<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259252</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-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="0.3184"
                        y3="2.8355"
                        z3="0.10832"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.53937"
                        y3="-1.53878"
                        z3="0.28539"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.61137"
                        y3="0.53681"
                        z3="-0.10435"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.89467"
                        y3="-0.81859"
                        z3="-0.11446"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.2295"
                        y3="0.17071"
                        z3="-0.07273"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.76379"
                        y3="1.16533"
                        z3="0.01529"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.19087"
                        y3="-1.17651"
                        z3="-0.13702"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.52124"
                        y3="-0.48788"
                        z3="-0.03551"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.12203"
                        y3="0.86145"
                        z3="0.03328"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.53941"
                        y3="-1.50293"
                        z3="-0.11502"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.69169"
                        y3="-0.34747"
                        z3="0.09732"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.03615"
                        y3="0.32475"
                        z3="0.04722"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.56168"
                        y3="-1.97539"
                        z3="-0.19628"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.86009"
                        y3="1.6599"
                        z3="0.0879"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.83843"
                        y3="-2.54834"
                        z3="-0.17236"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.81289"
                        y3="1.52772"
                        z3="-0.25497"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.15529"
                        y3="1.08863"
                        z3="0.82703"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.83058"
                        y3="-0.42393"
                        z3="0.20978"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.23691"
                        y3="0.79519"
                        z3="-0.92441"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.14245"
                        y3="-1.75906"
                        z3="0.15867"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.54066"
                        y3="-0.13471"
                        z3="0.25322"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
               </bondArray>
               <formula concise="C8H9ClN2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">175.55139999999994</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/C8H9ClN2O/c1-5(12)11-8-3-2-6(10)4-7(8)9/h2-4,11H,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,7,9,11,8,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21ClO1NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3;s1s5;s5;s4;s6s8;s7s8;s2s3;s11;s7;s9;s10;s3;s12;s12;s12;s4;s4;/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-32384.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=000259252.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">000259252</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">35 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">34.9688527 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">3 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 10 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">6 11 5 11 16 8 20 21 6 7 9 10 13 9 10 14 15 12 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.731 1.2156 1.4299 1.4106 1.0224 1.4149 1.0102 1.01 1.4084 1.4127 1.3919 1.3877 1.0991 1.4088 1.4144 1.0887 1.0889 1.504 1.0981 1.1037 1.098</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">5 5 11 8 8 20 3 3 6 1 1 5 5 5 10 4 4 9 6 6 8 7 7 8 2 2 3 11 11 11 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">3 3 3 4 4 4 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">11 16 16 20 21 21 6 7 7 5 9 9 10 13 13 9 10 10 8 14 14 8 15 15 3 12 12 17 18 19 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="33">125.2037 116.2259 118.5362 116.1428 116.2477 112.0276 120.1414 122.0535 117.8035 120.2163 117.4525 122.3312 120.848 119.4624 119.6874 120.1091 120.1943 119.5628 119.0103 120.136 120.8498 120.4419 119.4644 120.0891 122.7175 123.7229 113.5584 112.598 109.5944 112.6069 106.8104 108.0904 106.8196</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">11 11 16 16 5 5 16 16 20 20 21 21 3 3 7 7 3 3 6 6 1 1 5 5 5 5 13 13 4 4 10 10 4 4 9 9 2 2 2 3 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">5 5 5 5 11 11 11 11 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">6 7 6 7 2 12 2 12 9 10 9 10 1 9 1 9 10 13 10 13 8 14 8 14 8 15 8 15 6 14 6 14 7 15 7 15 17 18 19 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">-165.6032 14.8625 12.2306 -167.3038 -2.091 178.295 -179.879 0.507 159.4041 -24.8186 24.3441 -159.8786 0.8655 -179.2223 -179.5807 0.3315 179.4869 -1.0547 -0.0578 179.4006 179.7543 -0.9622 -0.1601 179.1234 -0.3786 -179.5997 -179.8358 0.9431 175.5216 -3.7566 -0.2825 -179.5607 -175.2491 3.9672 0.5513 179.7676 118.9865 0.2569 -118.4898 -61.404 179.8665 61.1197</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>
                  </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">106</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 4465 NPrTT= 22433 LenC2= 4109 LenP2D= 14041.</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= 146 RedAO= T EigKep= 4.29D-04 NBF= 146</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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 7 out of a maximum of 106</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="57">0.00650 0.00714 0.01249 0.01437 0.01493 0.01561 0.01736 0.01811 0.01933 0.02021 0.02046 0.02080 0.02102 0.02116 0.02142 0.03747 0.07185 0.07509 0.15161 0.15972 0.15999 0.16000 0.16000 0.16006 0.16026 0.16203 0.16339 0.19514 0.22485 0.23026 0.23760 0.24898 0.25000 0.25004 0.25294 0.28684 0.32053 0.33283 0.33681 0.33914 0.33948 0.34954 0.34997 0.36933 0.40613 0.41268 0.42607 0.43176 0.43484 0.43964 0.44958 0.45497 0.45953 0.46983 0.50896 0.52236 0.92317</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.00583954D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00241089 0.00001073 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00007437 0.00007394 0.00007394</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="96">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="96">3.48919 2.39634 2.68371 2.63427 1.93700 2.63842 1.91830 1.91815 2.67914 2.69101 2.64503 2.65376 2.06362 2.69186 2.69159 2.06717 2.07138 2.88877 2.08929 2.07730 2.08928 2.23924 1.99936 2.04459 2.10529 2.11479 2.06275 2.09179 2.16389 2.02751 2.07028 2.04947 2.16344 2.11475 2.05590 2.11253 2.10581 2.11554 2.06183 2.07861 2.09437 2.11020 2.12023 2.07646 2.08650 2.16067 2.13757 1.98494 1.94411 1.89227 1.94406 1.89845 1.88548 1.89857 3.13590 -0.00648 -0.00521 3.13560 0.00263 -3.14049 -3.13945 0.00061 3.13284 -0.01179 0.02031 -3.12433 0.00054 3.14071 -3.14033 -0.00015 -3.14071 0.00130 0.00012 -3.14105 3.14068 -0.00225 0.00050 3.14075 -0.00044 -3.14117 3.14071 -0.00001 3.13786 -0.00237 -0.00078 -3.14101 -3.13786 0.00286 0.00077 3.14149 2.08489 -0.00343 -2.09187 -1.05519 3.13968 1.05124</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="96">-0.00044 0.00017 -0.00003 0.00048 -0.00004 -0.00020 0.00023 0.00026 0.00059 -0.00010 0.00079 0.00049 -0.00016 -0.00010 0.00025 0.00021 0.00014 0.00042 0.00017 0.00005 0.00018 0.00018 0.00008 -0.00026 -0.00009 -0.00004 0.00013 -0.00019 -0.00015 0.00035 0.00034 0.00030 -0.00064 0.00000 0.00006 -0.00006 0.00001 -0.00003 0.00002 0.00034 -0.00021 -0.00013 -0.00007 0.00005 0.00001 0.00010 0.00045 -0.00055 -0.00007 0.00010 -0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00003 0.00004 0.00004 -0.00004 0.00001 -0.00005 0.00000 0.00003 0.00006 -0.00011 -0.00008 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00004 0.00003 0.00001 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00004 0.00003 -0.00001 0.00000 -0.00001 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="96">-0.00285 -0.00111 0.00031 0.00139 -0.00014 0.00150 0.00106 0.00112 0.00090 -0.00013 0.00143 0.00044 -0.00026 -0.00017 0.00027 0.00028 0.00021 0.00039 0.00029 0.00029 0.00026 -0.00056 0.00072 -0.00015 0.00055 0.00057 0.00016 -0.00001 -0.00104 0.00105 0.00149 0.00043 -0.00191 0.00007 0.00063 -0.00069 0.00021 -0.00022 0.00001 0.00107 -0.00046 -0.00061 -0.00029 0.00036 -0.00007 -0.00005 0.00169 -0.00133 0.00054 0.00052 0.00071 -0.00078 -0.00045 -0.00061 0.00259 0.00209 0.00399 0.00349 -0.00137 0.00081 -0.00279 -0.00062 0.00243 0.00325 -0.00533 -0.00451 -0.00057 0.00053 -0.00011 0.00099 0.00023 -0.00034 -0.00025 -0.00082 -0.00014 0.00080 -0.00122 -0.00029 -0.00021 -0.00111 0.00038 -0.00052 0.00147 0.00053 0.00068 -0.00027 -0.00080 0.00010 0.00000 0.00090 0.00093 0.00122 0.00121 -0.00121 -0.00091 -0.00092</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="96">-0.00110 0.00031 -0.00020 0.00038 -0.00005 -0.00204 -0.00059 -0.00059 0.00063 -0.00031 0.00062 0.00055 -0.00024 -0.00041 0.00029 0.00042 0.00018 0.00079 0.00025 0.00001 0.00028 0.00124 0.00032 -0.00156 -0.00066 -0.00034 0.00125 -0.00113 0.00007 0.00106 0.00047 0.00107 -0.00154 -0.00014 0.00016 -0.00002 -0.00016 -0.00001 0.00017 0.00086 -0.00079 -0.00006 -0.00041 0.00018 0.00023 0.00058 0.00091 -0.00149 -0.00093 0.00071 -0.00069 0.00042 0.00018 0.00036 -0.00002 0.00053 0.00008 0.00063 -0.00044 -0.00085 -0.00054 -0.00095 0.00295 0.00466 -0.00713 -0.00542 -0.00004 0.00012 -0.00055 -0.00039 -0.00068 -0.00016 -0.00015 0.00037 0.00074 0.00074 0.00058 0.00058 0.00049 0.00039 -0.00005 -0.00016 0.00144 0.00143 -0.00022 -0.00023 -0.00196 -0.00186 -0.00029 -0.00019 0.00028 -0.00013 -0.00061 0.00068 0.00027 -0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="96">-0.00395 -0.00080 0.00011 0.00176 -0.00019 -0.00054 0.00046 0.00054 0.00153 -0.00044 0.00205 0.00099 -0.00051 -0.00058 0.00057 0.00069 0.00040 0.00118 0.00054 0.00029 0.00054 0.00067 0.00103 -0.00171 -0.00052 -0.00018 0.00100 -0.00114 -0.00097 0.00211 0.00195 0.00150 -0.00345 -0.00008 0.00078 -0.00070 0.00005 -0.00024 0.00019 0.00193 -0.00125 -0.00067 -0.00070 0.00053 0.00017 0.00043 0.00249 -0.00292 -0.00039 0.00123 0.00002 -0.00036 -0.00027 -0.00025 0.00257 0.00262 0.00407 0.00412 -0.00181 -0.00004 -0.00333 -0.00157 0.00538 0.00791 -0.01247 -0.00994 -0.00061 0.00065 -0.00065 0.00060 -0.00045 -0.00050 -0.00041 -0.00045 0.00060 0.00154 -0.00064 0.00030 0.00027 -0.00072 0.00032 -0.00068 0.00291 0.00196 0.00046 -0.00049 -0.00276 -0.00176 -0.00029 0.00071 0.00120 0.00110 0.00060 -0.00053 -0.00064 -0.00113</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="96">3.48524 2.39554 2.68381 2.63603 1.93681 2.63788 1.91876 1.91869 2.68067 2.69057 2.64708 2.65474 2.06312 2.69128 2.69216 2.06787 2.07178 2.88996 2.08984 2.07759 2.08981 2.23991 2.00039 2.04288 2.10477 2.11461 2.06375 2.09065 2.16291 2.02962 2.07223 2.05096 2.15999 2.11467 2.05669 2.11182 2.10586 2.11530 2.06202 2.08053 2.09312 2.10953 2.11953 2.07699 2.08666 2.16110 2.14007 1.98202 1.94372 1.89350 1.94408 1.89809 1.88521 1.89832 3.13848 -0.00385 -0.00114 3.13972 0.00083 -3.14053 3.14040 -0.00096 3.13823 -0.00388 0.00784 -3.13427 -0.00007 3.14136 -3.14098 0.00045 -3.14117 0.00081 -0.00029 -3.14150 3.14128 -0.00071 -0.00015 3.14104 -0.00017 3.14130 3.14103 -0.00069 3.14077 -0.00041 -0.00032 -3.14151 -3.14062 0.00111 0.00048 -3.14098 2.08610 -0.00233 -2.09126 -1.05572 3.13904 1.05010</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">0.000788 0.000203 0.007893 0.002412</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">-9.907797e-06</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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 10 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">6 11 5 11 16 8 20 21 6 7 9 10 13 9 10 14 15 12 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.8464 1.2681 1.4202 1.394 1.025 1.3962 1.0151 1.015 1.4177 1.424 1.3997 1.4043 1.092 1.4245 1.4243 1.0939 1.0961 1.5287 1.1056 1.0993 1.1056</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =   -0.0004|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0005|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =    0.0006|-DE/DX =   -0.0001|-DE/DX =    0.0008|-DE/DX =    0.0005|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0002</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">5 5 11 8 8 20 3 3 6 1 1 5 5 5 10 4 4 9 6 6 8 7 7 8 2 2 3 11 11 11 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">3 3 3 4 4 4 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">11 16 16 20 21 21 6 7 7 5 9 9 10 13 13 9 10 10 8 14 14 8 15 15 3 12 12 17 18 19 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="33">128.2988 114.5548 117.1464 120.6244 121.1688 118.1866 119.8508 123.9815 116.1677 118.6183 117.4257 123.956 121.1665 117.7945 121.039 120.654 121.2113 118.1344 119.0954 119.9988 120.9057 121.48 118.9724 119.5476 123.7972 122.474 113.7288 111.3892 108.4192 111.3866 108.773 108.0299 108.7802</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =   -0.0006|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =   -0.0005|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">11 11 16 16 5 5 16 16 20 20 21 21 3 3 7 7 3 3 6 6 1 1 5 5 5 5 13 13 4 4 10 10 4 4 9 9 2 2 2 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">5 5 5 5 11 11 11 11 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">6 7 6 7 2 12 2 12 9 10 9 10 1 9 1 9 10 13 10 13 8 14 8 14 8 15 8 15 6 14 6 14 7 15 7 15 17 18 19 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">179.6741 -0.371 -0.2984 179.6565 0.1509 -179.9369 180.1228 0.0349 179.4988 -0.6756 1.1635 -179.0108 0.031 179.9495 -179.9274 -0.0088 -179.9497 0.0747 0.0067 -179.9689 179.948 -0.1291 0.0286 179.9514 -0.0253 180.0244 179.9496 -0.0007 179.7862 -0.1359 -0.0447 -179.9668 -179.7859 0.1641 0.044 -180.006 119.4555 -0.1963 -119.8552 -60.4579 179.8903</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-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 =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.3184"
                                 y3="2.8355"
                                 z3="0.108321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.539372"
                                 y3="-1.538776"
                                 z3="0.285388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.611372"
                                 y3="0.536809"
                                 z3="-0.104352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.894673"
                                 y3="-0.818594"
                                 z3="-0.114464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.229495"
                                 y3="0.170707"
                                 z3="-0.072732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.763792"
                                 y3="1.16533"
                                 z3="0.015292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.190868"
                                 y3="-1.176506"
                                 z3="-0.137022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.521239"
                                 y3="-0.487882"
                                 z3="-0.035505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.122032"
                                 y3="0.86145"
                                 z3="0.033281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.539413"
                                 y3="-1.502925"
                                 z3="-0.115016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.691694"
                                 y3="-0.34747"
                                 z3="0.097317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.036153"
                                 y3="0.324748"
                                 z3="0.047224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.561682"
                                 y3="-1.975385"
                                 z3="-0.196282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.860086"
                                 y3="1.659904"
                                 z3="0.087904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.838425"
                                 y3="-2.548344"
                                 z3="-0.172361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.812892"
                                 y3="1.527723"
                                 z3="-0.254971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.155295"
                                 y3="1.088628"
                                 z3="0.827026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.830578"
                                 y3="-0.42393"
                                 z3="0.209777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.236911"
                                 y3="0.795188"
                                 z3="-0.924413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.142454"
                                 y3="-1.759064"
                                 z3="0.158672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.540662"
                                 y3="-0.134712"
                                 z3="0.253216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                        </bondArray>
