<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000176810</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</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="-0.6320"
                        y3="-2.6921"
                        z3="0.0185"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.0917"
                        y3="2.7337"
                        z3="0.2879"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.1548"
                        y3="0.6061"
                        z3="-0.1030"/>
                  <atom elementType="N" id="a4" x3="0.4106" y3="0.1264" z3="0.1964"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.3472"
                        y3="0.3601"
                        z3="-1.1992"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.9881"
                        y3="0.0103"
                        z3="0.1508"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.5809"
                        y3="-1.2496"
                        z3="0.0656"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.7848"
                        y3="1.1547"
                        z3="0.1889"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.9702"
                        y3="-1.3650"
                        z3="0.0182"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.1742"
                        y3="1.0391"
                        z3="0.1414"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.0752"
                        y3="-0.4757"
                        z3="-0.0302"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.7668"
                        y3="-0.2207"
                        z3="0.0563"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.9921"
                        y3="-0.2641"
                        z3="1.1556"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.0088"
                        y3="0.2367"
                        z3="-0.9473"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.5325"
                        y3="-1.4210"
                        z3="0.0914"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.6717"
                        y3="-0.5217"
                        z3="-0.9494"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.4479"
                        y3="-2.3392"
                        z3="-0.0480"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.8094"
                        y3="1.9209"
                        z3="0.1691"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.8485"
                        y3="-0.3106"
                        z3="0.0193"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.7150"
                        y3="-1.0802"
                        z3="1.2418"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.5363"
                        y3="0.6812"
                        z3="1.0586"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.4141"
                        y3="-0.2046"
                        z3="2.0839"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.4383"
                        y3="0.2235"
                        z3="-1.8940"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.7439"
                        y3="0.5118"
                        z3="-2.1203"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
               </bondArray>
               <formula concise="C 9 H 10 Cl 2 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">223.0150999999999</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/C9H10Cl2N2O/c1-2-14-13-6-12-9-7(10)4-3-5-8(9)11/h3-6,13H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,10,14,7,8,6,1,2,4,5,3/E:(4,5)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:24ClClON2NC3C3C3C3C3CC3CC3HHHHHHHHHH/rB:;;;s3;s4;s1s6;s2s6;s7;s8;s3;s9s10;s11;s4s5;s11;s11;s9;s10;s12;s13;s13;s13;s14;s5;/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-12865.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=000176810.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000176810</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">35 35 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">3 3 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 11 12 13 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">7 8 5 11 6 14 14 24 7 8 9 10 12 17 12 18 13 15 16 19 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.7273 1.7273 1.3836 1.4222 1.4043 1.2954 1.3675 1.0143 1.395 1.3949 1.3949 1.395 1.3948 1.087 1.3948 1.0871 1.5138 1.0968 1.0967 1.0861 1.0936 1.0951 1.0952 1.1054</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="38">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">5 6 3 3 14 4 4 7 1 1 6 2 2 6 7 7 12 8 8 12 3 3 3 13 13 15 9 9 10 11 11 11 20 20 21 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">11 14 14 24 24 7 8 8 6 9 9 6 10 10 12 17 17 12 18 18 13 15 16 15 16 16 10 19 