.661513 6.725934 3.885501 8.668848 2.170843 7.624631 1.099921 5.275299 4.271789 6.724651 9.622828 2.557218 3.114289 7.928555 1.774994 1.762924 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4242051 0.2916374 0.2533744</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-14.00921 -10.05634 -9.99392 -9.98332 -9.98299 -9.97519 -9.97346 -9.95832 -9.95247 -9.90667 -1.05881 -0.97706 -0.96580 -0.90907 -0.85243 -0.82155 -0.74207 -0.71885 -0.69665 -0.62147 -0.60823 -0.59742 -0.55990 -0.53451 -0.50703 -0.49550 -0.48229 -0.47185 -0.45497 -0.44334 -0.42040 -0.41750 -0.41102 -0.40517 -0.38082 -0.37897 -0.37560 -0.36454 -0.35020 -0.33674 -0.32745 -0.31057 -0.28558 -0.26918 -0.26307 -0.24835 -0.23851 -0.23306 -0.20270</array>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </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>
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                           <atom elementType="H"
                                 id="a19"
                                 x3="4.592259"
                                 y3="-0.444039"
                                 z3="-0.805655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.218537"
                                 y3="0.639649"
                                 z3="-1.518555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.684034"
                                 y3="-0.936246"
                                 z3="-0.804485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.910918"
                                 y3="3.034092"
                                 z3="0.849196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.529303"
                                 y3="0.789834"
                                 z3="-0.449561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.83638"
                                 y3="0.279145"
                                 z3="1.119787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.369236"
                                 y3="1.852488"
                                 z3="0.404048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C9H10N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.12189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10N4O2/c1-2-15-8(14)4-13-6-12-7-3-10-5-11-9(7)13/h3,5-6H,2,4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,12,7,14,10,9,11,8,6,5,4,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2,14.1/rA:25OO1NN2N2N2CC3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;s3;s3s5;s4s8;s3s4;s1s2s7;s6s9;s1;s5s6;s13;s7;s7;s10;s12;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.335671 0.000000 3.672751 2.865208 0.000000 5.739346 4.192021 2.304521 0.000000 4.974593 4.716729 2.474442 3.642774 0.000000 7.230550 6.417464 4.099053 3.782717 2.457848 0.000000 2.375214 2.487189 1.458948 3.716293 3.070223 5.204977 0.000000 4.690425 3.947135 1.397763 2.337845 1.353538 2.722803 2.532271 0.000000 5.823950 4.606190 2.257758 1.412264 2.487122 2.408089 3.675802 1.435241 0.000000 4.519971 3.099297 1.408187 1.343047 3.566983 4.512102 2.589291 2.241194 2.174235 0.000000 1.385312 1.248866 2.491830 4.400953 4.173597 6.216277 1.534304 3.609794 4.586569 3.201246 0.000000 7.023719 5.868070 3.568578 2.597331 2.853960 1.369067 4.904961 2.411188 1.411115 3.573900 5.844077 0.000000 1.502945 2.784186 4.937857 6.792034 6.278092 8.441155 3.783985 5.964295 6.993474 5.586688 2.454660 8.192501 0.000000 6.306977 5.882667 3.619364 4.112133 1.369553 1.373571 4.414590 2.263452 2.725868 4.440917 5.471099 2.354308 7.560251 0.000000 2.428709 4.268314 6.099445 8.118737 7.181574 9.487725 4.781841 7.061982 8.218169 6.889523 3.718514 9.376448 1.523636 8.471310 0.000000 2.662765 3.135052 2.125409 4.156473 3.811503 5.889954 1.105964 3.252483 4.280710 2.961775 2.155325 5.536918 4.070082 5.128841 4.896294 0.000000 2.573025 3.229349 2.080404 4.361987 2.600079 4.986738 1.104311 2.595297 3.967038 3.435012 2.169154 4.985430 4.024249 3.962654 4.791481 1.779880 0.000000 4.438718 2.901702 2.184491 2.155123 4.562088 5.594811 2.906571 3.276963 3.231984 1.087433 3.171492 4.610286 5.343192 5.509508 6.673689 3.045106 3.932249 0.000000 7.971519 6.628768 4.459850 2.981110 3.947282 2.109268 5.859544 3.434780 2.203509 4.185303 6.733438 1.094607 9.089953 3.335277 10.331510 6.448088 6.028319 5.126830 0.000000 2.120347 2.725836 5.075602 6.794749 6.216008 8.246730 4.113853 5.950690 6.923281 5.711056 2.704502 8.034138 1.104445 7.404507 2.201345 4.647323 4.282226 5.564988 8.905769 0.000000 2.122295 2.726850 5.134921 6.764479 6.825009 8.877006 4.099946 6.307292 7.184836 5.523569 2.706153 8.465276 1.104793 8.115100 2.202409 4.245976 4.592628 5.073329 9.289342 1.791655 0.000000 6.832411 6.664210 4.542423 5.204306 2.098952 2.100098 5.128909 3.256581 3.818737 5.478984 6.161873 3.325366 8.067072 1.093241 8.840794 5.827637 4.484821 6.531710 4.202717 7.884715 8.728203 0.000000 3.400776 4.916122 7.032782 8.949598 8.156642 10.408246 5.775795 8.007412 9.109000 7.731254 4.581107 10.269028 2.161125 9.421748 1.105075 5.916548 5.833662 7.445744 11.195462 2.550479 2.551537 9.789853 0.000000 2.684937 4.688439 6.251232 8.305665 7.452774 9.812010 4.860033 7.294892 8.462018 7.018920 3.998639 9.669197 2.179110 8.786335 1.103204 4.722987 4.917770 6.735249 10.629526 3.115803 2.551059 9.174866 1.789916 0.000000 2.682274 4.685581 6.200837 8.328121 6.898411 9.244366 4.870348 6.987334 8.239230 7.165214 3.995720 9.292351 2.177707 8.133612 1.103063 5.085546 4.628402 7.110579 10.294114 2.547840 3.115621 8.375876 1.789870 1.790507 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5370525 0.2793148 0.2485511</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= 165 165 166 166 166 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 6105 NPrTT= 31720 LenC2= 5433 LenP2D= 18309.</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= 170 RedAO= T EigKep= 2.00D-03 NBF= 170</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25.