                        <formula concise="C8H9ClN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">175.55139999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9ClN2O/c1-5(12)11-8-3-2-6(10)4-7(8)9/h2-4,11H,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,7,9,11,8,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21ClO1NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3;s1s5;s5;s4;s6s8;s7s8;s2s3;s11;s7;s9;s10;s3;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2195191 0.5485288 0.3805306</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="98">-0.03800 -0.03656 0.00567 0.01352 0.05718 0.06775 0.10426 0.10875 0.11288 0.12286 0.13757 0.15445 0.15845 0.16866 0.18065 0.18737 0.19967 0.21303 0.24030 0.24913 0.25347 0.26269 0.26690 0.28338 0.29524 0.30545 0.30654 0.33220 0.34290 0.35640 0.36037 0.36550 0.37949 0.38401 0.39580 0.41067 0.41831 0.42135 0.43437 0.44127 0.45927 0.48459 0.50817 0.52087 0.53067 0.54009 0.55808 0.58182 0.60373 0.62801 0.64223 0.65651 0.67992 0.69172 0.69956 0.70878 0.75310 0.76312 0.78285 0.80170 0.84881 0.87515 0.90795 0.91734 0.94324 0.95733 0.97936 1.00254 1.00978 1.05322 1.05694 1.07163 1.07928 1.14735 1.18897 1.24409 1.25153 1.30180 1.39063 1.42532 1.50320 1.66500 5.86627 5.89785 5.91949 8.87739 22.26865 22.41964 22.54150 22.58625 22.62155 22.65576 22.71073 22.79273 31.48229 31.51408 41.54537 217.79631</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="146">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="146">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="146">0.74381 1.22406 0.97434 1.00980 1.08469 0.92995 1.80193 1.78462 1.80254 0.22701 0.22822 0.22762 0.91664 0.69896 0.91800 0.92493 0.56346 0.96858 1.13242 0.85928 0.96985 0.83727 1.32837 1.07061 1.02159 0.42993 0.20668 0.37290 1.15915 0.83114 0.82116 0.74996 0.95663 0.99682 1.16386 0.12582 0.17286 0.48589 1.15918 0.83119 0.82666 0.78378 0.94569 0.97701 1.19943 0.19102 0.16972 0.55700 1.17429 0.81409 0.75747 0.26045 0.81269 0.93317 0.85627 -0.12523 -0.28285 0.19286 1.17432 0.81388 0.74051 0.69804 0.95689 0.78088 0.87222 0.15619 -0.07452 0.26805 1.17434 0.81405 0.75343 0.53550 0.95257 0.92226 0.75679 0.05579 0.09301 0.23121 1.17441 0.81410 0.76862 0.31903 0.83727 0.94002 0.79065 -0.07466 -0.20537 0.18841 1.17425 0.81411 0.74262 0.51311 0.90960 0.91918 0.83189 0.13564 0.12231 0.25135 1.17429 0.81411 0.74496 0.53845 0.91820 0.92436 0.80754 0.11035 0.13307 0.26411 1.17451 0.81416 0.79450 0.21562 0.89680 0.86263 0.74401 0.06141 0.05749 0.14986 1.17415 0.81429 0.72515 0.71873 0.88860 0.93708 0.93102 0.17465 0.24485 0.21026 0.50108 0.19429 0.51415 0.23479 0.51755 0.25129 0.49206 0.20118 0.50788 0.24888 0.50401 0.23386 0.50769 0.25074 0.50470 0.20551 0.50545 0.20848</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6667 1.4385 0.4356</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2443</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-57.1523 -77.3336 -81.1527</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.5462 6.9005 -0.0262</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.7273 -5.4541 -9.2732 -11.5462 6.9005 -0.0262</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">34.6213 -67.3157 -1.3541 20.5768 -4.3117 20.0895 -11.5631 -16.8996 -3.1175 -5.9309</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1990.4216 -1043.9826 -98.0510 -71.1250 135.1692 -49.8135 -7.4072 27.0160 -13.0471 -554.1270 -450.2740 -200.9315 -15.4469 18.0606 6.8590</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="0.214519"
                                 y3="2.88621"
                                 z3="0.013463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.676773"
                                 y3="-1.626285"
                                 z3="-0.012472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.62727"
                                 y3="0.475166"
                                 z3="0.005209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.929464"
                                 y3="-0.795716"
                                 z3="-0.011653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.254824"
                                 y3="0.110174"
                                 z3="0.001301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.743178"
                                 y3="1.117135"
                                 z3="0.003996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.210869"
                                 y3="-1.235537"
                                 z3="-0.004413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.565576"
                                 y3="-0.4972"
                                 z3="-0.004587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.118127"
                                 y3="0.855156"
                                 z3="0.001555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.584088"
                                 y3="-1.529374"
                                 z3="-0.007011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.743373"
                                 y3="-0.359984"
                                 z3="-0.002761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.074341"
                                 y3="0.391897"
                                 z3="0.003408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.535519"
                                 y3="-2.032664"
                                 z3="-0.007121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.832711"
                                 y3="1.683397"
                                 z3="0.003081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.90263"
                                 y3="-2.578186"
                                 z3="-0.011826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.799293"
                                 y3="1.485597"
                                 z3="0.014752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.17613"
                                 y3="1.02411"
                                 z3="0.904691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.88974"
                                 y3="-0.345272"
                                 z3="-0.005552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.173571"
                                 y3="1.043214"
                                 z3="-0.884446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.247872"
                                 y3="-1.7596"
                                 z3="-0.008387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.628401"
                                 y3="-0.059838"
                                 z3="0.005072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                        </bondArray>
                        <formula concise="C8H9ClN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">175.55139999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9ClN2O/c1-5(12)11-8-3-2-6(10)4-7(8)9/h2-4,11H,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,7,9,11,8,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21ClO1NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3;s1s5;s5;s4;s6s8;s7s8;s2s3;s11;s7;s9;s10;s3;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 5.359372 0.000000 3.034039 2.349014 0.000000 5.230489 6.658244 5.700238 0.000000 2.815458 2.980155 1.420156 4.281246 0.000000 1.846401 4.384369 2.455840 3.716404 1.417739 0.000000 4.121788 2.913971 2.511046 3.744522 1.424023 2.412155 0.000000 4.120104 5.362567 4.304132 1.396191 2.885064 2.434602 2.467749 0.000000 2.783711 5.398965 3.764626 2.450815 2.487146 1.399687 2.829960 1.424471 0.000000 4.623151 4.261967 3.785651 2.457450 2.463693 2.776916 1.404307 1.424327 2.443616 0.000000 4.391715 1.268089 1.393995 6.687054 2.532576 3.786550 3.081256 5.310722 5.011064 4.482679 0.000000 4.961454 2.454894 2.448488 8.091449 3.829894 4.871803 4.583844 6.699183 6.209773 5.975719 1.528672 0.000000 4.975772 2.179482 2.735193 4.633156 2.161161 3.399474 1.092023 3.460411 3.921916 2.178540 2.769927 4.289740 0.000000 2.881283 6.427182 4.620743 2.710920 3.465243 2.164902 3.923556 2.196913 1.093899 3.446892 5.938700 7.026759 5.015396 0.000000 5.719265 4.677291 4.667274 2.699121 3.447037 3.872981 2.159819 2.184045 3.440125 1.096129 5.148383 6.674265 2.498438 4.361923 0.000000 2.452990 3.233346 1.025015 6.166339 2.068177 2.569055 3.383148 4.794157 3.967848 4.531864 2.073104 2.524312 3.738417 4.636241 5.497207 0.000000 4.851753 3.180229 2.758096 8.357757 4.126504 5.001950 5.017792 6.970780 6.360965 6.366443 2.189059 1.105607 4.840384 7.097283 7.125158 2.579596 0.000000 6.041217 2.557003 3.364066 8.830702 4.657245 5.819665 5.177720 7.456864 7.109943 6.581227 2.146420 1.099260 4.669747 7.984474 7.149982 3.592124 1.792481 0.000000 4.843368 3.182290 2.756413 8.354795 4.124523 4.996921 5.019012 6.968725 6.356558 6.367004 2.189018 1.105597 4.844187 7.091229 7.127147 2.577102 1.789241 1.792553 0.000000 6.152395 6.925929 6.285830 1.015119 4.875491 4.534163 4.070878 2.103280 3.372367 2.673714 7.129969 8.595831 4.791179 3.722505 2.483999 6.862947 8.918888 9.246420 8.918741 0.000000 5.306752 7.471254 6.278507 1.015041 4.886185 4.059584 4.571318 2.108702 2.671835 3.380462 7.377886 8.714459 5.527953 2.502674 3.711090 6.610879 8.916503 9.522426 8.915306 1.741888 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1787647 0.5343613 0.3685481</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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 4465 NPrTT= 22433 LenC2= 4099 LenP2D= 13951.