<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000253484</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-4.22014"
                        y3="-1.79816"
                        z3="1.01464"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.47267"
                        y3="-2.50986"
                        z3="0.10752"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.65485"
                        y3="0.83141"
                        z3="0.11582"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.6288"
                        y3="1.35107"
                        z3="-0.26021"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.08223"
                        y3="-0.87392"
                        z3="0.12581"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.43224"
                        y3="1.44332"
                        z3="-0.02899"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.62346"
                        y3="-0.70688"
                        z3="-0.09616"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.27539"
                        y3="-0.23925"
                        z3="-0.03791"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.72839"
                        y3="-1.32123"
                        z3="0.06982"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.48901"
                        y3="0.48852"
                        z3="0.07692"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.08603"
                        y3="1.07806"
                        z3="-0.08191"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.16318"
                        y3="-1.88895"
                        z3="0.25994"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.79114"
                        y3="2.8827"
                        z3="-0.07969"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.72772"
                        y3="0.13593"
                        z3="-0.18217"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.07974"
                        y3="-0.55365"
                        z3="-0.23561"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.66167"
                        y3="1.89274"
                        z3="-0.16035"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.46526"
                        y3="-1.99046"
                        z3="1.31647"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.04828"
                        y3="-1.59002"
                        z3="-0.33014"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.80304"
                        y3="-2.87176"
                        z3="-0.09907"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.34971"
                        y3="3.42564"
                        z3="0.7736"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.44268"
                        y3="3.33886"
                        z3="-1.0221"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.8937"
                        y3="3.00434"
                        z3="-0.02851"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.7279"
                        y3="-1.72852"
                        z3="-0.0051"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.25492"
                        y3="-1.01463"
                        z3="-1.23027"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.88208"
                        y3="0.20349"
                        z3="-0.07775"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <formula concise="C8H10ClN3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">221.55689999999987</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/C8H10ClN3O3/c1-11-4-5(10-6(13)3-9)7(14)12(2)8(11)15/h4,10H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,15,11,8,14,9,10,1,7,6,5,4,2,3/CRV:4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:25ClO1O1O1NNNC3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;;s7;s2s5s8;s3s5s6;s6s8;s5;s6;s4s7;s1s14;s11;s12;s12;s12;s13;s13;s13;s7;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-9694.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=000253484.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000253484</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">35 16 16 16 14 14 14 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">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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">3 0 0 0 2 2 2 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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 11 12 12 12 13 13 13 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">15 9 10 14 9 10 12 10 11 13 8 14 23 9 11 16 17 18 19 20 21 22 15 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.7696 1.2164 1.2158 1.2217 1.4269 1.4227 1.4889 1.4282 1.3959 1.4843 1.4281 1.3918 1.031 1.4798 1.3667 1.1086 1.1035 1.105 1.1066 1.1035 1.1035 1.1104 1.5187 1.1102 1.1144</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">9 9 10 10 10 11 8 8 14 7 7 9 2 2 5 3 3 5 6 6 8 5 5 5 17 17 18 6 6 6 20 20 21 4 4 7 1 1 1 14 14 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">10 12 12 11 13 13 14 23 23 9 11 11 5 8 8 5 6 6 8 16 16 17 18 19 18 19 19 20 21 22 21 22 22 7 15 15 14 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">124.7593 118.598 116.6392 122.7853 118.16 119.0543 123.5864 114.6141 121.6779 113.82 124.3286 121.8507 120.3021 125.0383 114.6594 122.8975 121.5572 115.5446 120.3993 117.4424 122.1582 110.3467 110.427 109.8756 108.4752 108.5415 109.1306 110.731 110.7136 110.1657 109.3095 107.9174 107.9161 122.8215 121.4323 115.6933 111.4137 109.1747 108.699 111.1336 109.1156 107.1822</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">10 10 12 12 9 9 12 12 9 9 9 10 10 10 11 11 13 13 10 10 13 13 10 10 10 11 11 11 14 14 23 23 8 8 23 23 7 7 11 11 7 7 9 9 4 4 4 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">9 9 9 9 10 10 10 10 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 8 8 8 8 14 14 14 14 9 9 9 9 11 11 11 11 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="50">2 8 2 8 3 6 3 6 17 18 19 17 18 19 3 5 3 5 8 16 8 16 20 21 22 20 21 22 9 11 9 11 4 15 4 15 2 5 2 5 6 16 6 16 1 24 25 1 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="50">179.4126 -0.4008 -1.2862 178.9003 -179.3523 0.3359 1.3342 -178.9777 -97.1185 142.9625 22.5313 82.2391 -37.6798 -158.1111 179.6941 0.0014 -0.514 179.7933 -0.2425 179.7848 179.9674 -0.0053 -119.0625 119.5302 0.2402 60.7373 -60.6699 -179.9599 179.1686 -1.1347 3.1254 -177.1779 2.5321 179.9203 178.3046 -4.3072 0.0418 179.8451 -179.6633 0.14 -179.5092 0.4621 0.1641 -179.8646 -134.8953 103.1104 -14.8698 47.6769 -74.3173 167.7025</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">127</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= 6555 NPrTT= 33240 LenC2= 5850 LenP2D= 19455.</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= 178 RedAO= T EigKep= 1.56D-03 NBF= 178</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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 15 out of a maximum of 127</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">0.00067 0.00122 0.00576 0.01043 0.01156 0.01305 0.01347 0.01407 0.01535 0.01700 0.01785 0.02025 0.02182 0.03702 0.04043 0.04414 0.06822 0.07087 0.07298 0.07360 0.07461 0.07594 0.14476 0.15380 0.15540 0.15974 0.16004 0.16010 0.16035 0.16065 0.16082 0.16273 0.18680 0.22029 0.23368 0.23621 0.24026 0.24993 0.25002 0.25026 0.25212 0.25558 0.27160 0.28741 0.31375 0.32187 0.32533 0.32582 0.32932 0.33088 0.33145 0.33263 0.33300 0.33307 0.33752 0.33885 0.34484 0.37134 0.38689 0.40033 0.41813 0.42538 0.44975 0.45576 0.48337 0.54630 0.77660 0.92785 0.97249</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.39925565D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00072392 0.00000038</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000027 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="117">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="117">3.56949 2.40439 2.38651 2.40825 2.67960 2.67738 2.80066 2.67302 2.62971 2.79804 2.66679 2.59266 1.95183 2.77597 2.60653 2.06163 2.08237 2.08243 2.07735 2.08492 2.08520 2.07787 2.88758 2.07886 2.07853 2.18887 2.06962 2.02470 2.14304 2.06004 2.08010 2.20390 1.99049 2.08879 1.98119 2.19858 2.10342 2.13806 2.13595 2.00917 2.12756 2.14553 2.01010 2.11177 2.05433 2.11709 1.91724 1.91779 1.87514 1.89107 1.93167 1.93111 1.92234 1.92348 1.88322 1.91226 1.91173 1.91056 2.17333 2.04483 2.06502 2.01320 1.85501 1.85600 1.91039 1.90887 1.91825 3.14142 -0.00076 -0.00103 3.13997 -3.14068 0.00095 0.00175 -3.13980 -2.10560 2.09874 -0.00326 1.03521 -1.04363 3.13756 3.14101 -0.00062 0.00091 -3.14072 0.00016 3.14087 3.14024 -0.00223 -2.10382 2.06748 -0.01779 1.03921 -1.07268 3.12524 3.14065 0.00030 0.00148 -3.13887 0.00248 -3.14074 3.14152 -0.00170 0.00080 -3.14020 3.14123 0.00022 3.14032 -0.00036 0.00005 -3.14063 -3.12563 1.06729 -1.03521 0.01747 -2.07279 2.10789</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="117">0.00002 -0.00015 -0.00007 0.00011 0.00010 -0.00002 -0.00003 0.00003 -0.00002 -0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00001 0.00003 0.00003 -0.00006 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00004 0.00001 -0.00003 0.00002 0.00002 0.00004 -0.00006 -0.00001 0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="117">0.00026 -0.00013 -0.00012 0.00002 0.00010 0.00008 -0.00002 0.00003 0.00002 -0.00003 0.00004 -0.00006 -0.00001 0.00005 -0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00009 -0.00005 -0.00004 0.00003 0.00000 -0.00003 -0.00004 0.00008 -0.00004 -0.00002 -0.00001 0.00003 0.00004 0.00005 -0.00009 0.00003 0.00006 -0.00009 0.00003 -0.00008 0.00005 0.00009 -0.00003 0.00004 0.00004 -0.00015 0.00002 0.00003 0.00001 0.00003 0.00000 -0.00004 -0.00004 0.00005 -0.00017 0.00012 0.00013 -0.00010 -0.00006 0.00003 0.00004 -0.00005 -0.00007 -0.00005 -0.00012 -0.00009 -0.00022 0.00009 -0.00018 0.00013 0.00161 0.00153 0.00150 0.00156 0.00148 0.00146 0.00019 -0.00013 0.00016 -0.00016 0.00013 0.00000 0.00016 0.00002 0.00009 0.00007 0.00008 0.00007 0.00004 0.00006 0.00013 0.00019 0.00010 0.00017 0.00003 -0.00022 0.00006 -0.00019 0.00013 0.00011 0.00007 0.00004 -0.00016 -0.00001 -0.00009 0.00006 0.00010 0.00012 0.00014 0.00033 0.00035 0.00037</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="117">-0.00009 -0.00016 -0.00008 0.00009 0.00024 -0.00006 -0.00009 0.00007 -0.00006 -0.00010 0.00003 -0.00006 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00013 0.00000 0.00001 0.00014 0.00015 -0.00029 -0.00008 0.00000 0.00008 0.00010 0.00010 -0.00021 0.00004 -0.00012 0.00009 0.00006 0.00015 -0.00022 -0.00007 0.00009 -0.00001 0.00009 -0.00006 -0.00003 0.00007 0.00024 -0.00021 -0.00014 0.00009 -0.00004 0.00002 0.00008 0.00002 -0.00004 -0.00002 -0.00006 0.00005 0.00000 -0.00006 0.00001 0.00009 0.00001 -0.00010 -0.00001 0.00000 -0.00016 -0.00005 0.00005 0.00016 0.00014 0.00012 -0.00007 -0.00008 -0.00230 -0.00231 -0.00227 -0.00211 -0.00212 -0.00208 0.00002 0.00004 0.00028 0.00029 -0.00027 0.00052 -0.00053 0.00026 -0.00020 -0.00022 -0.00021 0.00004 0.00003 0.00004 0.00016 -0.00009 -0.00063 -0.00088 -0.00047 -0.00057 0.00037 0.00026 -0.00032 -0.00042 -0.00008 -0.00019 0.00061 -0.00021 0.00035 -0.00048 -0.00089 -0.00094 -0.00087 -0.00080 -0.00085 -0.00078</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="117">0.00017 -0.00029 -0.00020 0.00011 0.00034 0.00002 -0.00011 0.00010 -0.00004 -0.00013 0.00007 -0.00012 -0.00004 0.00003 -0.00004 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00014 0.00001 -0.00001 0.00022 0.00010 -0.00033 -0.00006 0.00000 0.00005 0.00006 0.00019 -0.00025 0.00001 -0.00013 0.00012 0.00010 0.00020 -0.00030 -0.00004 0.00014 -0.00010 0.00012 -0.00014 0.00002 0.00016 0.00020 -0.00017 -0.00011 -0.00006 -0.00002 0.00005 0.00009 0.00005 -0.00004 -0.00006 -0.00009 0.00010 -0.00016 0.00006 0.00014 -0.00001 -0.00004 -0.00007 0.00002 -0.00005 -0.00023 -0.00010 -0.00007 0.00007 -0.00009 0.00021 -0.00024 0.00005 -0.00069 -0.00078 -0.00077 -0.00054 -0.00064 -0.00062 0.00021 -0.00009 0.00043 0.00014 -0.00014 0.00052 -0.00037 0.00029 -0.00011 -0.00015 -0.00012 0.00011 0.00007 0.00009 0.00029 0.00010 -0.00053 -0.00071 -0.00043 -0.00079 0.00042 0.00007 -0.00018 -0.00032 -0.00001 -0.00014 0.00046 -0.00022 0.00026 -0.00042 -0.00079 -0.00082 -0.00074 -0.00047 -0.00050 -0.00041</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="117">3.56966 2.40410 2.38631 2.40836 2.67994 2.67740 2.80055 2.67312 2.62967 2.79791 2.66686 2.59254 1.95179 2.77601 2.60649 2.06163 2.08239 2.08244 2.07735 2.08493 2.08521 2.07787 2.88771 2.07887 2.07852 2.18910 2.06972 2.02437 2.14298 2.06004 2.08016 2.20397 1.99068 2.08854 1.98120 2.19845 2.10354 2.13817 2.13615 2.00887 2.12752 2.14567 2.01000 2.11189 2.05419 2.11711 1.91740 1.91799 1.87498 1.89097 1.93161 1.93109 1.92239 1.92357 1.88326 1.91221 1.91167 1.91047 2.17343 2.04467 2.06509 2.01334 1.85500 1.85596 1.91031 1.90890 1.91821 3.14119 -0.00086 -0.00110 3.14004 -3.14076 0.00116 0.00151 -3.13975 -2.10629 2.09795 -0.00402 1.03467 -1.04427 3.13694 3.14122 -0.00071 0.00135 -3.14058 0.00002 3.14139 3.13987 -0.00194 -2.10393 2.06732 -0.01792 1.03932 -1.07261 3.12533 3.14093 0.00040 0.00096 -3.13958 0.00205 -3.14153 -3.14124 -0.00163 0.00062 -3.14052 3.14122 0.00008 3.14078 -0.00058 0.00031 -3.14105 -3.12642 1.06647 -1.03595 0.01700 -2.07329 2.10748</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">0.000151 0.000027 0.004134 0.000724</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">-1.718380e-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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 11 12 12 12 13 13 13 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">15 9 10 14 9 10 12 10 11 13 8 14 23 9 11 16 17 18 19 20 21 22 15 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.8889 1.2723 1.2629 1.2744 1.418 1.4168 1.482 1.4145 1.3916 1.4807 1.4112 1.372 1.0329 1.469 1.3793 1.091 1.1019 1.102 1.0993 1.1033 1.1034 1.0996 1.528 1.1001 1.0999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">9 9 10 10 10 11 8 8 14 7 7 9 2 2 5 3 3 5 6 6 8 5 5 5 17 17 18 6 6 6 20 20 21 4 4 7 1 1 1 14 14 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">10 12 12 11 13 13 14 23 23 9 11 11 5 8 8 5 6 6 8 16 16 17 18 19 18 19 19 20 21 22 21 22 22 7 15 15 14 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">125.4131 118.5803 116.0066 122.7872 118.0316 119.1811 126.2744 114.0468 119.6786 113.5135 125.9692 120.5173 122.5021 122.3811 115.1168 121.9 122.9297 115.1702 120.9955 117.7045 121.3001 109.8495 109.8811 107.4379 108.3505 110.6766 110.6447 110.1421 110.2071 107.9003 109.5643 109.5341 109.4673 124.5225 117.1602 118.3172 115.3477 106.2842 106.3409 109.4571 109.3704 109.9079</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">10 10 12 12 9 9 12 12 9 9 9 10 10 10 11 11 13 13 10 10 13 13 10 10 10 11 11 11 14 14 23 23 8 8 23 23 7 7 11 11 7 7 9 9 4 4 4 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">9 9 9 9 10 10 10 10 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 8 8 8 8 14 14 14 14 9 9 9 9 11 11 11 11 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="49">2 8 2 8 3 6 3 6 17 18 19 17 18 19 3 5 3 5 8 16 8 16 20 21 22 20 21 22 9 11 9 11 4 15 4 15 2 5 2 5 6 16 6 16 1 24 25 1 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="49">179.9901 -0.0438 -0.059 179.9071 -179.9476 0.0547 0.1004 -179.8973 -120.6422 120.2487 -0.1865 59.3133 -59.7958 179.769 179.9668 -0.0355 0.0523 -179.95 0.0091 179.9586 179.9227 -0.1278 -120.54 118.4577 -1.0195 59.5423 -61.46 179.0629 179.9457 0.017 0.085 -179.8438 0.1422 -179.9512 -180.0042 -0.0976 0.0459 -179.9202 179.979 0.0129 179.9272 -0.0205 0.003 -179.9447 -179.0855 61.1512 -59.3133 1.001 -118.7624</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Cl"
                                 id="a1"
                                 x3="-4.220144"
                                 y3="-1.798157"
                                 z3="1.014636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.472673"
                                 y3="-2.509856"
                                 z3="0.107524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.654847"
                                 y3="0.831406"
                                 z3="0.115819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.628801"
                                 y3="1.351073"
                                 z3="-0.260211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.082229"
                                 y3="-0.873917"
                                 z3="0.125807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.432242"
                                 y3="1.443319"
                                 z3="-0.02899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.623457"
                                 y3="-0.706877"
                                 z3="-0.096162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.275385"
                                 y3="-0.239252"
                                 z3="-0.037907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.728387"
                                 y3="-1.32123"
                                 z3="0.069815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.489012"
                                 y3="0.488515"
                                 z3="0.076916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.086029"
                                 y3="1.07806"
                                 z3="-0.081908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.163185"
                                 y3="-1.888945"
                                 z3="0.259936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.791137"
                                 y3="2.882696"
                                 z3="-0.079691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.727723"
                                 y3="0.135933"
                                 z3="-0.182165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.079741"
                                 y3="-0.55365"
                                 z3="-0.235609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.661669"
                                 y3="1.892739"
                                 z3="-0.160348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.465264"
                                 y3="-1.990459"
                                 z3="1.31647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.048275"
                                 y3="-1.590017"
                                 z3="-0.330139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.80304"
                                 y3="-2.871764"
                                 z3="-0.099066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.349709"
                                 y3="3.425635"
                                 z3="0.773597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.44268"
                                 y3="3.338861"
                                 z3="-1.022096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.893698"
                                 y3="3.004342"
                                 z3="-0.028509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.727895"
                                 y3="-1.728518"
                                 z3="-0.005096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.254917"
                                 y3="-1.014628"
                                 z3="-1.230273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.882078"
                                 y3="0.20349"
                                 z3="-0.07775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C8H10ClN3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">221.55689999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10ClN3O3/c1-11-4-5(10-6(13)3-9)7(14)12(2)8(11)15/h4,10H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,15,11,8,14,9,10,1,7,6,5,4,2,3/CRV:4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:25ClO1O1O1NNNC3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;;s7;s2s5s8;s3s5s6;s6s8;s5;s6;s4s7;s1s14;s11;s12;s12;s12;s13;s13;s13;s7;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.832380 0.000000 8.350926 4.614145 0.000000 3.751701 4.965999 6.316303 0.000000 6.431496 2.295060 2.319774 5.224308 0.000000 6.598923 4.070258 2.309844 4.068666 2.411644 0.000000 3.027796 2.772360 5.501976 2.296255 3.716084 3.736998 0.000000 4.370258 2.395075 4.076354 2.849056 2.447028 2.397314 1.428063 0.000000 5.060445 1.216406 3.633198 4.303584 1.426924 2.854454 2.436421 1.479810 0.000000 7.149892 3.613418 1.215837 5.200930 1.422703 1.428156 4.286178 2.860895 2.524882 0.000000 5.293218 3.613657 3.582792 2.734343 2.799674 1.395888 2.471547 1.366699 2.488420 2.479338 0.000000 7.422356 2.765432 2.768178 6.656979 1.488871 3.766115 4.943282 3.825436 2.507327 2.477967 4.288224 0.000000 7.696976 5.554549 2.778386 4.681272 3.773474 1.484312 4.954267 3.744171 4.338754 2.498731 2.482762 4.976587 0.000000 2.720360 4.162530 6.427260 1.221655 4.924458 4.363259 1.391808 2.485063 3.759191 5.235051 2.968982 6.244868 5.289169 0.000000 1.769639 4.966785 7.865477 2.394536 6.180863 5.866220 2.465006 3.822441 4.878582 6.658250 4.476577 7.381636 6.804410 1.518662 0.000000 5.259852 4.554265 4.453651 2.042788 3.907076 2.145623 2.772573 2.170160 3.509249 3.457590 1.108561 5.395116 2.646276 2.712088 4.204010 0.000000 7.693736 3.269086 3.072528 7.126667 2.139423 4.211208 5.434905 4.346667 3.080992 2.938516 