19 20 21 22 21 22 22 5 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">106.4425 115.9975 116.1919 117.6841 124.3029 119.9948 120.011 119.9942 121.4982 118.4992 120.0025 121.4909 118.5133 119.9953 120.0023 120.9242 119.0735 120.0048 120.9217 119.0735 109.0111 109.9404 109.9364 109.4713 109.4481 109.0198 120.0009 119.9994 119.9997 110.9652 110.627 110.6037 108.824 108.8201 106.886 128.4834 121.1176 110.3924</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">11 11 5 5 5 14 14 6 6 3 3 24 24 4 4 8 8 4 4 7 7 1 1 6 6 2 2 6 6 7 7 17 17 8 8 18 18 3 3 3 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">5 5 11 11 11 6 6 14 14 14 14 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">14 24 13 15 16 7 8 5 23 4 23 4 23 1 9 1 9 2 10 2 10 12 17 12 17 12 18 12 18 10 19 10 19 9 19 9 19 20 21 22 20 21 22 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">120.0061 -74.682 179.9932 -60.0036 60.0208 90.006 -89.9092 -179.8347 -0.8576 -11.0123 169.9219 -175.2405 5.6937 0.1839 -179.9005 -179.9009 0.0147 0.1603 179.8964 -179.7549 -0.0188 179.9033 -0.0664 -0.0149 -179.9845 179.7669 -0.1933 0.023 -179.9372 0.0191 179.9944 179.9893 -0.0354 -0.0231 -179.9985 179.9378 -0.0376 179.9988 -59.1083 59.1265 59.7063 -179.4008 -61.1661 -59.7277 61.1653 179.4</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">118</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 6328 NPrTT= 31198 LenC2= 5560 LenP2D= 17852.</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= 176 RedAO= T EigKep= 5.75D-04 NBF= 176</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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 13 out of a maximum of 118</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="66">0.00510 0.00567 0.01101 0.01418 0.02120 0.02142 0.02153 0.02157 0.02158 0.02159 0.02173 0.02195 0.02238 0.02295 0.02366 0.03260 0.04358 0.05513 0.05702 0.05817 0.05871 0.11183 0.13400 0.15247 0.15295 0.15773 0.16001 0.16001 0.16008 0.16016 0.16246 0.16985 0.22106 0.22240 0.22493 0.23424 0.24288 0.24943 0.24978 0.25722 0.26975 0.29147 0.31148 0.32491 0.33214 0.33894 0.34073 0.34231 0.34437 0.34477 0.35153 0.35215 0.35330 0.37147 0.41027 0.42346 0.43519 0.44594 0.45398 0.46281 0.46456 0.46755 0.48856 0.49738 0.52184 0.69293</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.28336045D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00210182 0.00000566 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000263 0.00000176 0.00000176</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="108">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="108">3.44400 3.46284 2.71949 2.84656 2.64098 2.46907 2.60076 1.93036 2.70198 2.70387 2.65319 2.65736 2.67135 2.06641 2.66877 2.06653 2.88347 2.08598 2.09268 2.06732 2.08823 2.08608 2.08455 2.08970 1.92920 2.16223 2.12321 1.95610 2.11743 2.08860 2.19024 2.00000 2.06069 2.06511 2.15730 2.08274 2.04723 2.15264 2.08127 2.09012 2.11180 2.08413 2.08932 2.10974 1.83170 1.88509 1.89339 1.96254 1.96281 1.92332 2.09094 2.09682 2.09542 1.91193 1.94221 1.92899 1.89267 1.88981 1.89709 2.14150 2.18547 1.95310 1.37596 -2.19562 3.12716 -1.05895 1.02561 2.27420 -0.97320 3.11971 -0.11359 -0.26951 2.95282 -2.94188 0.28044 -0.11253 3.04271 3.12377 -0.00418 0.07746 -3.02659 3.11797 0.01391 -3.13257 0.00981 -0.00466 3.13772 -3.11933 0.02181 -0.01456 3.12658 0.00446 -3.13355 -3.13793 0.00724 0.00473 -3.14044 -3.13640 0.00161 3.13933 -1.05115 1.05844 1.09449 -3.09599 -0.98639 -1.08892 1.00378 3.11338</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="108">0.00001 0.00004 -0.00035 0.00005 -0.00028 -0.00013 -0.00022 -0.00009 -0.00004 -0.00007 -0.00007 -0.00004 0.00002 -0.00002 -0.00002 -0.00002 -0.00007 -0.00004 -0.00005 -0.00002 -0.00004 -0.00001 0.00000 0.00002 0.00008 0.00016 0.00005 -0.00002 0.00001 0.00003 0.00000 -0.00003 0.00002 -0.00004 0.00002 -0.00001 -0.00004 0.00006 0.00001 0.00003 -0.00003 -0.00003 0.00004 -0.00001 0.00007 -0.00002 -0.00003 -0.00004 -0.00002 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00010 -0.00011 0.00001 -0.00004 0.00006 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00006 0.00004 -0.00005 -0.00006 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="108">0.00074 0.00092 -0.00040 0.00008 -0.00063 -0.00019 -0.00009 -0.00015 0.00002 -0.00046 -0.00023 -0.00015 0.00006 -0.00008 -0.00003 -0.00009 -0.00007 -0.00010 -0.00017 -0.00006 -0.00012 -0.00002 -0.00003 -0.00009 -0.00014 0.00087 -0.00024 0.00078 0.00076 0.00042 0.00016 -0.00059 -0.00015 -0.00024 0.00039 -0.00043 -0.00018 0.00062 -0.00009 0.00005 0.00004 -0.00022 0.00008 0.00014 0.00023 -0.00032 -0.00018 -0.00005 0.00007 0.00022 -0.00012 0.00005 0.00006 0.00008 0.00012 -0.00010 0.00003 -0.00007 -0.00006 0.00007 -0.00046 0.00045 -0.00019 0.00306 -0.00054 -0.00064 -0.00066 -0.00107 -0.00133 0.00026 0.00106 0.00139 0.00072 -0.00213 -0.00280 0.00003 -0.00024 0.00023 -0.00004 0.00041 0.00042 0.00021 0.00022 -0.00040 -0.00023 -0.00013 0.00005 -0.00021 -0.00030 -0.00022 -0.00032 0.00013 0.00040 -0.00005 0.00022 0.00004 -0.00024 0.00013 -0.00014 -0.00102 -0.00086 -0.00092 -0.00074 -0.00058 -0.00065 -0.00107 -0.00090 -0.00097</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="108">-0.00020 -0.00001 -0.00065 0.00019 -0.00046 -0.00013 -0.00050 -0.00011 -0.00002 0.00015 -0.00004 0.00002 0.00009 -0.00001 0.00001 -0.00002 -0.00022 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00004 0.00011 0.00029 0.00045 0.00073 0.00031 0.00040 -0.00013 0.00021 0.00004 0.00007 0.00000 -0.00008 0.00015 -0.00015 0.00001 0.00008 0.00013 -0.00021 -0.00005 0.00016 -0.00011 0.00007 0.00013 -0.00003 -0.00023 -0.00012 0.00019 0.00000 -0.00005 0.00005 -0.00004 0.00019 0.00002 0.00007 -0.00006 -0.00019 0.00024 -0.00019 -0.00001 -0.00201 0.00148 -0.00056 -0.00072 -0.00043 0.00169 0.00313 -0.00179 -0.00124 0.00180 0.00133 -0.00200 -0.00247 0.00058 0.00097 -0.00072 -0.00033 -0.00079 -0.00102 0.00057 0.00034 0.00055 0.00017 0.00016 -0.00022 -0.00042 -0.00022 -0.00018 0.00002 0.00002 -0.00025 0.00041 0.00014 -0.00001 0.00026 -0.00022 0.00006 -0.00087 -0.00069 -0.00078 -0.00095 -0.00077 -0.00086 -0.00093 -0.00075 -0.00085</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="108">0.00054 0.00091 -0.00105 0.00026 -0.00109 -0.00032 -0.00060 -0.00025 0.00000 -0.00031 -0.00027 -0.00013 0.00015 -0.00009 -0.00002 -0.00010 -0.00028 -0.00012 -0.00019 -0.00007 -0.00014 -0.00003 0.00002 0.00002 0.00015 0.00132 0.00048 0.00109 0.00115 0.00028 0.00037 -0.00056 -0.00008 -0.00024 0.00032 -0.00028 -0.00034 0.00063 -0.00001 0.00018 -0.00017 -0.00027 0.00024 0.00003 0.00029 -0.00019 -0.00022 -0.00027 -0.00005 0.00042 -0.00012 0.00000 0.00011 0.00004 0.00031 -0.00008 0.00010 -0.00013 -0.00025 0.00031 -0.00066 0.00044 -0.00219 0.00454 -0.00110 -0.00136 -0.00109 0.00062 0.00179 -0.00153 -0.00018 0.00319 0.00205 -0.00413 -0.00527 0.00061 0.00073 -0.00048 -0.00037 -0.00038 -0.00061 0.00078 0.00055 0.00015 -0.00006 0.00004 -0.00017 -0.00063 -0.00052 -0.00040 -0.00029 0.00015 0.00015 0.00036 0.00036 0.00002 0.00002 -0.00009 -0.00009 -0.00189 -0.00154 -0.00171 -0.00169 -0.00135 -0.00151 -0.00200 -0.00165 -0.00182</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="108">3.44454 3.46375 2.71844 2.84683 2.63989 2.46874 2.60016 1.93011 2.70197 2.70356 2.65292 2.65723 2.67150 2.06632 2.66875 2.06643 2.88318 2.08585 2.09248 2.06726 2.08809 2.08604 2.08457 2.08973 1.92935 2.16355 2.12370 1.95719 2.11859 2.08888 2.19061 1.99944 2.06061 2.06487 2.15762 2.08246 2.04689 2.15327 2.08126 2.09029 2.11163 2.08386 2.08955 2.10977 1.83199 1.88489 1.89318 1.96227 1.96276 1.92374 2.09082 2.09683 2.09553 1.91197 1.94253 1.92891 1.89277 1.88968 1.89684 2.14181 2.18481 1.95354 1.37377 -2.19107 3.12606 -1.06031 1.02452 2.27482 -0.97140 3.11818 -0.11377 -0.26632 2.95487 -2.94601 0.27518 -0.11192 3.04344 3.12328 -0.00455 0.07708 -3.02720 3.11875 0.01447 -3.13242 0.00975 -0.00462 3.13755 -3.11996 0.02130 -0.01497 3.12629 0.00461 -3.13340 -3.13757 0.00760 0.00475 -3.14041 -3.13649 0.00152 3.13744 -1.05270 1.05674 1.09280 -3.09734 -0.98790 -1.09092 1.00213 3.11156</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">0.000346 0.000061 0.007471 0.002103</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.287097e-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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 11 12 13 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">7 8 5 11 6 14 14 24 7 8 9 10 12 17 12 18 13 15 16 19 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.8225 1.8325 1.4391 1.5063 1.3975 1.3066 1.3763 1.0215 1.4298 1.4308 1.404 1.4062 1.4136 1.0935 1.4123 1.0936 1.5259 1.1039 1.1074 1.094 1.105 1.1039 1.1031 1.1058</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">5 6 3 3 14 4 4 7 1 1 6 2 2 6 7 7 12 8 8 12 3 3 3 13 13 15 9 9 10 11 11 11 20 20 21 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">11 14 14 24 24 7 8 8 6 9 9 6 10 10 12 17 17 12 18 18 13 15 16 15 16 16 10 19 19 20 21 22 21 22 22 5 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">110.535 123.8869 121.6512 112.0764 121.32 119.6679 125.4913 114.5913 118.069 118.3222 123.6043 119.3321 117.2976 123.3372 119.2479 119.7549 120.9972 119.4119 119.709 120.8791 104.9484 108.0075 108.4835 112.4454 112.4607 110.1981 119.802 120.1392 120.0585 109.5454 111.2807 110.5229 108.4422 108.2782 108.6954 122.6989 125.2182 111.9044</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0001|-DE/DX =    0.0002|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">11 11 5 5 5 14 14 6 6 3 3 24 24 4 4 8 8 4 4 7 7 1 1 6 6 2 2 6 6 7 7 17 17 8 8 18 18 3 3 3 15 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">5 5 11 11 11 6 6 14 14 14 14 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">14 24 13 15 16 7 8 5 23 4 23 4 23 1 9 1 9 2 10 2 10 12 17 12 17 12 18 12 18 10 19 10 19 9 19 9 19 20 21 22 20 21 22 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">78.8369 -125.7995 179.1732 -60.6733 58.7632 130.3021 -55.76 178.7465 -6.5084 -15.4417 169.1839 -168.5574 16.0682 -6.4474 174.3343 178.9787 -0.2396 4.4381 -173.411 178.6462 0.7971 -179.4833 0.562 -0.2669 179.7783 -178.7244 1.2499 -0.8345 179.1398 0.2555 -179.5393 -179.7903 0.4149 0.2712 -179.9338 -179.7027 0.0922 179.8705 -60.2267 60.6444 62.7099 -177.3873 -56.5162 -62.3905 57.5124</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.6320"