</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= 146 RedAO= T EigKep= 3.89D-04 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21.</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">-954.040357844043</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-953.988713567665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.051644276378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.222298415657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.233584847991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.275355766782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053057351126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.328296472322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052940705540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.330031807817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001735335496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.330325963075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000294155258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.330385807081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059844005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.330390400393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004593312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.330401086444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010686051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.330401210063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.330401172919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000037144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.330401285899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.330401301605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.330401302115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.330401302130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.330401302132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-954.330401302</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.512267603894e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.753462137528e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.094266751657e+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=59255026.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84292 IEndB=       84292 NGot=   402653184 MDV=   344986347</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   344986347 LenY=   344964590</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=  10731 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">6.55740024e-01 5.65957694e-01 1.71359929e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">17 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014434984 0.044971150 0.002057553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002650669 -0.071004248 0.012037600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002839169 -0.004442557 0.000662720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008274513 0.002244584 0.006904857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015899087 0.000787021 -0.000782912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007342863 -0.028756638 -0.001178717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010874579 -0.011196609 -0.001501791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015031246 -0.006011746 -0.004988252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004237343 -0.003520836 -0.000499625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007537015 0.000256365 0.000338724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005372098 0.065856147 -0.012079620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018430072 0.000357840 0.001086410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003686042 0.006326719 0.000892404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002592725 0.002947425 0.000049268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001919790 -0.004295137 -0.000468800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000745603 0.000603384 0.001417097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001837203 0.004530301 0.002896600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003024826 -0.000825299 -0.000064558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001466744 0.003245167 -0.004442038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001657783 -0.011528641 -0.001836315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007463324 0.009455610 -0.000500605</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071004248</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015244810</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">-954.344033818321</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.344185497543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000151679222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.344132261526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000053236017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.344196192276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063930750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.344198771615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002579339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.344231997762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033226147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.344231895742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000102019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.344232017920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000122178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.344232127197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.344232140226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.344232141208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.344232141246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.344232141242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-954.344232141</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.506466293660e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.731744788540e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.083767372000e+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=59255026.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84292 IEndB=       84292 NGot=   402653184 MDV=   344986347</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   344986347 LenY=   344964590</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=  10731 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="146">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="146">O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="146">-100.713362 -18.734235 -14.040228 -14.015210 -10.005197 -9.969366 -9.960394 -9.956160 -9.915433 -9.906116 -9.905715 -9.902212 -9.192314 -7.017668 -7.004673 -7.004150 -0.947492 -0.865932 -0.847825 -0.797583 -0.753257 -0.693258 -0.673609 -0.651443 -0.583557 -0.559701 -0.528089 -0.500831 -0.473385 -0.471344 -0.428250 -0.405704 -0.401679 -0.396769 -0.384391 -0.371825 -0.367145 -0.351822 -0.341864 -0.332498 -0.317796 -0.310273 -0.283314 -0.280403 -0.236996 -0.224578 -0.201113 -0.168978 -0.042962 -0.042456 -0.029301 0.004845 0.049902 0.066321 0.100037 0.103701 0.105914 0.116696 0.135389 0.153693 0.155282 0.168241 0.172917 0.181653 0.194458 0.212541 0.236426 0.246596 0.252539 0.260623 0.268350 0.276401 0.292427 0.300142 0.304718 0.333500 0.334332 0.349586 0.359711 0.364148 0.368249 0.375894 0.394947 0.397089 0.414878 0.418043 0.427574 0.440218 0.441837 0.472951 0.504172 0.507067 0.509572 0.529266 0.543921 0.581994 0.591828 0.619297 0.631467 0.671290 0.684658 0.691553 0.692146 0.721395 0.763963 0.769978 0.793569 0.822454 0.846166 0.878509 0.899213 0.908477 0.926168 0.950176 0.995678 1.002100 1.017817 1.052288 1.066702 1.070424 1.112151 1.158750 1.222299 1.234502 1.274645 1.305009 1.384100 1.418693 1.484393 1.676311 5.867785 5.905161 5.924670 8.833551 22.262848 22.415252 22.533815 22.581326 22.613017 22.644408 22.698746 22.773459 31.476367 31.505785 41.547193 217.737449</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="146">137.016889 29.117595 22.044660 22.047144 15.958898 15.955679 15.957847 15.956231 15.954206 15.954872 15.954584 15.954960 21.398236 20.479850 20.496580 20.497933 2.441099 2.076953 1.871777 2.331874 2.077405 1.609901 1.863922 1.706644 1.574819 1.640779 1.614280 1.349280 1.565386 1.557670 1.547096 1.082143 1.499040 1.602330 1.550264 1.462427 1.070590 1.324021 2.148117 1.275356 1.555300 1.720859 2.386400 1.837529 1.692107 1.489459 2.389608 1.662715 1.849893 1.542363 2.672641 1.935454 1.293631 1.296139 1.204454 1.272719 1.845120 1.474057 1.387958 1.337961 1.537557 1.237362 1.568858 1.188513 1.687417 1.307975 1.997570 1.609635 1.192456 1.293259 1.273931 1.227799 1.163840 1.675264 1.331961 1.392282 1.317779 1.933429 1.822418 1.482418 2.306104 2.169495 2.363554 1.515670 2.071125 2.296039 2.529799 1.492691 2.362543 2.181345 3.340665 1.780481 1.830169 2.271912 2.836922 2.147829 2.281027 2.623922 2.950882 2.651369 2.566430 2.677941 3.007808 2.548203 2.748425 2.697666 2.611869 2.672137 2.994730 2.876530 3.147876 2.792513 2.909022 2.900479 2.944955 2.886115 2.835432 2.533466 