4.773940 1.103549 5.338502 6.717182 7.835845 5.855920 0.000000 8.379648 3.717873 2.493382 7.296454 2.141500 4.016895 5.744843 4.539163 3.354678 2.630074 4.783267 1.104957 5.016229 6.993922 8.194366 5.860204 1.792087 0.000000 7.191528 2.367333 3.805945 6.882094 2.135774 4.528128 4.927537 4.050995 2.595546 3.379506 4.794116 1.106580 5.842785 6.296228 7.263950 5.891388 1.794152 1.801910 0.000000 7.639985 6.036795 3.532189 4.604466 4.409350 2.140218 5.164673 4.090338 4.838810 3.226461 2.799979 5.638910 1.103513 5.325511 6.806771 2.695861 5.839894 5.801487 6.521575 0.000000 7.912320 6.035267 3.532119 4.594424 4.412958 2.139964 5.160092 4.089409 4.839311 3.229104 2.799228 5.650991 1.103465 5.325082 6.802010 2.694840 6.161281 5.617986 6.424518 1.800191 0.000000 8.646323 6.023807 2.306909 5.769314 3.965248 2.138375 5.846573 4.534763 4.838265 2.550347 3.405352 4.909183 1.110431 6.312825 7.831414 3.727422 5.204200 4.746806 5.877229 1.790185 1.790132 0.000000 2.693698 2.337878 5.961690 3.218788 3.906984 4.477453 1.030995 2.080571 2.490947 4.764899 3.342619 4.900882 5.801073 2.123014 2.639059 3.778153 5.365077 5.786966 4.673886 6.053371 6.063428 6.615106 0.000000 2.377970 5.135710 8.233114 3.030151 6.482143 6.310972 2.881926 4.226064 5.159220 7.031981 4.953978 7.616652 7.284761 2.180514 1.110200 4.744360 8.187756 8.371637 7.385346 7.425851 7.173480 8.288489 2.897678 0.000000 2.374459 6.005825 8.562175 2.535251 7.050093 6.435075 3.383448 4.628091 5.815829 7.378220 5.044500 8.319770 7.190963 2.157942 1.114417 4.546673 8.742733 9.112166 8.277601 7.066978 7.122142 8.264980 3.699568 1.790378 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9993467 0.2867887 0.2285233</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-14.06663 -14.05735 -10.04768 -10.02847 -10.02731 -9.97204 -9.97027 -9.96669 -9.94659 -9.93542 -9.19404 -7.01979 -7.00579 -7.00536 -1.01403 -1.00306 -0.99739 -0.90755 -0.87872 -0.86748 -0.81917 -0.73560 -0.67971 -0.66565 -0.65285 -0.61050 -0.59299 -0.56546 -0.52858 -0.49467 -0.46675 -0.45618 -0.45158 -0.44209 -0.42973 -0.41671 -0.41224 -0.40475 -0.39153 -0.38884 -0.37856 -0.37764 -0.36601 -0.36401 -0.36203 -0.35302 -0.31789 -0.28900 -0.27689 -0.27369 -0.25689 -0.24539 -0.23551 -0.22949 -0.19774</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.08036 -0.05691 -0.02645 0.01035 0.04435 0.06190 0.06531 0.08040 0.09083 0.09444 0.10280 0.12085 0.12379 0.13246 0.14606 0.14921 0.15923 0.16108 0.17298 0.17883 0.18785 0.19371 0.20117 0.21441 0.22641 0.23923 0.24248 0.24309 0.25859 0.26330 0.27018 0.28495 0.29035 0.30326 0.30665 0.31382 0.31643 0.33735 0.35083 0.35843 0.36242 0.37461 0.37618 0.39981 0.40420 0.41660 0.45491 0.46497 0.48751 0.50741 0.52674 0.52699 0.54348 0.55745 0.57142 0.58681 0.60960 0.61481 0.63058 0.63950 0.67795 0.69388 0.71619 0.75261 0.75621 0.76365 0.78451 0.79049 0.79834 0.82477 0.84242 0.84762 0.87061 0.87656 0.89885 0.90120 0.92900 0.95160 0.96287 0.99842 1.01505 1.03139 1.04613 1.05690 1.07183 1.09273 1.12137 1.13917 1.16891 1.18583 1.20140 1.25329 1.30771 1.39228 1.42051 1.44808 1.64281 1.66397 1.69574 5.88409 5.88993 5.89735 8.66140 22.30636 22.38886 22.40172 22.53710 22.54563 22.57006 22.57772 22.67697 31.45733 31.48595 31.48768 41.52399 41.53834 41.54935 217.54283</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="178">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   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">9   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">10  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">11  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">12  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">13  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">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="178">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="178">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  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="178">0.74382 1.22405 0.97375 1.01207 1.08433 0.92086 1.80293 1.79311 1.79258 0.22745 0.22792 0.22798 0.92361 0.80293 0.79639 0.97788 0.73913 0.71849 1.13242 0.85925 0.96827 0.84592 1.29271 1.07803 1.04620 0.43370 0.20530 0.37659 1.13242 0.85926 0.96930 0.83626 1.07621 1.27851 1.06485 0.22360 0.40842 0.38395 1.13243 0.85927 0.96936 0.84444 1.32576 1.06687 1.02373 0.43706 0.20150 0.38027 1.15926 0.83098 0.82784 0.71733 0.97026 0.95594 1.14297 0.08283 0.09302 0.43727 1.15918 0.83109 0.82285 0.71092 0.96812 0.96172 1.15444 0.04689 0.09943 0.42309 1.15913 0.83114 0.82239 0.74934 0.95287 1.01061 1.15782 0.10721 0.17565 0.46543 1.17422 0.81416 0.75097 0.32730 0.81420 0.92443 0.88664 -0.07697 -0.10955 0.23028 1.17442 0.81395 0.78809 0.21117 0.86515 0.89590 0.77495 0.09864 0.08789 0.16231 1.17438 0.81442 0.78873 0.13563 0.87314 0.85074 0.80697 0.06010 0.12747 0.15206 1.17435 0.81410 0.75866 0.49877 0.84582 0.97138 0.78331 0.04849 0.08580 0.21538 1.17424 0.81439 0.73399 0.70367 0.85300 0.87109 0.96297 0.12717 0.13842 0.22181 1.17424 0.81438 0.73299 0.71626 0.98154 0.74842 0.96025 0.21826 0.07488 0.20488 1.17446 0.81416 0.79101 0.20666 0.89169 0.86567 0.75994 0.01020 0.03295 0.15657 1.17429 0.81406 0.72373 0.85931 0.92885 0.86670 0.87189 0.18891 0.17375 0.15851 0.49001 0.18252 0.50908 0.24066 0.50478 0.23610 0.50245 0.23245 0.51007 0.24480 0.51010 0.24532 0.49868 0.22069 0.47550 0.17124 0.50254 0.21317 0.49899 0.20472</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.5974 1.3283 -1.1224</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8388</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.3309 -94.6056 -93.5268</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7313 4.7468 1.8219</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.8432 0.8822 1.9610 -0.7313 4.7468 1.8219</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">16.9312 105.7575 -32.4787 60.0862 -10.3450 -34.0820 27.9768 19.6072 -12.8101 -11.6163</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4246.0961 -1401.7892 -192.0667 -468.7763 172.0229 -266.3096 95.4831 91.4028 89.0277 -934.4624 -716.8170 -260.0506 58.5051 29.6488 -100.7900</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-4.055026"
                                 y3="-2.448886"
                                 z3="-0.009158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.370633"
                                 y3="-2.49381"
                                 z3="0.233468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.723436"
                                 y3="0.803699"
                                 z3="0.143767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.729823"
                                 y3="1.390624"
                                 z3="-0.308333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.057229"
                                 y3="-0.843997"
                                 z3="0.189745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.472416"
                                 y3="1.460642"
                                 z3="-0.054167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.615315"
                                 y3="-0.654232"
                                 z3="-0.054159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.282029"
                                 y3="-0.193518"
                                 z3="-0.01431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.705399"
                                 y3="-1.269575"
                                 z3="0.143774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.49881"
                                 y3="0.498958"
                                 z3="0.095795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.123857"
                                 y3="1.121441"
                                 z3="-0.107349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.117547"
                                 y3="-1.867027"
                                 z3="0.349731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.863303"
                                 y3="2.884868"
                                 z3="-0.159717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.738433"
                                 y3="0.12156"
                                 z3="-0.192258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.10015"
                                 y3="-0.571439"
                                 z3="-0.211826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.598467"
                                 y3="1.930662"
                                 z3="-0.224069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.697224"
                                 y3="-1.665154"
                                 z3="1.264879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.804777"
                                 y3="-1.832244"
                                 z3="-0.510997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.623206"
                                 y3="-2.846935"
                                 z3="0.411641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.402854"
                                 y3="3.466724"
                                 z3="0.656787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.544123"
                                 y3="3.296627"
                                 z3="-1.132426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.958453"
                                 y3="2.941606"
                                 z3="-0.079356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.709334"
                                 y3="-1.678983"
                                 z3="0.034455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.596526"
                                 y3="-0.376897"
                                 z3="-1.174092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.717568"
                                 y3="-0.185916"