</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">-717.262254779493</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.175005967329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.087248812164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.425209046454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.250203079125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.427074919744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001865873290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.473714285306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046639365562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.489514689335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015800404028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.490140641901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000625952566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.490214582166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073940265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.490225229215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010647049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.490227239259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002010044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.490206956660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000020282599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.490207112688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000156028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.490207120412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.490207202097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.490207208614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.490207208771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.490207208851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.490207208841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-717.490207209</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.145666511727e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.548847848775e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.179417202000e+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=108247740.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107340 IEndB=      107340 NGot=   939524096 MDV=   833776377</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   833776377 LenY=   833747036</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=  14535 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">-2.22995023e+00 2.89711075e-02 5.61910165e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">8 8 7 7 7 7 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">-0.002045025 0.013307979 0.009446168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002051627 -0.052284039 -0.043397269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004842370 -0.001793430 -0.002917310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005853841 -0.006833192 -0.006256878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015028750 -0.010782268 0.000203547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002774753 0.018357405 0.008872840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003851130 0.007052716 0.013404905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012849815 0.001819766 -0.002363901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013616290 -0.000989521 0.004163498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000404288 0.014756223 0.010082099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005224177 0.040783927 0.039321535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003772503 -0.012177376 -0.005124228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000494179 0.000806528 0.000985905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011003335 0.000790121 -0.004165189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008895658 0.006237906 -0.000052656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000370308 0.002561401 -0.006590846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002831567 -0.013564858 -0.007316665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002000894 0.000935654 0.000032698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000716586 0.001310358 0.001005316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003310664 -0.001541038 -0.001170027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002720565 -0.000401326 -0.003099597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001481251 -0.005840603 -0.002580439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004105354 -0.000741861 -0.002710950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000255228 -0.002924855 0.002738248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002383949 0.001154382 -0.002510803</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.052284039</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012039645</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-717.498855739695</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.498890030149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034290455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.498889555982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000474167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.498890311170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000755188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.498890420467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.498890438556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.498890440255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.498890440358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.498890440382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.498890440386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-717.498890440</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.143576126332e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.540116018328e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.175211249735e+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=108247740.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107340 IEndB=      107340 NGot=   939524096 MDV=   833776377</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   833776377 LenY=   833747036</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=  14535 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="170">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="170">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="170">-18.830092 -18.787693 -14.085636 -14.026791 -14.013999 -14.012297 -10.056184 -9.992641 -9.985411 -9.983475 -9.976370 -9.972489 -9.959426 -9.953536 -9.910981 -1.034198 -0.973021 -0.956953 -0.909960 -0.854134 -0.821287 -0.737236 -0.720217 -0.699458 -0.624875 -0.607216 -0.600364 -0.560173 -0.533934 -0.502882 -0.495040 -0.484379 -0.467315 -0.456073 -0.435767 -0.419771 -0.415752 -0.415317 -0.402623 -0.379302 -0.376439 -0.368581 -0.366557 -0.351380 -0.334796 -0.324810 -0.311038 -0.280984 -0.272904 -0.257695 -0.252508 -0.237298 -0.237123 -0.207433 -0.090254 -0.070655 -0.056219 -0.024316 0.026375 0.064138 0.076622 0.078364 0.091204 0.096191 0.100685 0.107718 0.122516 0.132237 0.138808 0.144069 0.147097 0.152440 0.159939 0.166938 0.172385 0.182307 0.191096 0.206853 0.214922 0.227431 0.238763 0.246848 0.249191 0.253087 0.255826 0.262557 0.268584 0.276279 0.283056 0.290249 0.301234 0.313422 0.314155 0.322995 0.330414 0.344390 0.349819 0.369322 0.377652 0.384768 0.401007 0.412417 0.417739 0.438211 0.449313 0.456178 0.481471 0.486434 0.498088 0.505955 0.549322 0.554623 0.571682 0.587034 0.602589 0.614152 0.616684 0.644682 0.659778 0.669949 