2.809509 3.039911 2.749043 3.170351 2.965343 2.550438 2.812903 3.155631 3.500510 3.121471 3.696306 5.012273 16.518148 16.579122 16.515060 34.872281 57.410411 57.405421 57.408699 57.406225 57.386172 57.394473 57.399299 57.382586 80.072372 80.071163 105.846536 561.962209</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.506466293661D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT697S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T07:00:53.000+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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl O N N C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.029161 -0.228904 -0.463286 -0.640681 0.606787 -0.386457 -0.288969 0.447520 -0.414046 -0.429433 0.229015 -0.818788 0.304633 0.251055 0.231157 0.306765 0.243237 0.262127 0.241566 0.289788 0.286075</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="43">-9.96937 -9.96039 -9.95616 -9.91543 -9.90612 -9.90572 -9.90221 -9.19231 -7.01767 -7.00467 -7.00415 -0.94749 -0.86593 -0.84782 -0.79758 -0.75326 -0.69326 -0.67361 -0.65144 -0.58356 -0.55970 -0.52809 -0.50083 -0.47338 -0.47134 -0.42825 -0.40570 -0.40168 -0.39677 -0.38439 -0.37182 -0.36714 -0.35182 -0.34186 -0.33250 -0.31780 -0.31027 -0.28331 -0.28040 -0.23700 -0.22458 -0.20111 -0.16898</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="98">-0.04296 -0.04246 -0.02930 0.00484 0.04990 0.06632 0.10004 0.10370 0.10591 0.11670 0.13539 0.15369 0.15528 0.16824 0.17292 0.18165 0.19446 0.21254 0.23643 0.24660 0.25254 0.26062 0.26835 0.27640 0.29243 0.30014 0.30472 0.33350 0.33433 0.34959 0.35971 0.36415 0.36825 0.37589 0.39495 0.39709 0.41488 0.41804 0.42757 0.44022 0.44184 0.47295 0.50417 0.50707 0.50957 0.52927 0.54392 0.58199 0.59183 0.61930 0.63147 0.67129 0.68466 0.69155 0.69215 0.72139 0.76396 0.76998 0.79357 0.82245 0.84617 0.87851 0.89921 0.90848 0.92617 0.95018 0.99568 1.00210 1.01782 1.05229 1.06670 1.07042 1.11215 1.15875 1.22230 1.23450 1.27465 1.30501 1.38410 1.41869 1.48439 1.67631 5.86779 5.90516 5.92467 8.83355 22.26285 22.41525 22.53382 22.58133 22.61302 22.64441 22.69875 22.77346 31.47637 31.50578 41.54719 217.73745</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="146">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="146">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="146">-100.71336 -18.73423 -14.04023 -14.01521 -10.00520 -9.96937 -9.96039 -9.95616 -9.91543 -9.90612 -9.90572 -9.90221 -9.19231 -7.01767 -7.00467 -7.00415 -0.94749 -0.86593 -0.84782 -0.79758 -0.75326 -0.69326 -0.67361 -0.65144 -0.58356 -0.55970 -0.52809 -0.50083 -0.47338 -0.47134 -0.42825 -0.40570 -0.40168 -0.39677 -0.38439 -0.37182 -0.36714 -0.35182 -0.34186 -0.33250 -0.31780 -0.31027 -0.28331 -0.28040 -0.23700 -0.22458 -0.20111 -0.16898 -0.04296 -0.04246 -0.02930 0.00484 0.04990 0.06632 0.10004 0.10370 0.10591 0.11670 0.13539 0.15369 0.15528 0.16824 0.17292 0.18165 0.19446 0.21254 0.23643 0.24660 0.25254 0.26062 0.26835 0.27640 0.29243 0.30014 0.30472 0.33350 0.33433 0.34959 0.35971 0.36415 0.36825 0.37589 0.39495 0.39709 0.41488 0.41804 0.42757 0.44022 0.44184 0.47295 0.50417 0.50707 0.50957 0.52927 0.54392 0.58199 0.59183 0.61930 0.63147 0.67129 0.68466 0.69155 0.69215 0.72139 0.76396 0.76998 0.79357 0.82245 0.84617 0.87851 0.89921 0.90848 0.92617 0.95018 0.99568 1.00210 1.01782 1.05229 1.06670 1.07042 1.11215 1.15875 1.22230 1.23450 1.27465 1.30501 1.38410 1.41869 1.48439 1.67631 5.86779 5.90516 5.92467 8.83355 22.26285 22.41525 22.53382 22.58133 22.61302 22.64441 22.69875 22.77346 31.47637 31.50578 41.54719 217.73745</array>
                        <matrix cols="146"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="146">0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00128 -0.00012 0.00000 0.00056 0.00566 0.00050 0.02382 0.02025 0.00035 0.01281 -0.00624 -0.00215 -0.00794 -0.00108 0.00228 -0.00704 0.00105 -0.00135 -0.00003 -0.00220 0.00431 -0.00467 0.00089 0.00002 0.00085 -0.00074 0.00001 -0.00078 0.00000 0.00059 0.00000 0.00000 0.00000 -0.00022 0.00000 0.00004 -0.00002 -0.01034 0.00002 -0.00096 -0.00273 -0.00037 -0.00212 -0.00012 0.00326 -0.00204 0.00017 0.00469 -0.00080 -0.00136 0.00003 -0.00268 -0.00502 0.00198 0.00078 -0.00001 -0.00487 -0.00005 -0.00136 0.00189 -0.00116 0.00000 -0.00026 0.00143 -0.00272 -0.00017 0.00003 -0.00069 -0.00341 0.00332 -0.00003 -0.00739 -0.00222 -0.00219 -0.00061 -0.00477 0.00216 -0.00320 0.00019 0.00005 -0.00647 0.01043 -0.00004 0.00347 -0.00320 -0.00170 -0.00179 0.00094 0.00008 0.00003 0.00020 0.00223 -0.00007 -0.00170 -0.00378 0.00306 0.00622 0.00051 0.00946 -0.00654 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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="146">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="146">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="146">0.74383 1.22402 0.97467 1.01015 1.08504 0.93627 1.80099 1.78377 1.80277 0.22741 0.22892 0.22793 0.90059 0.67992 0.91699 0.93589 0.61890 0.98953 1.13251 0.85921 0.97241 0.86253 1.32766 1.03174 1.01961 0.44946 0.22081 0.39276 1.15913 0.83114 0.82325 0.73886 0.96199 0.99926 1.16418 0.10450 0.16007 0.48337 1.15901 0.83144 0.80937 0.75560 0.94666 0.97976 1.23179 0.19297 0.22573 0.57168 1.17429 0.81413 0.75760 0.26728 0.81520 0.92748 0.85682 -0.12547 -0.30542 0.20192 1.17447 0.81388 0.73793 0.74627 0.94194 0.72698 0.86649 0.12749 -0.06827 0.26798 1.17437 0.81407 0.75365 0.54348 0.94528 0.91726 0.75719 0.06251 0.10348 0.23330 1.17442 0.81414 0.76805 0.30752 0.83672 0.93599 0.78809 -0.07748 -0.28880 0.18526 1.17427 0.81415 0.74212 0.52837 0.90411 0.91338 0.83274 0.17661 0.12377 0.25738 1.17431 0.81414 0.74354 0.55135 0.90901 0.91739 0.80986 0.13463 0.11920 0.27048 1.17457 0.81420 0.79255 0.24670 0.88170 0.85552 0.73368 0.08064 0.04642 0.16565 1.17419 0.81430 0.72490 0.72461 0.88421 0.92957 0.92525 0.17959 0.23700 0.20475 0.50329 0.18498 0.51101 0.24089 0.51425 0.26294 0.48975 0.19784 0.50534 0.25727 0.50520 0.22936 0.50538 0.25734 0.49488 0.19440 0.49538 0.19616</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl O N N C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.087590 -0.268686 -0.425754 -0.704010 0.616162 -0.335157 -0.304588 0.556093 -0.466882 -0.443911 0.208374 -0.798366 0.311729 0.248094 0.222803 0.312411 0.237388 0.265438 0.237281 0.310713 0.308457</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">1.20744809e+00 5.48683232e-01 2.35628934e-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">3.0690 1.3946 0.0599</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3716</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-54.3612 -78.8471 -81.6302</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.4379 0.0626 -0.0238</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.2516 -7.2342 -10.0174 -13.4379 0.0626 -0.0238</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">76.1145 -67.5685 -0.0019 27.8832 -1.7566 0.9292 -9.8660 -16.5981 -0.0299 0.0748</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1941.4738 -1091.1839 -91.9103 -92.7661 3.4661 -50.0100 -2.4836 0.9369 -2.6915 -570.9376 -463.0673 -207.4737 -1.1835 -0.1534 10.5154</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">-954.3442321</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.11E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.867E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.8261517,-5.3784746,-7.447677,-9.9907687,0.0465196,-0.0176872</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H9Cl1N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.2074481 0.5486832 0.0235629</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="0.21451948"
                        y3="2.88621019"
                        z3="0.01346295">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000144338 -0.000422417 -0.000023012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000150143 -0.000157702 -0.000079179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000536464 0.000400711 -0.000030429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000278733 0.000045316 0.000304313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000187543 -0.000815894 0.000028918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000791734 0.001939121 0.000123348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000848713 0.000114621 -0.000026701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000464924 0.000309733 -0.000175351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000424618 -0.001039471 -0.000014664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000263804 -0.000252336 -0.000040962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000269232 -0.000638706 0.000199074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000170827 0.000227064 -0.000057623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000149747 0.000080003 0.000016704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000114412 0.000181447 0.000003872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000056551 -0.000132341 0.000002012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000164268 -0.000069715 -0.000079051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000025707 0.000108839 0.000143642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000073253 0.000016161 0.000003726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002204 0.000126984 -0.000134604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000035840 -0.000264740 -0.000054406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000116554 0.000243323 -0.000109626</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.67677344"