                                 z3="0.612775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C8H10ClN3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">221.55689999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10ClN3O3/c1-11-4-5(10-6(13)3-9)7(14)12(2)8(11)15/h4,10H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,15,11,8,14,9,10,1,7,6,5,4,2,3/CRV:4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:25ClO1O1O1NNNC3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;;s7;s2s5s8;s3s5s6;s6s8;s5;s6;s4s7;s1s14;s11;s12;s12;s12;s13;s13;s13;s7;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.432532 0.000000 8.432507 4.703499 0.000000 4.072776 4.999521 6.495647 0.000000 6.322570 2.359747 2.343771 5.306362 0.000000 6.770454 4.115137 2.353262 4.210500 2.390159 0.000000 3.029026 2.722272 5.537779 2.342684 3.685523 3.742562 0.000000 4.395704 2.403894 4.130760 2.930469 2.436574 2.411620 1.411204 0.000000 4.906710 1.272346 3.661559 4.368273 1.417983 2.842813 2.409053 1.468981 0.000000 7.187041 3.674882 1.262885 5.319491 1.416809 1.414500 4.275319 2.867876 2.519193 0.000000 5.497267 3.639656 3.622290 2.873386 2.772929 1.391580 2.486074 1.379317 2.473502 2.463565 0.000000 7.205080 2.819914 2.746325 6.725852 1.482047 3.734030 4.902447 3.806610 2.493557 2.458700 4.254650 0.000000 7.968577 5.595787 2.807749 4.832355 3.750221 1.480659 4.963582 3.755004 4.323453 2.482281 2.477517 4.940969 0.000000 2.893810 4.085057 6.506456 1.274391 4.906791 4.420798 1.371976 2.482913 3.729363 5.258717 3.033097 6.208118 5.367765 0.000000 1.888893 4.886890 7.951474 2.395162 6.176477 5.933608 2.491208 3.841859 4.868998 6.692283 4.551812 7.354526 6.892862 1.528040 0.000000 5.583407 4.552411 4.481539 2.200323 3.862990 2.130338 2.782899 2.157839 3.475183 3.427129 1.090969 5.344198 2.641015 2.802377 4.303771 0.000000 7.895238 3.580040 2.711607 7.288326 2.125980 4.057124 5.566407 4.431308 3.219375 2.736116 4.734666 1.101940 5.108369 6.836173 8.010986 5.796535 0.000000 7.899911 3.575646 2.717265 7.288960 2.126404 4.060998 5.565412 4.431039 3.217369 2.740118 4.736703 1.101974 5.113106 6.836120 8.010430 5.799167 1.786959 0.000000 6.703305 2.287035 3.822224 6.865143 2.093163 4.482914 4.794787 3.957581 2.497559 3.363069 4.718485 1.099284 5.810117 6.158232 7.125315 5.797304 1.810562 1.810240 0.000000 8.076285 6.064046 3.569312 4.724475 4.385048 2.129474 5.157234 4.084920 4.814785 3.213015 2.778505 5.611004 1.103290 5.390849 6.880720 2.672205 5.654209 5.933971 6.435188 0.000000 8.100811 6.063985 3.548628 4.751694 4.376777 2.130405 5.172427 4.094647 4.814806 3.201079 2.792736 5.597837 1.103442 5.413433 6.904149 2.698456 5.916264 5.639330 6.425879 1.802823 0.000000 8.845972 6.028136 2.281585 5.900378 3.900693 2.098141 5.818079 4.509319 4.781223 2.491682 3.368786 4.830361 1.099559 6.357666 7.885614 3.700626 4.855408 4.867466 5.818993 1.799318 1.798700 0.000000 2.469195 2.242724 5.974165 3.252905 3.861129 4.470865 1.032864 2.060627 2.451632 4.738740 3.350086 4.840820 5.799153 2.086241 2.646377 3.785551 5.544817 5.543142 4.503030 6.045768 6.058325 6.568945 0.000000 2.437916 5.579893 8.506017 2.712610 6.808134 6.439164 3.196683 4.471421 5.535707 7.261096 5.066061 8.003090 7.307356 2.159854 1.100088 4.712944 8.740393 8.552170 7.793598 7.356500 7.155703 8.323978 3.389970 0.000000 2.438606 5.600003 8.511748 2.699082 6.819816 6.439865 3.207506 4.479653 5.550031 7.267215 5.066276 8.017753 7.303035 2.158610 1.099909 4.706081 8.568669 8.752349 7.810790 7.127641 7.374456 8.317556 3.407811 1.801116 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9835385 0.2876624 0.2235310</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= 172 172 172 172 172 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="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= 6555 NPrTT= 33240 LenC2= 5840 LenP2D= 19405.</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= 178 RedAO= T EigKep= 1.56D-03 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 172 172 172 172 172 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">-1159.58222218896</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.16589479414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.416327394817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.84157519912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.675680404980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.91619757914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074622380015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.92777304232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011575463181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.93084036691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003067324591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.93155116601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000710799099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.93160080641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049640400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.93161123650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010430088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.93161280461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001568108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.93165475720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041952588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.93165487581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.93165488790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.93165502963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000141729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.93165505749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.93165505874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.93165505888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.93165505889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.93165505890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1159.93165506</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.156055836494e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.931167047369e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.514377126469e+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=129889714.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115788 IEndB=      115788 NGot=   402653184 MDV=   275631051</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   275631051 LenY=   275598926</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=  15931 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">-2.35052153e-01 5.22588656e-01 -4.41590739e-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">17 8 8 8 7 7 7 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">-0.007514270 -0.034687611 0.029783859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025148996 -0.072222455 0.002258351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.064399308 0.015494869 0.002951168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000396135 0.067999179 -0.004882437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001165151 0.005781316 -0.001516416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000548920 -0.001464726 0.000446227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007559027 0.002916190 0.001092980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013776898 -0.016951670 -0.000876459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021255674 0.068010080 -0.002358302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.057123120 -0.010956881 -0.002977112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006022734 0.019641819 -0.000510987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000739037 -0.002746611 -0.002798864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006403978 0.001857839 0.000225042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003789710 -0.061234860 0.000122548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012233278 0.028211664 -0.029095475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008602858 -0.009785147 0.000784981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000072719 0.000596168 0.000401481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003537411 0.002809504 0.001671388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002836881 0.005487683 0.001566309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001667570 -0.001047603 0.000308066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001622640 -0.001070005 -0.000379446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006371371 -0.005502119 -0.000067331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000217906 0.002734792 0.000489984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002540273 0.000353013 0.003813318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009347087 -0.004224427 -0.000452874</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.072222455</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020845565</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.95205910059</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.95210341716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044316577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.95209586185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007555315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.95210399930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008137456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.95215990759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055908289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.95215992145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.95215990329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000018159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.95216021360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000310310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.95216023836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.95216023900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.95216023910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.95216023909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.95216023909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-1159.95216024</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.155544952861e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.914830038704e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.506397493970e+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=129889714.