0.687326 0.725303 0.733782 0.740777 0.772707 0.801202 0.815317 0.835618 0.837272 0.857347 0.866992 0.882339 0.903297 0.929909 0.937254 0.956926 0.997160 1.027067 1.047659 1.054792 1.065200 1.076945 1.109317 1.131255 1.158615 1.195772 1.213331 1.241281 1.277972 1.370408 1.406699 1.448674 1.486045 1.630327 1.694399 22.332856 22.371718 22.431853 22.469560 22.482825 22.544276 22.574776 22.601198 22.664498 31.447823 31.484701 31.502932 31.538826 41.480224 41.509488</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="170">29.115693 29.117018 22.044773 22.046129 22.047051 22.046729 15.957175 15.952724 15.955407 15.956046 15.959820 15.956372 15.955190 15.952315 15.956497 2.485453 1.835044 2.781317 1.860826 1.988523 2.113594 1.652493 1.802607 1.664628 1.705091 1.677306 1.775246 1.596536 1.640506 1.641373 1.555348 1.353977 1.428203 1.390258 1.561674 1.403363 1.807791 1.435817 1.564400 1.397259 1.499197 1.413233 1.310575 1.342646 1.337119 2.011014 1.468672 2.225570 1.992157 2.294110 1.673850 1.896932 1.657619 1.918540 1.693899 2.277469 1.869907 1.942709 2.254587 1.417078 1.310444 2.099798 1.347055 1.566472 1.659709 1.827958 1.731513 1.552458 1.343413 1.169497 1.225033 1.396407 1.668760 1.575592 1.138474 1.624036 1.317859 1.628524 1.582899 1.299140 1.696099 1.514299 1.278574 1.981590 1.548160 1.427054 1.454817 1.679805 1.814780 1.381238 2.078258 1.691373 2.185858 1.960149 1.669095 1.935820 1.455492 1.848597 2.146303 1.884579 2.010779 2.695365 2.333168 2.504769 2.560293 1.874594 2.346579 2.642972 2.250272 2.826390 2.987658 2.566105 2.175699 2.609153 2.374397 2.196481 2.323532 2.113432 2.198062 2.022336 2.253232 2.587827 2.582229 2.326844 2.490892 2.819035 2.580210 2.825498 2.536952 2.791347 2.505108 2.593024 2.887753 2.738042 3.039804 2.871004 2.730627 2.756564 2.479708 2.717712 2.586278 2.750456 2.951787 2.692505 2.763632 2.865941 2.846192 2.650256 3.205445 3.780209 3.747623 3.797906 4.183069 5.047543 5.302487 57.407398 57.405662 57.400406 57.404232 57.398021 57.396585 57.394745 57.382706 57.391629 80.073037 80.071914 80.069327 80.068553 105.850050 105.842175</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.143576126332D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1539.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-18T11:51:23.000+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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O N N N N 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="25">-0.241490 -0.208323 -0.189236 -0.056694 -0.018144 -0.004186 -0.494155 0.126157 0.042695 -0.179147 0.272486 -0.314300 -0.236262 -0.345929 -0.677210 0.262872 0.293722 0.301198 0.262036 0.235641 0.232581 0.247056 0.218068 0.233434 0.237128</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="49">-14.01230 -10.05618 -9.99264 -9.98541 -9.98347 -9.97637 -9.97249 -9.95943 -9.95354 -9.91098 -1.03420 -0.97302 -0.95695 -0.90996 -0.85413 -0.82129 -0.73724 -0.72022 -0.69946 -0.62487 -0.60722 -0.60036 -0.56017 -0.53393 -0.50288 -0.49504 -0.48438 -0.46731 -0.45607 -0.43577 -0.41977 -0.41575 -0.41532 -0.40262 -0.37930 -0.37644 -0.36858 -0.36656 -0.35138 -0.33480 -0.32481 -0.31104 -0.28098 -0.27290 -0.25769 -0.25251 -0.23730 -0.23712 -0.20743</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.09025 -0.07066 -0.05622 -0.02432 0.02637 0.06414 0.07662 0.07836 0.09120 0.09619 0.10069 0.10772 0.12252 0.13224 0.13881 0.14407 0.14710 0.15244 0.15994 0.16694 0.17238 0.18231 0.19110 0.20685 0.21492 0.22743 0.23876 0.24685 0.24919 0.25309 0.25583 0.26256 0.26858 0.27628 0.28306 0.29025 0.30123 0.31342 0.31415 0.32299 0.33041 0.34439 0.34982 0.36932 0.37765 0.38477 0.40101 0.41242 0.41774 0.43821 0.44931 0.45618 0.48147 0.48643 0.49809 0.50595 0.54932 0.55462 0.57168 0.58703 0.60259 0.61415 0.61668 0.64468 0.65978 0.66995 0.68733 0.72530 0.73378 0.74078 0.77271 0.80120 0.81532 0.83562 0.83727 0.85735 0.86699 0.88234 0.90330 0.92991 0.93725 0.95693 0.99716 1.02707 1.04766 1.05479 1.06520 1.07694 1.10932 1.13126 1.15862 1.19577 1.21333 1.24128 1.27797 1.37041 1.40670 1.44867 1.48605 1.63033 1.69440 22.33286 22.37172 22.43185 22.46956 22.48282 22.54428 22.57478 22.60120 22.66450 31.44782 31.48470 31.50293 31.53883 41.48022 41.50949</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="170">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="170">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="170">-18.83009 -18.78769 -14.08564 -14.02679 -14.01400 -14.01230 -10.05618 -9.99264 -9.98541 -9.98347 -9.97637 -9.97249 -9.95943 -9.95354 -9.91098 -1.03420 -0.97302 -0.95695 -0.90996 -0.85413 -0.82129 -0.73724 -0.72022 -0.69946 -0.62487 -0.60722 -0.60036 -0.56017 -0.53393 -0.50288 -0.49504 -0.48438 -0.46731 -0.45607 -0.43577 -0.41977 -0.41575 -0.41532 -0.40262 -0.37930 -0.37644 -0.36858 -0.36656 -0.35138 -0.33480 -0.32481 -0.31104 -0.28098 -0.27290 -0.25769 -0.25251 -0.23730 -0.23712 -0.20743 -0.09025 -0.07066 -0.05622 -0.02432 0.02637 0.06414 0.07662 0.07836 0.09120 0.09619 0.10069 0.10772 0.12252 0.13224 0.13881 0.14407 0.14710 0.15244 0.15994 0.16694 0.17238 0.18231 0.19110 0.20685 0.21492 0.22743 0.23876 0.24685 0.24919 0.25309 0.25583 0.26256 0.26858 0.27628 0.28306 0.29025 0.30123 0.31342 0.31415 0.32299 0.33041 0.34439 0.34982 0.36932 0.37765 0.38477 0.40101 0.41242 0.41774 0.43821 0.44931 0.45618 0.48147 0.48643 0.49809 0.50595 0.54932 0.55462 0.57168 0.58703 0.60259 0.61415 0.61668 0.64468 0.65978 0.66995 0.68733 0.72530 0.73378 0.74078 0.77271 0.80120 0.81532 0.83562 0.83727 0.85735 0.86699 0.88234 0.90330 0.92991 0.93725 0.95693 0.99716 1.02707 1.04766 1.05479 1.06520 1.07694 1.10932 1.13126 1.15862 1.19577 1.21333 1.24128 1.27797 1.37041 1.40670 1.44867 1.48605 1.63033 1.69440 22.33286 22.37172 22.43185 22.46956 22.48282 22.54428 22.57478 22.60120 22.66450 31.44782 31.48470 31.50293 31.53883 41.48022 41.50949</array>