                        y3="-1.62628537"
                        z3="-0.01247229"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.62727042"
                        y3="0.47516563"
                        z3="0.00520946"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.92946359"
                        y3="-0.79571573"
                        z3="-0.01165305"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.25482378"
                        y3="0.11017432"
                        z3="0.00130099"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.74317812"
                        y3="1.11713505"
                        z3="0.0039955"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.2108689"
                        y3="-1.23553737"
                        z3="-0.00441251"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.56557607"
                        y3="-0.49720029"
                        z3="-0.0045874"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.1181274"
                        y3="0.85515636"
                        z3="0.0015546"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.58408808"
                        y3="-1.52937407"
                        z3="-0.00701131"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.74337267"
                        y3="-0.35998374"
                        z3="-0.00276121"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.07434126"
                        y3="0.39189657"
                        z3="0.00340768"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.53551918"
                        y3="-2.03266394"
                        z3="-0.00712054"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.83271118"
                        y3="1.68339748"
                        z3="0.00308107"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.90263039"
                        y3="-2.57818643"
                        z3="-0.01182575"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.79929336"
                        y3="1.48559723"
                        z3="0.01475236"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.17613027"
                        y3="1.02410968"
                        z3="0.90469143"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.88974024"
                        y3="-0.34527223"
                        z3="-0.00555154"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.17357114"
                        y3="1.04321386"
                        z3="-0.88444595"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.24787154"
                        y3="-1.75960014"
                        z3="-0.00838655"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.628401"
                        y3="-0.05983808"
                        z3="0.00507205"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">175.55139999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H9ClN2O/c1-5(12)11-8-3-2-6(10)4-7(8)9/h2-4,11H,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,7,9,11,8,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21ClO1NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3;s1s5;s5;s4;s6s8;s7s8;s2s3;s11;s7;s9;s10;s3;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259252</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-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">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H9ClN2O)]</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="0.21452"
                        y3="2.88621"
                        z3="0.01346"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.67677"
                        y3="-1.62629"
                        z3="-0.01247"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.62727"
                        y3="0.47517"
                        z3="0.00521"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.92946"
                        y3="-0.79572"
                        z3="-0.01165"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.25482"
                        y3="0.11017"
                        z3="0.0013"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.74318"
                        y3="1.11713"
                        z3="0.0040"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.21087"
                        y3="-1.23554"
                        z3="-0.00441"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.56558"
                        y3="-0.4972"
                        z3="-0.00459"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.11813"
                        y3="0.85516"
                        z3="0.00156"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.58409"
                        y3="-1.52937"
                        z3="-0.00701"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.74337"
                        y3="-0.35998"
                        z3="-0.00276"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.07434"
                        y3="0.3919"
                        z3="0.00341"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.53552"
                        y3="-2.03266"
                        z3="-0.00712"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.83271"
                        y3="1.6834"
                        z3="0.00308"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.90263"
                        y3="-2.57819"
                        z3="-0.01183"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.79929"
                        y3="1.4856"
                        z3="0.01475"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.17613"
                        y3="1.02411"
                        z3="0.90469"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.88974"
                        y3="-0.34527"
                        z3="-0.00555"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.17357"
                        y3="1.04321"
                        z3="-0.88445"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.24787"
                        y3="-1.7596"
                        z3="-0.00839"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.6284"
                        y3="-0.05984"
                        z3="0.00507"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
               </bondArray>
               <formula concise="C8H9ClN2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">175.55139999999994</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/C8H9ClN2O/c1-5(12)11-8-3-2-6(10)4-7(8)9/h2-4,11H,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,7,9,11,8,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21ClO1NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3;s1s5;s5;s4;s6s8;s7s8;s2s3;s11;s7;s9;s10;s3;s12;s12;s12;s4;s4;/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-15670.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=000259252-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000259252</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">35 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">34.9688527 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">3 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">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">0.001932 0.000386 0.016488 0.004959</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">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.287526e-05</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">742.9865960891</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">48</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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="0.214519"
                                 y3="2.88621"
                                 z3="0.013463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.676773"
                                 y3="-1.626285"
                                 z3="-0.012472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.62727"
                                 y3="0.475166"
                                 z3="0.005209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.929464"
                                 y3="-0.795716"
                                 z3="-0.011653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.254824"
                                 y3="0.110174"
                                 z3="0.001301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.743178"
                                 y3="1.117135"
                                 z3="0.003996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.210869"
                                 y3="-1.235537"
                                 z3="-0.004413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.565576"
                                 y3="-0.4972"