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115788 IEndB=      115788 NGot=   402653184 MDV=   275631051</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   275631051 LenY=   275598926</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=  15931 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="178">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                     <array dataType="xsd:string" dictRef="x:label" size="178">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="178">-100.711544 -18.765459 -18.763170 -18.760031 -14.086751 -14.078008 -14.065965 -10.054666 -10.034004 -10.031975 -9.980689 -9.979606 -9.977063 -9.951522 -9.936452 -9.190156 -7.015929 -7.002631 -7.001696 -1.001101 -0.980128 -0.970520 -0.912988 -0.886486 -0.875846 -0.792519 -0.743780 -0.689767 -0.675436 -0.663123 -0.621794 -0.602231 -0.572467 -0.535090 -0.498681 -0.465880 -0.462650 -0.452798 -0.448390 -0.436706 -0.422353 -0.416243 -0.394105 -0.391837 -0.391088 -0.376362 -0.370449 -0.368457 -0.364256 -0.357833 -0.354733 -0.316823 -0.286934 -0.282676 -0.269818 -0.252876 -0.249024 -0.236034 -0.231625 -0.206138 -0.091769 -0.061791 -0.049174 -0.030045 0.043474 0.054297 0.068021 0.078311 0.083209 0.086902 0.102270 0.118883 0.123515 0.133867 0.145937 0.152789 0.154643 0.166005 0.166669 0.171496 0.180598 0.189802 0.190553 0.212708 0.223802 0.236622 0.239350 0.242150 0.254432 0.264302 0.264609 0.268373 0.281309 0.296667 0.304818 0.313418 0.322118 0.323744 0.352888 0.354583 0.358208 0.365117 0.372609 0.388680 0.399976 0.415752 0.441423 0.465775 0.465979 0.484278 0.489513 0.514004 0.538371 0.554516 0.567627 0.585479 0.596657 0.614346 0.629000 0.631607 0.687719 0.695529 0.723360 0.748260 0.758178 0.764557 0.778354 0.788716 0.796311 0.821096 0.827471 0.836169 0.859029 0.872548 0.891139 0.903632 0.932030 0.947123 0.961636 0.997228 1.025376 1.041661 1.056741 1.056808 1.071996 1.085261 1.108767 1.142406 1.150955 1.194322 1.236167 1.253254 1.305093 1.388368 1.421897 1.439031 1.644932 1.663793 1.696584 5.878671 5.898555 5.915469 8.682530 22.297122 22.373600 22.390128 22.534269 22.545462 22.560012 22.571016 22.661358 31.446127 31.477493 31.479214 41.517875 41.534621 41.544494 217.561187</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="178">137.017080 29.117690 29.117576 29.117494 22.045513 22.045052 22.044097 15.958741 15.957780 15.955736 15.956213 15.954428 15.954498 15.956913 15.956996 21.398429 20.479917 20.496897 20.498392 2.205690 2.405951 2.543893 2.223164 2.192560 2.209359 2.430999 1.901351 1.636553 1.878200 1.962150 1.723037 1.778182 1.614984 1.498748 1.677382 1.559098 1.141677 1.602891 1.077332 1.702762 1.110678 1.945784 1.700903 1.268375 1.895921 1.877433 1.903457 1.976455 1.298901 1.748934 1.603766 1.579331 2.345305 2.003088 2.280121 2.359856 2.079568 2.397232 2.481893 1.920074 1.891872 2.196532 2.608829 2.256753 1.824586 2.192643 1.706458 1.675195 1.458522 1.272768 1.709454 1.276909 1.523383 1.606339 2.167530 1.967025 0.937316 1.025674 1.390802 2.067455 1.708247 1.555482 1.379539 2.124847 1.300362 1.408960 1.710231 1.213119 1.587551 1.409388 1.230543 1.549213 2.083538 2.192107 1.882737 1.252541 2.030710 2.636102 2.515194 1.390897 2.197501 1.388601 2.386254 2.477296 1.642156 2.038565 2.692142 1.675902 2.925499 2.910059 3.295281 2.366890 3.185254 2.076956 2.358032 2.672420 2.251159 2.495692 2.376504 2.380941 3.177941 2.513446 2.991777 2.865414 2.675809 2.801355 2.668091 2.720113 2.553839 2.963460 2.805159 2.952032 2.969599 2.753939 2.961213 2.900304 2.827736 2.827357 2.741484 2.939591 3.146041 2.540163 2.847503 2.777107 2.548418 2.653922 2.813300 2.771886 2.839537 2.821659 2.764138 2.893973 2.949852 3.930750 4.040455 3.944871 5.106675 5.178745 5.198893 16.518663 16.566701 16.520617 34.782030 57.403328 57.400482 57.407071 57.393745 57.395422 57.383810 57.396692 57.395961 80.073625 80.072831 80.072911 105.846283 105.844751 105.842860 561.766682</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.155544952861D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2408.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-12T14:44:15.000+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">Cl O O O N N N 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">0.010732 -0.238382 -0.232772 -0.240686 -0.217684 -0.177739 -0.431607 0.264331 0.127534 0.216366 -0.196070 -0.600759 -0.626099 0.296687 -0.759990 0.327471 0.250263 0.259120 0.265102 0.245132 0.244575 0.280634 0.353260 0.284296 0.296285</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="55">-14.07801 -14.06596 -10.05467 -10.03400 -10.03198 -9.98069 -9.97961 -9.97706 -9.95152 -9.93645 -9.19016 -7.01593 -7.00263 -7.00170 -1.00110 -0.98013 -0.97052 -0.91299 -0.88649 -0.87585 -0.79252 -0.74378 -0.68977 -0.67544 -0.66312 -0.62179 -0.60223 -0.57247 -0.53509 -0.49868 -0.46588 -0.46265 -0.45280 -0.44839 -0.43671 -0.42235 -0.41624 -0.39411 -0.39184 -0.39109 -0.37636 -0.37045 -0.36846 -0.36426 -0.35783 -0.35473 -0.31682 -0.28693 -0.28268 -0.26982 -0.25288 -0.24902 -0.23603 -0.23162 -0.20614</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.09177 -0.06179 -0.04917 -0.03004 0.04347 0.05430 0.06802 0.07831 0.08321 0.08690 0.10227 0.11888 0.12351 0.13387 0.14594 0.15279 0.15464 0.16600 0.16667 0.17150 0.18060 0.18980 0.19055 0.21271 0.22380 0.23662 0.23935 0.24215 0.25443 0.26430 0.26461 0.26837 0.28131 0.29667 0.30482 0.31342 0.32212 0.32374 0.35289 0.35458 0.35821 0.36512 0.37261 0.38868 0.39998 0.41575 0.44142 0.46577 0.46598 0.48428 0.48951 0.51400 0.53837 0.55452 0.56763 0.58548 0.59666 0.61435 0.62900 0.63161 0.68772 0.69553 0.72336 0.74826 0.75818 0.76456 0.77835 0.78872 0.79631 0.82110 0.82747 0.83617 0.85903 0.87255 0.89114 0.90363 0.93203 0.94712 0.96164 0.99723 1.02538 1.04166 1.05674 1.05681 1.07200 1.08526 1.10877 1.14241 1.15095 1.19432 1.23617 1.25325 1.30509 1.38837 1.42190 1.43903 1.64493 1.66379 1.69658 5.87867 5.89856 5.91547 8.68253 22.29712 22.37360 22.39013 22.53427 22.54546 22.56001 22.57102 22.66136 31.44613 31.47749 31.47921 41.51788 41.53462 41.54449 217.56119</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="178">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="178">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="178">-100.71154 -18.76546 -18.76317 -18.76003 -14.08675 -14.07801 -14.06596 -10.05467 -10.03400 -10.03198 -9.98069 -9.97961 -9.97706 -9.95152 -9.93645 -9.19016 -7.01593 -7.00263 -7.00170 -1.00110 -0.98013 -0.97052 -0.91299 -0.88649 -0.87585 -0.79252 -0.74378 -0.68977 -0.67544 -0.66312 -0.62179 -0.60223 -0.57247 -0.53509 -0.49868 -0.46588 -0.46265 -0.45280 -0.44839 -0.43671 -0.42235 -0.41624 -0.39411 -0.39184 -0.39109 -0.37636 -0.37045 -0.36846 -0.36426 -0.35783 -0.35473 -0.31682 -0.28693 -0.28268 -0.26982 -0.25288 -0.24902 -0.23603 -0.23162 -0.20614 -0.09177 -0.06179 -0.04917 -0.03004 0.04347 0.05430 0.06802 0.07831 0.08321 0.08690 0.10227 0.11888 0.12351 0.13387 0.14594 0.15279 0.15464 0.16600 0.16667 0.17150 0.18060 0.18980 0.19055 0.21271 0.22380 0.23662 0.23935 0.24215 0.25443 0.26430 0.26461 0.26837 0.28131 0.29667 0.30482 0.31342 0.32212 0.32374 0.35289 0.35458 0.35821 0.36512 0.37261 0.38868 0.39998 0.41575 0.44142 0.46577 0.46598 0.48428 0.48951 0.51400 0.53837 0.55452 0.56763 0.58548 0.59666 0.61435 0.62900 0.63161 0.68772 0.69553 0.72336 0.74826 0.75818 0.76456 0.77835 0.78872 0.79631 0.82110 0.82747 0.83617 0.85903 0.87255 0.89114 0.90363 0.93203 0.94712 0.96164 0.99723 1.02538 1.04166 1.05674 1.05681 1.07200 1.08526 1.10877 1.14241 1.15095 1.19432 1.23617 1.25325 1.30509 1.38837 1.42190 1.43903 1.64493 1.66379 1.69658 5.87867 5.89856 5.91547 8.68253 22.29712 22.37360 22.39013 22.53427 22.54546 22.56001 22.57102 22.66136 31.44613 31.47749 31.47921 41.51788 41.53462 41.54449 217.56119</array>
                        <matrix cols="178"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="178">0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11685 0.00126 0.00010 0.00000 0.00011 0.00087 -0.00034 0.00008 0.00184 0.00083 0.02777 0.01005 0.00572 -0.01149 0.01429 -0.00643 0.00153 0.00205 0.00234 0.00178 0.00270 -0.00004 0.00341 -0.00013 0.00430 -0.00002 -0.00055 0.00112 -0.00110 -0.00535 0.00159 -0.00260 0.00324 -0.00005 0.00024 -0.00005 -0.00001 -0.00047 0.00001 0.00001 0.00001 0.00000 0.00041 -0.00041 -0.00001 -0.00006 -0.00038 -0.00977 0.00025 -0.00153 0.00001 0.00339 -0.00002 0.00026 0.00210 0.00295 0.00039 -0.00003 -0.00043 0.00004 -0.00205 -0.00043 0.00003 0.00005 0.00011 0.00321 0.00033 0.00318 0.00064 0.00002 -0.00021 -0.00065 -0.00009 0.00094 -0.00027 -0.00012 0.00214 0.00207 0.00049 -0.00148 -0.00005 0.00379 -0.00176 0.00446 0.00002 0.00233 -0.00002 0.00227 0.00167 0.00259 -0.00424 0.00501 0.00060 0.00209 0.00238 -0.00219 -0.00832 0.00286 0.00055 0.01084 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                           <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="178">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="178">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  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="178">0.74384 1.22402 0.97428 1.01168 1.08626 0.92558 1.80223 1.78172 1.80322 0.22762 0.22928 0.22772 0.91287 0.65209 0.92469 0.98200 0.56624 0.98068 1.13253 0.85917 0.97160 0.87198 1.27652 1.04806 1.04929 0.44134 0.23457 0.39358 1.13252 0.85918 0.97282 0.86053 1.03323 1.28137 1.06632 0.23424 0.42466 0.39934 1.13253 0.85919 0.97297 0.86947 1.30336 1.02514 1.04443 0.44770 0.22251 0.39459 1.15924 0.83099 0.82849 0.70943 0.97566 0.96485 1.13489 0.07232 0.09390 0.42790 1.15917 0.83109 0.82501 0.69960 0.97190 0.97330 1.14550 0.04275 0.09543 0.41412 1.15911 0.83113 0.82619 0.73105 0.96009 1.03107 1.14070 0.09241 0.18567 0.45259 1.17421 0.81418 0.75243 0.32008 0.82264 0.92450 0.88132 -0.08782 -0.10910 0.22337 1.17446 0.81397 0.78565 0.23908 0.85735 0.88541 0.76961 0.09796 0.08111 0.17424 1.17442 0.81443 0.78831 0.14508 0.86609 0.84049 0.80520 0.04369 0.13803 0.16173 1.17433 0.81411 0.76019 0.48401 0.84496 0.97250 0.78725 0.05863 0.09923 0.21345 1.17424 0.81435 0.73610 0.70626 0.85934 0.86825 0.96493 0.11662 0.14138 0.21683 1.17423 0.81435 0.73505 0.71686 0.98560 0.74800 0.96163 0.20849 0.07119 0.20254 1.17451 0.81420 0.79170 0.22632 0.88578 0.85624 0.75019 0.06106 0.02256 0.15920 1.17444 0.81402 0.73255 0.84145 0.92751 0.68771 0.98926 0.18470 0.06056 0.26432 0.49958 0.16976 0.50784 0.23744 0.50786 0.23742 0.50372 0.22459 0.50975 0.24439 0.50967 0.24389 0.50207 0.21363 0.46799 0.16190 0.50397 0.19954 0.50395 0.19945</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">Cl O O O N N N 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">-0.056007 -0.278643 -0.264219 -0.271877 -0.197664 -0.157865 -0.410023 0.284184 0.121157 0.222523 -0.208664 -0.598293 -0.617946 0.258237 -0.676517 0.330668 0.254722 0.254724 0.271698 0.245864 0.246442 0.284304 0.370108 0.296491 0.296595</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.25001023e-01 8.81037445e-01 -9.60794233e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3177 2.2394 -0.2442</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2749</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.5575 -97.8054 -93.0012</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.4374 -0.0547 0.3247</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.7694 -1.0174 3.7868 -2.4374 -0.0547 0.3247</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0088 131.0341 -1.0206 72.2001 3.6526 -2.7414 23.8926 28.3847 -1.3095 -6.2641</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4192.1651 -1594.7287 -125.5173 -583.6215 -74.0589 -381.2157 44.1505 -75.1569 43.6335 -1011.0356 -674.8623 -289.5853 14.5984 -34.9092 -140.3826</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">-1159.9521602</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.229E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.992E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.0590135,-0.7563937,2.8154072,-1.8121238,-0.0406711,0.2414093</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H10Cl1N3O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.125001 0.8810374 -0.0960794</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-4.05502597"