                        <matrix cols="170"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="170">0.58054 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09178 0.02544 0.08402 0.00068 -0.00280 0.00237 0.00318 -0.00682 0.02304 -0.00534 0.00743 -0.00046 0.02271 -0.03311 0.01534 -0.00261 0.00771 -0.00303 -0.00256 -0.00971 0.00689 -0.01963 0.00659 -0.00654 -0.00066 0.01164 0.01197 0.01701 0.00304 -0.00084 -0.03191 0.00753 -0.00030 -0.00210 -0.00107 0.00465 0.00152 -0.00333 0.00055 -0.00161 -0.00012 -0.00422 0.00805 -0.05770 -0.00709 -0.01344 -0.00155 0.00182 0.00283 -0.00925 -0.00059 0.00457 0.00572 -0.00303 0.01702 -0.00470 0.00450 -0.00843 0.00121 0.00050 -0.01371 0.00541 0.01569 -0.01446 -0.01308 -0.00105 -0.00159 -0.00289 0.00695 0.00025 0.00924 -0.00496 -0.00096 -0.01975 0.00466 -0.00622 -0.00501 0.00553 0.00640 -0.00503 -0.00664 0.00073 0.00351 0.00128 -0.00137 0.00303 -0.00091 -0.00261 -0.00017 0.00478 0.00759 -0.00951 0.00537 -0.00160 -0.01172 0.00550 -0.00161 0.00358 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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">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="170">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="170">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="170">1.13242 0.85926 0.95310 0.89437 0.99532 1.22749 1.19016 0.16926 0.43561 0.40029 1.13255 0.85913 0.97860 0.85925 1.28549 1.02996 1.05672 0.43861 0.34668 0.23657 1.15919 0.83103 0.82965 0.68948 0.98149 0.99747 1.11435 0.11003 0.09513 0.35644 1.15987 0.83021 0.89399 0.78223 0.95781 1.01850 0.91527 0.02860 0.19243 0.28714 1.15976 0.83032 0.89010 0.72878 1.05212 0.96909 0.90514 0.14619 0.05588 0.29095 1.15982 0.83031 0.89573 0.73509 1.09677 0.96460 0.84784 0.22101 0.02303 0.23440 1.17421 0.81420 0.72999 0.70036 0.77868 0.98640 0.91317 0.06014 0.20710 0.13626 1.17429 0.81408 0.77137 0.25555 0.85926 0.88923 0.84429 0.05609 0.00528 0.19288 1.17431 0.81403 0.76466 0.35840 0.93049 0.85042 0.83395 -0.05504 0.07286 0.20656 1.17446 0.81416 0.78650 0.42883 0.90003 0.86074 0.79243 0.10499 0.12714 0.18416 1.17464 0.81405 0.80920 0.21813 0.83525 0.74520 0.85890 0.05135 0.14882 0.07369 1.17444 0.81410 0.77033 0.52395 0.94672 0.86242 0.76481 0.17724 0.09380 0.18632 1.17445 0.81422 0.75222 0.60490 0.74062 0.97256 0.85730 0.03501 0.16875 0.10637 1.17447 0.81424 0.78386 0.47365 0.82751 0.94669 0.77914 0.18783 0.15887 0.20247 1.17421 0.81437 0.72609 0.68411 0.88712 0.92237 0.91404 0.15321 0.20388 0.18870 0.50526 0.22370 0.49872 0.19918 0.51045 0.21013 0.51214 0.22326 0.51248 0.25034 0.51276 0.25446 0.51470 0.23467 0.50638 0.27586 0.50843 0.26027 0.50818 0.25705</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O N N N N 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="25">-0.257281 -0.223556 -0.164250 -0.066040 -0.028347 -0.008588 -0.500511 0.137684 0.049355 -0.173435 0.270769 -0.314141 -0.226407 -0.348713 -0.668104 0.271042 0.302095 0.279419 0.264592 0.237177 0.232774 0.250636 0.217752 0.231304 0.234773</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">-2.32471259e+00 -5.18294713e-02 7.27585549e-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">-5.9088 -0.1317 1.8493</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1929</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.9748 -90.1461 -89.9191</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.2291 0.8357 -5.0868</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.3719 -3.7994 -3.5724 -1.2291 0.8357 -5.0868</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-126.0162 12.6696 2.5230 -14.2073 -8.6962 -16.3324 8.4015 4.7564 7.8529 6.9117</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4288.3120 -725.6976 -281.1831 -224.6404 10.9010 13.3905 -81.5198 -51.4060 -98.0845 -965.8474 -823.6352 -181.5126 -34.6845 8.0135 -18.2843</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">-717.4988904</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.188E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.7E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.480796,-2.8247849,-2.6560111,-0.9138195,0.6213016,-3.7819084</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H10N4O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.3247126 -0.0518295 0.7275855</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.27424486"
                        y3="0.17944143"
                        z3="0.32328949">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000048913 -0.000023806 -0.000006663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001468 0.000040108 0.000072317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000032604 -0.000022065 0.000038800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000023025 -0.000015745 0.000032798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000051183 0.000050281 -0.000054527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000013067 -0.000018377 -0.000069805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000051165 0.000047680 -0.000040772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000043240 -0.000005355 -0.000067306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000003085 0.000019440 0.000039906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000023139 0.000031397 -0.000052113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000077506 -0.000066579 -0.000054447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001661 0.000014657 -0.000000265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000021476 0.000057829 -0.000006334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000045962 -0.000056101 0.000163266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002881 -0.000015526 -0.000016551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000008305 -0.000006996 0.000018739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000013076 -0.000020534 0.000023513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002856 -0.000011581 0.000001490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005881 0.000004259 0.000008963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004641 -0.000017703 0.000001111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005908 -0.000007075 0.000017070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002346 0.000014097 -0.000046198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000013049 0.000007254 0.000006560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000097 0.000003565 -0.000006361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003232 -0.000003122 -0.000003191</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.0009195"
                        y3="-0.92895184"
                        z3="-1.29085671"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.30157249"
                        y3="-0.65593249"
                        z3="0.39241696"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.00578306"
                        y3="-1.90101535"
                        z3="-0.53292217"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.51037492"
                        y3="1.47424122"
                        z3="0.74458065"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.85337009"
                        y3="1.35455205"
                        z3="0.0117343"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.01262251"
                        y3="-0.2688655"
                        z3="0.89401532"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.41614454"
                        y3="0.18594109"
                        z3="0.3402669"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.47022588"
                        y3="-0.60141144"
                        z3="-0.23323684"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.71798872"
                        y3="-1.88607389"