                                 y3="-2.6921"
                                 z3="0.0185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.0917"
                                 y3="2.7337"
                                 z3="0.2879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.1548"
                                 y3="0.6061"
                                 z3="-0.1030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="0.4106" y3="0.1264" z3="0.1964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.3472"
                                 y3="0.3601"
                                 z3="-1.1992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.9881"
                                 y3="0.0103"
                                 z3="0.1508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.5809"
                                 y3="-1.2496"
                                 z3="0.0656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.7848"
                                 y3="1.1547"
                                 z3="0.1889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.9702"
                                 y3="-1.3650"
                                 z3="0.0182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.1742"
                                 y3="1.0391"
                                 z3="0.1414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.0752"
                                 y3="-0.4757"
                                 z3="-0.0302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.7668"
                                 y3="-0.2207"
                                 z3="0.0563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.9921"
                                 y3="-0.2641"
                                 z3="1.1556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.0088"
                                 y3="0.2367"
                                 z3="-0.9473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.5325"
                                 y3="-1.4210"
                                 z3="0.0914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.6717"
                                 y3="-0.5217"
                                 z3="-0.9494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.4479"
                                 y3="-2.3392"
                                 z3="-0.0480">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.8094"
                                 y3="1.9209"
                                 z3="0.1691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.8485"
                                 y3="-0.3106"
                                 z3="0.0193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.7150"
                                 y3="-1.0802"
                                 z3="1.2418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.5363"
                                 y3="0.6812"
                                 z3="1.0586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.4141"
                                 y3="-0.2046"
                                 z3="2.0839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.4383"
                                 y3="0.2235"
                                 z3="-1.8940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.7439"
                                 y3="0.5118"
                                 z3="-2.1203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 10 Cl 2 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">223.0150999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10Cl2N2O/c1-2-14-13-6-12-9-7(10)4-3-5-8(9)11/h3-6,13H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,10,14,7,8,6,1,2,4,5,3/E:(4,5)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:24ClClON2NC3C3C3C3C3CC3CC3HHHHHHHHHH/rB:;;;s3;s4;s1s6;s2s6;s7;s8;s3;s9s10;s11;s4s5;s11;s11;s9;s10;s12;s13;s13;s13;s14;s5;/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">0.7454347 0.3311867 0.2442246</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <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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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.8069 -0.9515 -3.4159</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9798</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-71.3002 -99.4317 -91.7791</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.6936 -5.5523 -2.0088</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.2035 -11.9280 -4.2755 -2.6936 -5.5523 -2.0088</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">34.8162 0.7114 -20.8712 -1.2469 -14.8365 -12.6302 28.4311 5.1398 -1.7697 -5.7590</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3404.4971 -1456.7925 -256.3051 -8.9647 -35.2479 42.4669 -11.2957 -45.6085 -21.1849 -863.0768 -691.6662 -300.1052 -16.2359 -2.6452 21.2429</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="-0.132362"
                                 y3="-2.66748"
                                 z3="0.286572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.215231"
                                 y3="2.770881"
                                 z3="-0.604346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.397676"
                                 y3="0.817844"
                                 z3="-0.270878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.609769"
                                 y3="0.192915"
                                 z3="-0.281114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.533129"
                                 y3="0.941052"
                                 z3="-1.414717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.770134"
                                 y3="0.021013"
                                 z3="-0.141657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.291384"
                                 y3="-1.263102"
                                 z3="0.21012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.7475"
                                 y3="1.064285"
                                 z3="-0.201722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.647436"
                                 y3="-1.502932"
                                 z3="0.483705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.11103"
                                 y3="0.862823"
                                 z3="0.076913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.657094"
                                 y3="-0.632713"
                                 z3="0.041585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.565343"
                                 y3="-0.429806"
                                 z3="0.419214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.592419"
                                 y3="-0.614507"
                                 z3="1.247029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.1723"
                                 y3="0.761861"
                                 z3="-1.314069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.688477"
                                 y3="-1.111773"
                                 z3="0.266907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.12024"
                                 y3="-1.105695"
                                 z3="-0.846174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.978418"
                                 y3="-2.51226"
                                 z3="0.743404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.804914"
                                 y3="1.706543"
                                 z3="0.026532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.624044"
                                 y3="-0.598716"
                                 z3="0.636967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.832374"
                                 y3="-1.651363"
                                 z3="1.544469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.535872"
                                 y3="-0.090771"
                                 z3="1.014222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.110775"
                                 y3="-0.111799"
                                 z3="2.102674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.645447"
                                 y3="1.078081"
                                 z3="-2.233458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.938221"
                                 y3="1.535618"