                                 z3="-0.004587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.118127"
                                 y3="0.855156"
                                 z3="0.001555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.584088"
                                 y3="-1.529374"
                                 z3="-0.007011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.743373"
                                 y3="-0.359984"
                                 z3="-0.002761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.074341"
                                 y3="0.391897"
                                 z3="0.003408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.535519"
                                 y3="-2.032664"
                                 z3="-0.007121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.832711"
                                 y3="1.683397"
                                 z3="0.003081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.90263"
                                 y3="-2.578186"
                                 z3="-0.011826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.799293"
                                 y3="1.485597"
                                 z3="0.014752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.17613"
                                 y3="1.02411"
                                 z3="0.904691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.88974"
                                 y3="-0.345272"
                                 z3="-0.005552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.173571"
                                 y3="1.043214"
                                 z3="-0.884446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.247872"
                                 y3="-1.7596"
                                 z3="-0.008387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.628401"
                                 y3="-0.059838"
                                 z3="0.005072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                        </bondArray>
                        <formula concise="C8H9ClN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">175.55139999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9ClN2O/c1-5(12)11-8-3-2-6(10)4-7(8)9/h2-4,11H,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,7,9,11,8,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21ClO1NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3;s1s5;s5;s4;s6s8;s7s8;s2s3;s11;s7;s9;s10;s3;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 5.359371 0.000000 3.034038 2.349014 0.000000 5.230490 6.658244 5.700238 0.000000 2.815459 2.980154 1.420156 4.281246 0.000000 1.846401 4.384369 2.455840 3.716404 1.417740 0.000000 4.121787 2.913971 2.511046 3.744522 1.424023 2.412154 0.000000 4.120104 5.362566 4.304132 1.396192 2.885064 2.434602 2.467749 0.000000 2.783711 5.398964 3.764625 2.450815 2.487146 1.399687 2.829959 1.424470 0.000000 4.623150 4.261966 3.785651 2.457451 2.463693 2.776916 1.404307 1.424327 2.443615 0.000000 4.391715 1.268088 1.393996 6.687054 2.532576 3.786550 3.081256 5.310722 5.011064 4.482679 0.000000 4.961453 2.454895 2.448488 8.091449 3.829893 4.871803 4.583844 6.699183 6.209772 5.975718 1.528672 0.000000 4.975772 2.179482 2.735194 4.633156 2.161161 3.399474 1.092023 3.460411 3.921915 2.178540 2.769927 4.289740 0.000000 2.881284 6.427181 4.620742 2.710920 3.465243 2.164902 3.923555 2.196912 1.093899 3.446891 5.938700 7.026759 5.015395 0.000000 5.719264 4.677291 4.667274 2.699121 3.447036 3.872980 2.159819 2.184045 3.440124 1.096129 5.148383 6.674265 2.498437 4.361922 0.000000 2.452989 3.233345 1.025014 6.166340 2.068176 2.569054 3.383148 4.794157 3.967847 4.531864 2.073105 2.524312 3.738417 4.636240 5.497206 0.000000 4.851753 3.180228 2.758096 8.357757 4.126504 5.001949 5.017792 6.970780 6.360965 6.366443 2.189059 1.105606 4.840384 7.097282 7.125157 2.579596 0.000000 6.041217 2.557003 3.364067 8.830702 4.657244 5.819664 5.177720 7.456864 7.109942 6.581227 2.146419 1.099261 4.669747 7.984474 7.149981 3.592124 1.792481 0.000000 4.843367 3.182290 2.756413 8.354795 4.124523 4.996920 5.019012 6.968725 6.356558 6.367004 2.189018 1.105597 4.844187 7.091229 7.127147 2.577102 1.789241 1.792553 0.000000 6.152395 6.925929 6.285830 1.015119 4.875492 4.534163 4.070878 2.103280 3.372367 2.673715 7.129969 8.595831 4.791179 3.722505 2.484000 6.862947 8.918888 9.246420 8.918741 0.000000 5.306753 7.471254 6.278507 1.015041 4.886185 4.059584 4.571318 2.108702 2.671835 3.380462 7.377886 8.714458 5.527953 2.502674 3.711090 6.610878 8.916503 9.522426 8.915306 1.741888 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H9ClN2O</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="0.162705"
                                 y3="2.627997"
                                 z3="-0.000469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.589506"
                                 y3="-1.970717"
                                 z3="-0.004454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.604638"
                                 y3="0.161851"
                                 z3="0.002854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.988304"
                                 y3="-0.938906"
                                 z3="-0.004593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.22169"
                                 y3="-0.161096"
                                 z3="0.001537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.745114"
                                 y3="0.875857"
                                 z3="-0.000487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.28486"
                                 y3="-1.491978"
                                 z3="0.003042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.615936"
                                 y3="-0.682126"
                                 z3="0.000232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.127419"
                                 y3="0.655957"
                                 z3="-0.000871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.666408"
                                 y3="-1.743774"
                                 z3="0.002666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.694728"
                                 y3="-0.707005"
                                 z3="-0.001348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.048026"
                                 y3="0.003923"
                                 z3="0.000244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.436851"
                                 y3="-2.311518"
                                 z3="0.004092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.816392"
                                 y3="1.505619"
                                 z3="-0.00328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.016813"
                                 y3="-2.782386"
                                 z3="0.003455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.807424"
                                 y3="1.166597"
                                 z3="0.007066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.169662"
                                 y3="0.637387"
                                 z3="0.898182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.840542"
                                 y3="-0.757826"
                                 z3="-0.005305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.166496"
                                 y3="0.647308"
                                 z3="-0.891029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.335978"
                                 y3="-1.892593"
                                 z3="0.003837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.664445"
                                 y3="-0.181962"
                                 z3="0.008668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                        </bondArray>