                        z3="-0.15195363"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.11093953"
                        y3="-0.38781096"
                        z3="-0.1707099"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.71285997"
                        y3="0.05065588"
                        z3="-0.38127433"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.47698468"
                        y3="0.12471143"
                        z3="-0.57630146"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.76188951"
                        y3="1.99412298"
                        z3="0.54681927"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.61689688"
                        y3="0.80254254"
                        z3="0.17377301"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.30462058"
                        y3="-0.88392644"
                        z3="1.76556138"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.94543021"
                        y3="0.77796337"
                        z3="1.23917889"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.03265869"
                        y3="-2.72350988"
                        z3="-0.25935594"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.59225862"
                        y3="-0.44403897"
                        z3="-0.80565502"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.21853687"
                        y3="0.63964944"
                        z3="-1.51855548"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.68403358"
                        y3="-0.93624561"
                        z3="-0.80448531"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.91091797"
                        y3="3.0340918"
                        z3="0.84919615"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.52930263"
                        y3="0.78983446"
                        z3="-0.449561"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.83637979"
                        y3="0.27914534"
                        z3="1.11978672"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.36923586"
                        y3="1.85248834"
                        z3="0.40404775"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.12189999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H10N4O2/c1-2-15-8(14)4-13-6-12-7-3-10-5-11-9(7)13/h3,5-6H,2,4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,12,7,14,10,9,11,8,6,5,4,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2,14.1/rA:25OO1NN2N2N2CC3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;s3;s3s5;s4s8;s3s4;s1s2s7;s6s9;s1;s5s6;s13;s7;s7;s10;s12;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000234625</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H10N4O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.27425"
                        y3="0.17944"
                        z3="0.32329"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.00092"
                        y3="-0.92895"
                        z3="-1.29086"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.30157"
                        y3="-0.65593"
                        z3="0.39242"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.00578"
                        y3="-1.90102"
                        z3="-0.53292"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.51038"
                        y3="1.47424"
                        z3="0.74458"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.85337"
                        y3="1.35455"
                        z3="0.01173"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.01262"
                        y3="-0.26887"
                        z3="0.89402"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.41615"
                        y3="0.18594"
                        z3="0.34027"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.47023"
                        y3="-0.60141"
                        z3="-0.23324"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.71799"
                        y3="-1.88607"
                        z3="-0.15195"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.11094"
                        y3="-0.38781"
                        z3="-0.17071"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.71286"
                        y3="0.05066"
                        z3="-0.38127"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.47698"
                        y3="0.12471"
                        z3="-0.5763"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.76189"
                        y3="1.99412"
                        z3="0.54682"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.6169"
                        y3="0.80254"
                        z3="0.17377"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.30462"
                        y3="-0.88393"
                        z3="1.76556"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.94543"
                        y3="0.77796"
                        z3="1.23918"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.03266"
                        y3="-2.72351"
                        z3="-0.25936"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.59226"
                        y3="-0.44404"
                        z3="-0.80566"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.21854"
                        y3="0.63965"
                        z3="-1.51856"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.68403"
                        y3="-0.93625"
                        z3="-0.80449"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.91092"
                        y3="3.03409"
                        z3="0.8492"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.5293"
                        y3="0.78983"
                        z3="-0.44956"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.83638"
                        y3="0.27915"
                        z3="1.11979"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.36924"
                        y3="1.85249"