                        y3="-2.44888622"
                        z3="-0.00915766">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000010451 -0.000019467 -0.000004930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000048286 0.000142777 -0.000014436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000068807 -0.000032589 0.000018761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000010163 0.000111082 -0.000025696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000042915 0.000028547 0.000007573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000046087 0.000067659 0.000000019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000003877 0.000038236 0.000007466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000049099 0.000004885 -0.000011916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000163061 -0.000222079 0.000009945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000121027 -0.000010240 -0.000037474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000017856 -0.000015671 0.000039990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000827 0.000064811 -0.000033504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000009019 -0.000054332 0.000004647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000069334 -0.000123100 0.000059227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000042468 -0.000005820 -0.000011618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004898 0.000001176 -0.000010482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000017885 -0.000014435 -0.000001758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000012428 -0.000000310 0.000007556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000014485 0.000004666 0.000003514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000182 0.000006058 0.000006481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003020 0.000010621 0.000005344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000503 0.000004333 0.000002132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000025115 0.000012992 -0.000017334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000066 0.000002736 -0.000001547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000006992 -0.000002536 -0.000001958</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.37063275"
                        y3="-2.49381042"
                        z3="0.23346789"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.72343583"
                        y3="0.8036994"
                        z3="0.14376652"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.72982305"
                        y3="1.39062415"
                        z3="-0.30833256"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.0572292"
                        y3="-0.84399654"
                        z3="0.18974528"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.47241556"
                        y3="1.46064235"
                        z3="-0.05416694"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.61531483"
                        y3="-0.65423179"
                        z3="-0.05415907"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.28202944"
                        y3="-0.19351775"
                        z3="-0.01430955"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.70539896"
                        y3="-1.26957543"
                        z3="0.14377415"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.4988095"
                        y3="0.49895819"
                        z3="0.095795"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.12385721"
                        y3="1.12144092"
                        z3="-0.10734935"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.11754748"
                        y3="-1.86702725"
                        z3="0.34973095"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.86330321"
                        y3="2.88486765"
                        z3="-0.15971692"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.73843259"
                        y3="0.12155987"
                        z3="-0.19225837"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.10014993"
                        y3="-0.5714394"
                        z3="-0.21182551"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.59846699"
                        y3="1.93066191"
                        z3="-0.22406941"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.69722367"
                        y3="-1.66515367"
                        z3="1.26487864"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.80477672"
                        y3="-1.83224368"
                        z3="-0.51099727"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.62320626"
                        y3="-2.8469349"
                        z3="0.41164123"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.40285389"
                        y3="3.46672411"
                        z3="0.65678691"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.54412343"
                        y3="3.29662737"
                        z3="-1.13242551"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.95845308"
                        y3="2.94160631"
                        z3="-0.07935645"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.70933365"
                        y3="-1.67898341"
                        z3="0.03445518"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.59652567"
                        y3="-0.3768972"
                        z3="-1.17409231"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.71756763"
                        y3="-0.18591557"
                        z3="0.61277515"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">221.55689999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H10ClN3O3/c1-11-4-5(10-6(13)3-9)7(14)12(2)8(11)15/h4,10H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,15,11,8,14,9,10,1,7,6,5,4,2,3/CRV:4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:25ClO1O1O1NNNC3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;;s7;s2s5s8;s3s5s6;s6s8;s5;s6;s4s7;s1s14;s11;s12;s12;s12;s13;s13;s13;s7;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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000253484</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H10ClN3O3)]</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="Cl"
                        id="a1"
                        x3="-4.05503"
                        y3="-2.44889"
                        z3="-0.00916"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.37063"
                        y3="-2.49381"
                        z3="0.23347"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.72344"
                        y3="0.8037"
                        z3="0.14377"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.72982"
                        y3="1.39062"
                        z3="-0.30833"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.05723"
                        y3="-0.8440"
                        z3="0.18975"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.47242"
                        y3="1.46064"
                        z3="-0.05417"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.61532"
                        y3="-0.65423"
                        z3="-0.05416"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.28203"
                        y3="-0.19352"
                        z3="-0.01431"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.7054"
                        y3="-1.26958"
                        z3="0.14377"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.49881"
                        y3="0.49896"
                        z3="0.0958"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.12386"
                        y3="1.12144"
                        z3="-0.10735"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.11755"
                        y3="-1.86703"
                        z3="0.34973"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.8633"
                        y3="2.88487"
                        z3="-0.15972"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.73843"
                        y3="0.12156"
                        z3="-0.19226"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.10015"
                        y3="-0.57144"
                        z3="-0.21183"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.59847"
                        y3="1.93066"
                        z3="-0.22407"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.69722"
                        y3="-1.66515"
                        z3="1.26488"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.80478"
                        y3="-1.83224"
                        z3="-0.5110"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.62321"
                        y3="-2.84694"
                        z3="0.41164"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.40285"
                        y3="3.46672"
                        z3="0.65679"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.54412"
                        y3="3.29663"
                        z3="-1.13243"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.95845"
                        y3="2.94161"
                        z3="-0.07936"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.70933"
                        y3="-1.67898"
                        z3="0.03446"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.59653"
                        y3="-0.3769"
                        z3="-1.17409"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.71757"
                        y3="-0.18592"