                        <formula concise="C8H9ClN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">175.55139999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9ClN2O/c1-5(12)11-8-3-2-6(10)4-7(8)9/h2-4,11H,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,7,9,11,8,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21ClO1NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3;s1s5;s5;s4;s6s8;s7s8;s2s3;s11;s7;s9;s10;s3;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1787649 0.5343613 0.3685481</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= 4465 NPrTT= 22433 LenC2= 4099 LenP2D= 13951.</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= 146 RedAO= T EigKep= 3.89D-04 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21.</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">-954.062745829341</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-953.308943392579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.753802436762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-953.971115799339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.662172406760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.281090512966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.309974713628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.328849214343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047758701377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.338090933661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009241719318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.343667041963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005576108302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.344089467894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000422425931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.344157405601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067937707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.344167458786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010053184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.344169912789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002454003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.344212978945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043066156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.344212947613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000031332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.344213038444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.344213111090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.344213126389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.344213127687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.344213127794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.344213127808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-954.344213128</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">9.506467907883e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.731745258020e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.083767658014e+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=59255266.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84532 IEndB=       84532 NGot=   939524096 MDV=   881857019</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   881857019 LenY=   881835262</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=  10731 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=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</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= 939523736 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=59177104.</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= 10731 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 7.13D-15 1.52D-09 XBig12= 4.51D+02 1.59D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 7.13D-15 1.52D-09 XBig12= 1.09D+02 2.59D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 7.13D-15 1.52D-09 XBig12= 6.41D-01 9.90D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 7.13D-15 1.52D-09 XBig12= 3.76D-04 2.58D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">50 vectors produced by pass 4 Test12= 7.13D-15 1.52D-09 XBig12= 6.14D-08 2.73D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 7.13D-15 1.52D-09 XBig12= 5.86D-12 2.73D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.13D-15 1.52D-09 XBig12= 8.87D-16 4.57D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 311 with 66 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 120.31 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">181.954 -6.240 128.659 -0.046 0.002 50.319</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">330.892 -1.233 273.440 -0.176 0.030 73.325</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">PT695.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T07:04:05.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-100.71336 -18.73423 -14.04023 -14.01521 -10.00520 -9.96936 -9.96039 -9.95616 -9.91543 -9.90611 -9.90571 -9.90221 -9.19231 -7.01766 -7.00467 -7.00414 -0.94749 -0.86593 -0.84782 -0.79758 -0.75325 -0.69326 -0.67361 -0.65144 -0.58356 -0.55970 -0.52809 -0.50083 -0.47338 -0.47134 -0.42825 -0.40570 -0.40168 -0.39677 -0.38439 -0.37182 -0.36714 -0.35182 -0.34186 -0.33250 -0.31779 -0.31027 -0.28331 -0.28040 -0.23699 -0.22458 -0.20111 -0.16898</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="98">-0.04296 -0.04245 -0.02930 0.00485 0.04991 0.06632 0.10004 0.10370 0.10592 0.11670 0.13539 0.15370 0.15528 0.16824 0.17292 0.18165 0.19448 0.21255 0.23643 0.24661 0.25255 0.26063 0.26839 0.27641 0.29243 0.30015 0.30474 0.33349 0.33434 0.34959 0.35973 0.36415 0.36825 0.37590 0.39495 0.39708 0.41493 0.41810 0.42756 0.44023 0.44184 0.47296 0.50417 0.50707 0.50957 0.52926 0.54393 0.58199 0.59184 0.61929 0.63147 0.67129 0.68466 0.69155 0.69215 0.72138 0.76398 0.76998 0.79358 0.82246 0.84618 0.87851 0.89922 0.90847 0.92617 0.95018 0.99568 1.00209 1.01781 1.05229 1.06669 1.07043 1.11215 1.15875 1.22230 1.23450 1.27466 1.30503 1.38410 1.41870 1.48439 1.67632 5.86780 5.90517 5.92468 8.83356 22.26285 22.41525 22.53382 22.58133 22.61302 22.64441 22.69875 22.77346 31.47637 31.50578 41.54720 217.73746</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl O N N C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">-0.087578 -0.268712 -0.425821 -0.704016 0.616277 -0.335175 -0.304618 0.556097 -0.466940 -0.443888 0.208440 -0.798380 0.311720 0.248095 0.222798 0.312418 0.237390 0.265443 0.237284 0.310710 0.308456</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">Cl O N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.087578 -0.268712 -0.113403 -0.084850 0.616277 -0.335175 0.007102 0.556097 -0.218845 -0.221090 0.208440 -0.058263</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">1.19008609e+00 5.85439650e-01 2.13320736e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.81954121e+02 -6.24030691e+00 1.28659001e+02 -4.63382919e-02 2.37956848e-03 5.03190633e+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">-91.5943 -9.5753 -5.3693 -3.0311 -0.0029 -0.0026 -0.0013 61.8397 70.0036</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="57">-91.5933 61.8304 70.0005 133.6108 158.6541 188.8539 211.8931 283.6073 319.9466 337.2408 349.7275 369.0628 394.3237 438.5435 451.6371 490.9727 571.5334 590.1036 627.6775 673.5489 677.8882 711.3689 799.4802 826.5561 838.5103 871.0649 935.0421 977.5309 986.2528 1015.1199 1029.4102 1032.6511 1149.2648 1226.9632 1232.5514 1300.4101 1327.0848 1370.6581 1375.8496 1434.6987 1448.5840 1467.6556 1487.9524 1522.7943 1571.7862 1624.6113 1639.3374 1652.9885 2989.1522 3074.3376 3135.3696 3135.8925 3160.6536 3183.6504 3489.3515 3573.5842 3713.2187</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">1.0447 6.5670 3.6955 5.3452 4.4655 4.7070 8.8289 5.4268 4.2836 1.0795 1.3221 3.6135 6.6353 3.0336 4.1875 4.4592 3.4490 3.1132 4.9433 7.2335 1.1995 2.9617 4.5907 1.3670 1.7668 5.8695 6.4223 1.3171 1.8038 2.1298 1.6500 1.5060 1.2817 1.8316 2.0228 1.6213 3.6469 3.5486 1.3857 3.3376 1.2564 1.0468 2.2239 3.2867 5.1422 4.8402 1.3923 3.5402 1.0382 1.0984 1.0908 1.0979 1.0923 1.0945 1.0764 1.0450 1.1041</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0052 0.0148 0.0107 0.0562 0.0662 0.0989 0.2336 0.2572 0.2584 0.0723 0.0953 0.2900 0.6079 0.3437 0.5033 0.6333 0.6638 0.6387 1.1475 1.9335 0.3248 0.8830 1.7288 0.5502 0.7319 2.6239 3.3083 0.7416 1.0337 1.2931 1.0302 0.9462 0.9974 1.6246 1.8105 1.6154 3.7842 3.9279 1.5454 4.0476 1.5533 1.3285 2.9009 4.4905 7.4849 7.5269 2.2046 5.6992 5.4653 6.1165 6.3179 6.3612 6.4293 6.5362 7.7214 7.8630 8.9691</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">0.0433 9.6561 3.9535 8.9177 0.0045 4.6861 0.7131 3.0281 2.9166 35.8343 217.8780 77.3999 4.1404 6.2008 3.3206 16.3630 6.3897 5.2313 0.9132 8.1997 57.9778 16.3224 18.7501 3.8432 87.1435 34.4155 11.1861 4.0059 31.8871 21.5718 8.1933 1.7677 5.9684 1.5171 68.8390 80.5924 51.1735 83.8277 72.7575 37.7976 47.1826 19.2645 42.5312 536.4465 121.0448 164.9331 47.6872 186.8582 9.8868 15.9856 16.9385 9.1316 5.0359 9.7034 43.7820 94.9329 22.7075</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">17 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3591">0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.06 0.18 0.47 -0.33 0.00 0.00 0.51 -0.18 -0.47 -0.34 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 0.00 0.47 0.00 0.00 -0.23 0.00 0.00 0.03 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 -0.12 0.00 0.00 0.04 0.00 0.00 -0.22 0.00 0.00 -0.21 0.00 0.00 0.13 0.00 0.00 -0.16 0.00 0.00 -0.45 -0.10 0.13 -0.33 0.00 0.00 -0.19 0.10 -0.13 -0.33 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.11 0.00 0.00 0.23 0.00 0.00 -0.15 0.00 0.00 -0.05 0.00 0.00 -0.21 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.00 -0.11 0.00 0.00 0.03 0.00 0.00 0.28 0.00 0.00 -0.30 0.00 0.00 0.14 0.00 0.00 -0.14 0.00 0.00 -0.07 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               <property>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,7,9,11,8,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21ClO1NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3;s1s5;s5;s4;s6s8;s7s8;s2s3;s11;s7;s9;s10;s3;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