                        z3="0.40405"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <formula concise="C9H10N4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.12189999999993</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/C9H10N4O2/c1-2-15-8(14)4-13-6-12-7-3-10-5-11-9(7)13/h3,5-6H,2,4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,12,7,14,10,9,11,8,6,5,4,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2,14.1/rA:25OO1NN2N2N2CC3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;s3;s3s5;s4s8;s3s4;s1s2s7;s6s9;s1;s5s6;s13;s7;s7;s10;s12;s13;s13;s14;s15;s15;s15;/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-17243.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=000234625-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">000234625</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 16 14 14 14 14 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="25">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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="25">0 0 2 2 2 2 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="25">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">0.000103 0.000038 0.087986 0.034509</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.360870e-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">933.0482709002</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">170</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">170</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">54</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.274245"
                                 y3="0.179441"
                                 z3="0.323289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.00092"
                                 y3="-0.928952"
                                 z3="-1.290857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.301572"
                                 y3="-0.655932"
                                 z3="0.392417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.005783"
                                 y3="-1.901015"
                                 z3="-0.532922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.510375"
                                 y3="1.474241"
                                 z3="0.744581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.85337"
                                 y3="1.354552"
                                 z3="0.011734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.012623"
                                 y3="-0.268866"
                                 z3="0.894015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.416145"
                                 y3="0.185941"
                                 z3="0.340267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.470226"
                                 y3="-0.601411"
                                 z3="-0.233237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.717989"
                                 y3="-1.886074"
                                 z3="-0.151954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.11094"
                                 y3="-0.387811"
                                 z3="-0.17071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.71286"
                                 y3="0.050656"
                                 z3="-0.381274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.476985"
                                 y3="0.124711"
                                 z3="-0.576301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.76189"
                                 y3="1.994123"
                                 z3="0.546819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.616897"
                                 y3="0.802543"
                                 z3="0.173773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.304621"
                                 y3="-0.883926"
                                 z3="1.765561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.94543"
                                 y3="0.777963"
                                 z3="1.239179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.032659"
                                 y3="-2.72351"
                                 z3="-0.259356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.592259"
                                 y3="-0.444039"
                                 z3="-0.805655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.218537"
                                 y3="0.639649"
                                 z3="-1.518555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.684034"
                                 y3="-0.936246"
                                 z3="-0.804485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.910918"
                                 y3="3.034092"
                                 z3="0.849196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.529303"
                                 y3="0.789834"
                                 z3="-0.449561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.83638"
                                 y3="0.279145"
                                 z3="1.119787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.369236"
                                 y3="1.852488"
                                 z3="0.404048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C9H10N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.12189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10N4O2/c1-2-15-8(14)4-13-6-12-7-3-10-5-11-9(7)13/h3,5-6H,2,4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,12,7,14,10,9,11,8,6,5,4,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2,14.1/rA:25OO1NN2N2N2CC3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;s3;s3s5;s4s8;s3s4;s1s2s7;s6s9;s1;s5s6;s13;s7;s7;s10;s12;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.335671 0.000000 3.672750 2.865209 0.000000 5.739346 4.192021 2.304521 0.000000 4.974594 4.716729 2.474442 3.642773 0.000000 7.230550 6.417464 4.099053 3.782717 2.457848 0.000000 2.375214 2.487189 1.458948 3.716293 3.070223 5.204978 0.000000 4.690425 3.947136 1.397763 2.337845 1.353538 2.722802 2.532272 0.000000 5.823950 4.606190 2.257759 1.412264 2.487121 2.408088 3.675802 1.435241 0.000000 4.519971 3.099298 1.408188 1.343046 3.566983 4.512102 2.589292 2.241194 2.174236 0.000000 1.385312 1.248866 2.491830 4.400954 4.173598 6.216278 1.534304 3.609795 4.586569 3.201247 0.000000 7.023719 5.868071 3.568578 2.597331 2.853959 1.369067 4.904961 2.411187 1.411115 3.573900 5.844077 0.000000 1.502944 2.784186 4.937856 6.792034 6.278092 8.441156 3.783984 5.964296 6.993475 5.586688 2.454659 8.192501 0.000000 6.306977 5.882668 3.619364 4.112133 1.369554 1.373570 4.414591 2.263452 2.725867 4.440917 5.471099 2.354308 7.560252 0.000000 2.428709 4.268314 6.099445 8.118737 7.181574 9.487725 4.781841 7.061983 8.218169 6.889524 3.718514 9.376448 1.523636 8.471310 0.000000 2.662765 3.135052 2.125409 4.156473 3.811503 5.889955 1.105963 3.252483 4.280710 2.961776 2.155325 5.536918 4.070081 5.128841 4.896294 0.000000 2.573026 3.229350 2.080403 4.361986 2.600079 4.986738 1.104312 2.595298 3.967038 3.435012 2.169154 4.985430 4.024250 3.962654 4.791482 1.779880 0.000000 4.438718 2.901702 2.184491 2.155123 4.562088 5.594811 2.906571 3.276963 3.231984 1.087433 3.171492 4.610286 5.343192 5.509508 6.673690 3.045107 3.932249 0.000000 7.971520 6.628768 4.459851 2.981111 3.947282 2.109268 5.859545 3.434780 2.203509 4.185303 6.733438 1.094607 9.089954 3.335277 10.331511 6.448089 6.028319 5.126830 0.000000 