                        z3="0.61278"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <formula concise="C8H10ClN3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">221.55689999999987</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/C8H10ClN3O3/c1-11-4-5(10-6(13)3-9)7(14)12(2)8(11)15/h4,10H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,15,11,8,14,9,10,1,7,6,5,4,2,3/CRV:4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:25ClO1O1O1NNNC3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;;s7;s2s5s8;s3s5s6;s6s8;s5;s6;s4s7;s1s14;s11;s12;s12;s12;s13;s13;s13;s7;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-10450.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=000253484-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000253484</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">35 16 16 16 14 14 14 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">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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">3 0 0 0 2 2 2 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">0.000253 0.000069 0.050788 0.010554</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.358568e-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">1092.9354480673</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">412</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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="Cl"
                                 id="a1"
                                 x3="-4.055026"
                                 y3="-2.448886"
                                 z3="-0.009158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.370633"
                                 y3="-2.49381"
                                 z3="0.233468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.723436"
                                 y3="0.803699"
                                 z3="0.143767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.729823"
                                 y3="1.390624"
                                 z3="-0.308333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.057229"
                                 y3="-0.843997"
                                 z3="0.189745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.472416"
                                 y3="1.460642"
                                 z3="-0.054167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.615315"
                                 y3="-0.654232"
                                 z3="-0.054159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.282029"
                                 y3="-0.193518"
                                 z3="-0.01431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.705399"
                                 y3="-1.269575"
                                 z3="0.143774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.49881"
                                 y3="0.498958"
                                 z3="0.095795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.123857"
                                 y3="1.121441"
                                 z3="-0.107349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.117547"
                                 y3="-1.867027"
                                 z3="0.349731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.863303"
                                 y3="2.884868"
                                 z3="-0.159717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.738433"
                                 y3="0.12156"
                                 z3="-0.192258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.10015"
                                 y3="-0.571439"
                                 z3="-0.211826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.598467"
                                 y3="1.930662"
                                 z3="-0.224069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.697224"
                                 y3="-1.665154"
                                 z3="1.264879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.804777"
                                 y3="-1.832244"
                                 z3="-0.510997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.623206"
                                 y3="-2.846935"
                                 z3="0.411641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.402854"
                                 y3="3.466724"
                                 z3="0.656787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.544123"
                                 y3="3.296627"
                                 z3="-1.132426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.958453"
                                 y3="2.941606"
                                 z3="-0.079356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.709334"
                                 y3="-1.678983"
                                 z3="0.034455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.596526"
                                 y3="-0.376897"
                                 z3="-1.174092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.717568"
                                 y3="-0.185916"
                                 z3="0.612775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C8H10ClN3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">221.55689999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10ClN3O3/c1-11-4-5(10-6(13)3-9)7(14)12(2)8(11)15/h4,10H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,15,11,8,14,9,10,1,7,6,5,4,2,3/CRV:4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:25ClO1O1O1NNNC3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;;s7;s2s5s8;s3s5s6;s6s8;s5;s6;s4s7;s1s14;s11;s12;s12;s12;s13;s13;s13;s7;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.432532 0.000000 8.432507 4.703499 0.000000 4.072776 4.999520 6.495647 0.000000 6.322570 2.359746 2.343771 5.306362 0.000000 6.770454 4.115137 2.353262 4.210501 2.390159 0.000000 3.029026 2.722272 5.537779 2.342684 3.685523 3.742563 0.000000 4.395704 2.403894 4.130760 2.930469 2.436573 2.411620 1.411204 0.000000 4.906711 1.272346 3.661559 4.368273 1.417982 2.842812 2.409053 1.468980 0.000000 7.187042 3.674881 1.262884 5.319492 1.416809 1.414500 4.275320 2.867876 2.519193 0.000000 5.497267 3.639656 3.622290 2.873385 2.772930 1.391581 2.486074 1.379318 2.473502 2.463565 0.000000 7.205079 2.819913 2.746325 6.725851 1.482046 3.734029 4.902446 3.806609 2.493557 2.458700 4.254650 0.000000 7.968577 5.595787 2.807750 4.832355 3.750222 1.480660 4.963583 3.755004 4.323453 2.482282 2.477517 4.940969 0.000000 2.893810 4.085057 6.506457 1.274390 4.906791 4.420798 1.371976 2.482914 3.729364 5.258718 3.033097 6.208118 5.367765 0.000000 1.888893 4.886890 7.951475 2.395162 6.176477 5.933608 2.491208 3.841860 4.868999 6.692283 4.551812 7.354525 6.892862 1.528039 0.000000 5.583406 4.552411 4.481539 2.200323 3.862991 2.130338 2.782899 2.157840 3.475182 3.427129 1.090969 5.344198 2.641015 2.802377 4.303771 0.000000 7.895238 3.580040 2.711607 7.288327 2.125981 4.057124 5.566408 4.431308 3.219375 2.736117 4.734667 1.101941 5.108370 6.836174 8.010987 5.796535 0.000000 7.899911 3.575646 2.717265 7.288961 2.126404 4.060997 5.565412 4.431039 3.217369 2.740118 4.736703 1.101974 5.113107 6.836120 8.010431 5.799168 1.786959 0.000000 6.703305 2.287035 3.822223 6.865143 2.093162 4.482914 4.794786 3.957581 2.497559 3.363069 4.718485 1.099284 5.810118 6.158233 7.125315 5.797304 1.810562 1.810240 0.000000 8.076285 6.064045 3.569313 4.724475 4.385049 2.129474 5.157234 4.084920 4.814785 3.213015 2.778505 5.611003 1.103290 5.390849 6.880720 2.672205 5.654209 5.933971 6.435188 0.000000 8.100810 6.063984 3.548628 4.751694 4.376777 2.130405 5.172426 4.094646 4.814805 3.201079 2.792736 5.597837 1.103442 5.413433 6.904148 2.698456 5.916265 5.639330 6.425879 1.802824 0.000000 8.845972 6.028136 2.281585 5.900378 3.900694 2.098141 5.818079 4.509319 4.781222 2.491682 3.368786 4.830360 1.099559 6.357666 7.885614 3.700626 4.855408 4.867466 5.818993 1.799318 1.798701 0.000000 2.469195 2.242724 5.974165 3.252905 3.861129 4.470865 1.032863 2.060627 2.451632 4.738741 3.350085 4.840820 5.799153 2.086240 2.646377 3.785551 5.544818 5.543142 4.503031 6.045768 6.058324 6.568944 0.000000 2.437915 5.579894 8.506017 2.712609 6.808134 6.439164 3.196683 4.471421 5.535707 7.261097 5.066061 8.003090 7.307356 2.159853 1.100087 4.712945 8.740393 8.552171 7.793598 7.356501 7.155703 8.323978 3.389969 0.000000 2.438605 5.600003 8.511748 2.699083 6.819817 6.439865 3.207506 4.479654 5.550032 7.267216 5.066276 8.017752 7.303035 2.158609 1.099909 4.706082 8.568670 8.752350 7.810790 7.127642 7.374456 8.317556 3.407811 1.801116 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H10ClN3O3</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="Cl"
                                 id="a1"
                                 x3="4.222914"
                                 y3="-1.017945"
                                 z3="-0.015262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.022637"
                                 y3="-2.291507"
                                 z3="0.010752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.152819"
                                 y3="-0.041125"
                                 z3="-0.006004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.89655"
                                 y3="2.324974"
                                 z3="0.005529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.097847"
                                 y3="-1.168198"
                                 z3="0.001761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.166625"
                                 y3="1.220965"
                                 z3="-0.003842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.384362"
                                 y3="0.038968"
                                 z3="0.00837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.024928"
                                 y3="0.11238"
                                 z3="0.005361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.680283"
                                 y3="-1.202311"
                                 z3="0.006501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.890815"
                                 y3="0.00591"
                                 z3="-0.002899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.775891"
                                 y3="1.269335"
                                 z3="0.000266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.837948"
                                 y3="-2.452219"
                                 z3="0.000434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.933043"
                                 y3="2.487828"
                                 z3="-0.007506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.252541"
                                 y3="1.101316"
                                 z3="0.007091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.752812"
                                 y3="0.811344"
                                 z3="0.009748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.30256"
                                 y3="2.252274"
                                 z3="-0.001538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.479512"