2.120346 2.725836 5.075601 6.794748 6.216008 8.246730 4.113852 5.950690 6.923281 5.711056 2.704501 8.034138 1.104445 7.404507 2.201345 4.647322 4.282226 5.564988 8.905770 0.000000 2.122295 2.726850 5.134921 6.764479 6.825010 8.877006 4.099946 6.307293 7.184836 5.523570 2.706153 8.465277 1.104793 8.115101 2.202410 4.245975 4.592628 5.073329 9.289342 1.791655 0.000000 6.832412 6.664210 4.542423 5.204306 2.098952 2.100098 5.128910 3.256581 3.818737 5.478985 6.161874 3.325366 8.067072 1.093241 8.840794 5.827638 4.484822 6.531711 4.202718 7.884715 8.728204 0.000000 3.400776 4.916122 7.032782 8.949598 8.156642 10.408247 5.775794 8.007413 9.109000 7.731254 4.581107 10.269029 2.161125 9.421749 1.105075 5.916548 5.833663 7.445744 11.195463 2.550479 2.551537 9.789854 0.000000 2.684937 4.688439 6.251231 8.305665 7.452774 9.812010 4.860033 7.294893 8.462018 7.018921 3.998639 9.669197 2.179110 8.786335 1.103205 4.722986 4.917770 6.735250 10.629526 3.115803 2.551058 9.174866 1.789916 0.000000 2.682274 4.685580 6.200836 8.328121 6.898411 9.244366 4.870348 6.987334 8.239230 7.165214 3.995720 9.292352 2.177707 8.133613 1.103063 5.085546 4.628402 7.110579 10.294115 2.547840 3.115621 8.375876 1.789871 1.790507 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H10N4O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.050357"
                                 y3="-0.379053"
                                 z3="0.280688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.842293"
                                 y3="1.210312"
                                 z3="-0.931688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.502974"
                                 y3="0.507891"
                                 z3="0.556852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.153211"
                                 y3="2.02995"
                                 z3="0.036396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.774676"
                                 y3="-1.588304"
                                 z3="0.222789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.097069"
                                 y3="-1.175657"
                                 z3="-0.468029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.789285"
                                 y3="-0.055682"
                                 z3="0.932325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.637832"
                                 y3="-0.241753"
                                 z3="0.234557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.658051"
                                 y3="0.716432"
                                 z3="-0.083171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.874928"
                                 y3="1.858205"
                                 z3="0.41092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.913458"
                                 y3="0.348837"
                                 z3="-0.030321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.913811"
                                 y3="0.180802"
                                 z3="-0.440121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.273581"
                                 y3="-0.089527"
                                 z3="-0.543167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.034753"
                                 y3="-1.98266"
                                 z3="-0.141034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.378577"
                                 y3="-1.000327"
                                 z3="-0.022692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.078108"
                                 y3="0.253233"
                                 z3="1.954238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.687095"
                                 y3="-1.155237"
                                 z3="0.938712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.165674"
                                 y3="2.666113"
                                 z3="0.574495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.770401"
                                 y3="0.809335"
                                 z3="-0.703493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.022467"
                                 y3="-0.282588"
                                 z3="-1.601216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.513348"
                                 y3="0.9832"
                                 z3="-0.432094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.217612"
                                 y3="-3.059986"
                                 z3="-0.174313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.304469"
                                 y3="-0.826205"
                                 z3="-0.60027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.590888"
                                 y3="-0.799133"
                                 z3="1.041031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.098464"
                                 y3="-2.06193"
                                 z3="-0.128917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C9H10N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.12189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10N4O2/c1-2-15-8(14)4-13-6-12-7-3-10-5-11-9(7)13/h3,5-6H,2,4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,12,7,14,10,9,11,8,6,5,4,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.2,14.1/rA:25OO1NN2N2N2CC3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;s3;s3s5;s4s8;s3s4;s1s2s7;s6s9;s1;s5s6;s13;s7;s7;s10;s12;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5370527 0.2793148 0.2485511</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= 6105 NPrTT= 31720 LenC2= 5433 LenP2D= 18309.</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= 170 RedAO= T EigKep= 2.00D-03 NBF= 170</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25.</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">-717.270368293379</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.150085220509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.120283072870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.424645275755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.274560055247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.390036722082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.034608553673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.464133443703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074096721620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.498131943925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033998500222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.498737490822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000605546897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.498872533000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000135042178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.498887708131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015175131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.498890086608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002378477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.498872680132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017406476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.498872672361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000007770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.498872807201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000134840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.498872838781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.498872859010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.498872859595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.498872859622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-717.498872859650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-717.498872860</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.143576664283e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.540115975081e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.175211164893e+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=108248020.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107620 IEndB=      107620 NGot=   939524096 MDV=   833776097</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   833776097 LenY=   833746756</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=  14535 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 939523672 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=108147975.</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= 14535 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 8.03D-15 1.28D-09 XBig12= 2.92D+02 1.01D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 8.03D-15 1.28D-09 XBig12= 1.49D+02 2.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 8.03D-15 1.28D-09 XBig12= 9.74D-01 1.08D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 8.03D-15 1.28D-09 XBig12= 1.10D-03 4.50D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 8.03D-15 1.28D-09 XBig12= 2.45D-07 5.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 8.03D-15 1.28D-09 XBig12= 2.10D-11 6.02D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.03D-15 1.28D-09 XBig12= 3.26D-15 8.04D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 373 with 78 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 126.71 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">172.876 7.602 130.036 14.287 -1.603 77.223</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">294.125 15.781 280.141 47.069 -13.974 137.748</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">PT1049.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-18T11:56:00.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-18.83010 -18.78771 -14.08563 -14.02678 -14.01400 -14.01229 -10.05620 -9.99263 -9.98541 -9.98348 -9.97637 -9.97249 -9.95942 -9.95353 -9.91098 -1.03420 -0.97302 -0.95696 -0.90995 -0.85413 -0.82129 -0.73724 -0.72022 -0.69946 -0.62487 -0.60722 -0.60036 -0.56017 -0.53393 -0.50288 -0.49504 -0.48438 -0.46731 -0.45608 -0.43577 -0.41977 -0.41576 -0.41532 -0.40262 -0.37930 -0.37644 -0.36858 -0.36656 -0.35138 -0.33480 -0.32481 -0.31104 -0.28099 -0.27290 -0.25770 -0.25251 -0.23730 -0.23712 -0.20743</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.09025 -0.07066 -0.05622 -0.02431 0.02637 0.06414 0.07663 0.07836 0.09121 0.09619 0.10068 0.10772 0.12253 0.13224 0.13882 0.14408 0.14710 0.15245 0.15993 0.16694 0.17238 0.18230 0.19112 0.20685 0.21493 0.22741 0.23876 0.24685 0.24916 0.25308 0.25582 0.26254 0.26859 0.27628 0.28306 0.29026 0.30123 0.31339 0.31416 0.32298 0.33040 0.34439 0.34985 0.36931 0.37766 0.38477 0.40098 0.41242 0.41772 0.43819 0.44930 0.45615 0.48149 0.48644 0.49806 0.50594 0.54933 0.55464 0.57169 0.58704 0.60259 0.61416 0.61671 0.64469 0.65979 0.66994 0.68730 0.72528 0.73376 0.74077 0.77269 0.80120 0.81531 0.83560 0.83724 0.85734 0.86699 0.88233 0.90329 0.92992 0.93725 0.95694 0.99717 1.02708 1.04765 1.05479 1.06520 1.07694 1.10931 1.13124 1.15861 1.19578 1.21333 1.24127 1.27800 1.37042 1.40671 1.44866 1.48605 1.63035 1.69439 22.33286 22.37171 22.43185 22.46956 22.48282 22.54428 22.57478 22.60120 22.66450 31.44783 31.48471 31.50293 31.53883 41.48021 41.50948</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O N N N N 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="25">-0.257243 -0.223530 -0.164264 -0.066005 -0.028415 -0.008546 -0.500468 0.137891 0.049371 -0.173512 0.270654 -0.314160 -0.226399 -0.348809 -0.668094 0.271038 0.302092 0.279417 0.264579 0.237178 0.232780 0.250630 0.217748 0.231298 0.234769</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O N N N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.257243 -0.223530 -0.164264 -0.066005 -0.028415 -0.008546 0.072662 0.137891 0.049371 0.105906 0.270654 -0.049580 0.243559 -0.098179 0.015721</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">2.30892029e+00 -2.47332620e-01 7.38287500e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.72875836e+02 7.60228562e+00 1.30036179e+02 1.42870053e+01 -1.60274070e+00 7.72231438e+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">-3.5326 -0.0004 -0.0002 0.0006 1.9428 3.1619 20.2202 22.8523 54.6681</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="69">20.0279 22.8314 54.6662 62.5855 129.6102 147.7334 188.7873 207.7522 229.0045 249.8316 301.6321 313.9362 377.9371 410.2607 483.5306 536.0832 561.9134 601.0606 623.4492 636.3156 687.0907 745.8298 768.7361 793.9815 799.7814 828.0580 843.4469 858.9626 904.4599 905.5723 947.2165 963.7409 1019.6303 1064.8048 1094.6121 1113.6950 1132.9530 1135.9582 1157.4692 1197.5703 1241.7281 1251.9075 1271.3247 1278.7152 1314.0410 1341.6086 1350.5695 1365.1699 1376.2075 1403.3503 1409.6976 1444.7008 1464.1273 1469.5677 1474.0063 1485.8327 1533.9623 1567.1447 1653.9054 2998.9613 3008.2033 3015.9338 3072.9806 3076.3570 3095.8187 3112.0146 3156.6748 3176.7023 3243.7087</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">4.3932 4.9532 3.1557 5.4558 2.6668 3.7850 6.5344 2.6684 4.0716 1.2469 5.2886 6.8093 3.5783 4.2856 4.7674 4.1148 6.0571 3.7551 6.7461 5.1266 6.3818 5.7737 7.1152 4.4611 1.0981 3.0238 1.8749 5.5543 1.5852 5.0936 1.5028 2.3084 2.2997 3.9861 3.3283 2.3318 3.9279 1.4917 3.8771 1.9537 1.6608 1.1338 5.5525 2.0045 2.6754 2.5764 1.4199 1.5564 2.6109 1.2628 2.0471 1.2598 1.0400 2.7120 1.0953 1.0678 9.2257 7.7700 9.8932 1.0360 1.0615 1.0583 1.1000 1.1068 1.0985 1.1031 1.0934 1.0930 1.0991</array>
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