                                 y3="-2.513373"
                                 z3="-0.893395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.480347"
                                 y3="-2.51541"
                                 z3="0.893563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.093823"
                                 y3="-3.261356"
                                 z3="0.000206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.677783"
                                 y3="3.083704"
                                 z3="-0.900268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.709744"
                                 y3="3.071015"
                                 z3="0.902228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.003055"
                                 y3="2.235437"
                                 z3="-0.027547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.755598"
                                 y3="-0.924873"
                                 z3="0.009541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.206101"
                                 y3="1.233924"
                                 z3="0.918674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.212928"
                                 y3="1.261327"
                                 z3="-0.88222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C8H10ClN3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">221.55689999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10ClN3O3/c1-11-4-5(10-6(13)3-9)7(14)12(2)8(11)15/h4,10H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,15,11,8,14,9,10,1,7,6,5,4,2,3/CRV:4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:25ClO1O1O1NNNC3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;;s7;s2s5s8;s3s5s6;s6s8;s5;s6;s4s7;s1s14;s11;s12;s12;s12;s13;s13;s13;s7;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9835386 0.2876624 0.2235310</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= 6555 NPrTT= 33240 LenC2= 5840 LenP2D= 19405.</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= 178 RedAO= T EigKep= 1.56D-03 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 172 172 172 172 172 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">-1159.58116912625</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.58949153894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008322412693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.81195953448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.222467995537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.54999103998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.261968494499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.82716099588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.277169955893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.92840071517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101239719299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.94788410857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019483393400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.95176479077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003880682198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.95206710357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000302312796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.95209601621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028912644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.95209823640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002220190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.95210089160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002655202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.95210013042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000761189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.95210123399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001103578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.95210125719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.95210130745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.95210131082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.95210131089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.95210131094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.95210131094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1159.95210131</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.155545308250e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.914831018406e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.506398160777e+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=129890006.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116080 IEndB=      116080 NGot=   402653184 MDV=   275630759</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   275630759 LenY=   275598634</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=  15931 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= 402652752 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=129781510.</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= 15931 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= 9.08D-15 1.28D-09 XBig12= 4.22D+02 1.32D+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= 9.08D-15 1.28D-09 XBig12= 2.06D+02 3.18D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 9.08D-15 1.28D-09 XBig12= 5.52D-01 7.96D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 9.08D-15 1.28D-09 XBig12= 6.98D-04 3.95D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 4 Test12= 9.08D-15 1.28D-09 XBig12= 1.88D-07 5.63D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 9.08D-15 1.28D-09 XBig12= 1.56D-11 5.23D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.08D-15 1.28D-09 XBig12= 1.80D-15 6.28D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 379 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 133.08 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">189.096 -5.579 146.971 0.119 0.064 63.187</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">342.761 -43.963 322.316 0.475 -0.008 96.380</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">PT1104.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-12T14:49:23.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-100.71153 -18.76544 -18.76316 -18.76002 -14.08674 -14.07799 -14.06596 -10.05465 -10.03400 -10.03197 -9.98068 -9.97960 -9.97705 -9.95153 -9.93645 -9.19015 -7.01592 -7.00262 -7.00169 -1.00109 -0.98012 -0.97051 -0.91298 -0.88648 -0.87584 -0.79251 -0.74378 -0.68976 -0.67543 -0.66312 -0.62179 -0.60223 -0.57246 -0.53509 -0.49868 -0.46588 -0.46264 -0.45279 -0.44839 -0.43670 -0.42235 -0.41624 -0.39410 -0.39183 -0.39108 -0.37636 -0.37045 -0.36845 -0.36425 -0.35783 -0.35473 -0.31682 -0.28693 -0.28267 -0.26981 -0.25287 -0.24901 -0.23602 -0.23161 -0.20613</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.09177 -0.06179 -0.04917 -0.03004 0.04350 0.05430 0.06802 0.07832 0.08322 0.08690 0.10227 0.11889 0.12353 0.13388 0.14595 0.15284 0.15466 0.16605 0.16669 0.17151 0.18065 0.18984 0.19058 0.21272 0.22382 0.23665 0.23941 0.24217 0.25447 0.26432 0.26471 0.26841 0.28134 0.29673 0.30490 0.31349 0.32214 0.32376 0.35293 0.35453 0.35828 0.36509 0.37260 0.38873 0.40000 0.41577 0.44142 0.46585 0.46599 0.48427 0.48952 0.51403 0.53838 0.55449 0.56759 0.58548 0.59668 0.61433 0.62901 0.63161 0.68774 0.69554 0.72337 0.74825 0.75817 0.76459 0.77835 0.78874 0.79633 0.82109 0.82749 0.83618 0.85903 0.87255 0.89114 0.90363 0.93205 0.94713 0.96164 0.99732 1.02543 1.04166 1.05675 1.05682 1.07200 1.08525 1.10880 1.14241 1.15102 1.19437 1.23618 1.25326 1.30513 1.38846 1.42190 1.43903 1.64496 1.66380 1.69657 5.87867 5.89855 5.91548 8.68254 22.29713 22.37361 22.39014 22.53426 22.54547 22.56002 22.57103 22.66137 31.44614 31.47750 31.47922 41.51789 41.53463 41.54450 217.56120</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">Cl O O O N N N 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">-0.056005 -0.278670 -0.264259 -0.271960 -0.197689 -0.157897 -0.410102 0.284215 0.121286 0.222557 -0.208594 -0.598231 -0.618017 0.258347 -0.676524 0.330643 0.254702 0.254697 0.271678 0.245877 0.246465 0.284309 0.370085 0.296487 0.296598</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">Cl O O O N N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.056005 -0.278670 -0.264259 -0.271960 -0.197689 -0.157897 -0.040016 0.284215 0.121286 0.222557 0.122049 0.182846 0.158634 0.258347 -0.083439</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.20968672e-01 8.86979039e-01 6.31614591e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.89096464e+02 -5.57872503e+00 1.46971426e+02 1.19109629e-01 6.43633879e-02 6.31867760e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.7398 -3.3763 -0.0026 -0.0023 -0.0014 4.9929 31.1903 59.2911 83.4290</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">31.1852 59.2826 83.4247 84.1614 86.8097 91.4604 118.1010 124.6992 159.1501 201.5658 260.7865 271.1349 309.3726 352.8951 379.1737 389.4250 393.2140 433.7163 447.4163 480.0124 526.6757 571.7743 630.7860 694.6039 709.1927 729.6166 749.4286 759.1192 823.3573 908.2412 917.7580 921.2246 923.2939 992.3738 1066.3475 1088.2665 1129.3146 1131.7281 1154.4104 1162.1446 1223.4479 1246.2248 1258.9951 1268.9809 1319.9236 1352.1440 1393.9014 1420.9562 1434.2688 1436.8025 1473.1308 1476.0966 1481.0279 1491.4543 1531.9095 1565.2921 1586.7502 1632.8437 1658.7681 3002.6492 3016.3932 3066.4726 3093.9335 3109.8585 3135.6798 3144.6281 3145.6910 3193.4683 3392.0664</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">7.0962 4.2578 1.1266 9.1164 2.9468 1.0836 3.9547 6.3448 9.3500 4.1900 7.8882 4.7011 2.9656 4.5647 8.4761 5.7960 9.1766 7.8547 4.0779 8.5150 5.5579 3.5222 5.3216 6.7796 10.8933 5.8089 9.8992 6.9997 1.1214 1.7034 1.3257 5.3447 3.3082 4.9473 2.3921 2.4784 1.2962 1.3117 1.1112 2.1638 1.8488 4.1938 1.3527 3.2446 2.7567 2.5888 2.3911 1.0963 1.3447 1.4317 1.0429 1.0657 1.1705 1.0430 2.4951 9.1010 7.8293 9.0656 7.8909 1.0343 1.0328 1.0567 1.1035 1.1023 1.0998 1.1028 1.1088 1.0958 1.0767</array>
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               <property>
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                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">221.55689999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H10ClN3O3/c1-11-4-5(10-6(13)3-9)7(14)12(2)8(11)15/h4,10H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,15,11,8,14,9,10,1,7,6,5,4,2,3/CRV:4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1/rA:25ClO1O1O1NNNC3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;;s7;s2s5s8;s3s5s6;s6s8;s5;s6;s4s7;s1s14;s11;s12;s12;s12;s13;s13;s13;s7;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