                                 z3="-2.139878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 10 Cl 2 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">223.0150999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10Cl2N2O/c1-2-14-13-6-12-9-7(10)4-3-5-8(9)11/h3-6,13H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,10,14,7,8,6,1,2,4,5,3/E:(4,5)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:24ClClON2NC3C3C3C3C3CC3CC3HHHHHHHHHH/rB:;;;s3;s4;s1s6;s2s6;s7;s8;s3;s9s10;s11;s4s5;s11;s11;s9;s10;s12;s13;s13;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 5.616236 0.000000 4.991933 5.020405 0.000000 3.009134 3.175061 2.857108 0.000000 4.797992 4.249139 1.439092 2.354587 0.000000 2.796091 2.823821 4.245265 1.397545 3.657691 0.000000 1.822486 4.116087 5.152569 2.444520 4.703752 1.429824 0.000000 4.095506 1.832454 5.151538 2.514419 4.450880 1.430828 2.407153 0.000000 2.778602 4.636867 6.519108 3.751030 6.034510 2.497548 1.404010 2.805405 0.000000 4.623793 2.774680 6.518146 3.797539 5.838460 2.497241 2.801502 1.406214 2.444831 0.000000 4.308163 5.978397 1.506336 3.173640 2.420919 4.478983 4.991315 5.669977 6.379643 6.931477 0.000000 4.100017 4.100622 7.107495 4.278996 6.514133 2.886349 2.430842 2.433603 1.413617 1.412254 7.235149 0.000000 5.240299 6.972607 2.404805 4.341504 3.707470 5.575779 6.009575 6.716531 7.333994 7.930624 1.525864 8.201736 0.000000 4.003071 3.200027 2.458389 1.306575 1.376261 2.386725 3.534596 3.139109 4.790789 4.504658 3.155445 5.183590 4.488967 0.000000 3.221451 5.574318 2.124993 2.514670 2.658210 3.662256 3.983142 4.963137 5.354622 6.129389 1.103851 6.292737 2.198388 2.882496 0.000000 4.669786 6.599513 2.133792 3.785378 2.651666 5.067699 5.515995 6.289236 6.908531 7.551054 1.107398 7.818326 2.201299 3.520943 1.813540 0.000000 2.886663 5.730343 7.264498 4.608980 6.852737 3.475244 2.165842 3.898730 1.093497 3.442816 6.932191 2.187737 7.821296 5.672876 5.856800 7.409192 0.000000 5.717284 2.870066 7.263300 4.677086 6.544766 3.475512 3.894911 2.167383 3.442309 1.093561 7.820096 2.185310 8.797277 5.240448 7.082712 8.454487 4.358360 0.000000 4.957597 4.951266 8.196268 5.372369 7.602987 3.980319 3.424942 3.426875 2.179008 2.176917 8.302583 1.093980 9.236645 6.265406 7.339832 8.883649 2.526077 2.521472 0.000000 5.221437 7.794047 3.383907 4.956259 4.556745 6.085060 6.279462 7.329301 7.556110 8.460054 2.162774 8.560377 1.105042 5.233644 2.553354 2.553441 7.898817 9.390549 9.558005 0.000000 6.268795 7.509075 2.654985 5.101457 3.997607 6.412041 6.973691 7.473967 8.321188 8.749675 2.183926 9.126944 1.103904 5.018832 3.115860 2.548560 8.856076 9.563271 10.179598 1.792072 0.000000 5.275789 6.633562 2.646979 4.246450 3.996185 5.373820 5.838714 6.404123 7.087293 7.563601 2.173768 7.864983 1.103097 4.590430 2.528423 3.111851 7.607002 8.383011 8.870313 1.789568 1.793341 0.000000 4.580913 2.996948 3.390310 2.143931 2.062149 2.738045 3.899169 3.139161 4.988755 4.415344 4.143990 5.200110 5.527860 1.105823 3.901443 4.332161 5.906323 5.030728 6.230451 6.265218 5.985808 5.676826 0.000000 5.743011 4.597271 2.054132 3.267957 1.021502 4.476473 5.589712 5.092601 6.878629 6.477673 3.158674 7.260041 4.339418 2.097412 3.586595 3.169759 7.726917 7.084660 8.333912 5.226766 4.397872 4.699799 2.339853 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6742925 0.3618520 0.2507838</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 6328 NPrTT= 31198 LenC2= 5594 LenP2D= 17937.</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= 176 RedAO= T EigKep= 6.32D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24.</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">-1452.56469094064</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.56355014254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001140798102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.75788982107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.194339678530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.64836907943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.109520741636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.83031722736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.181948147931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.83796423337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007647006007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.83864495526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000680721888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.83875752643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112571176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.83875857836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001051930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.83891582408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000157245712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.83891606765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000243578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.83891588890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000178753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.83891610952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000220622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.83891612049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.83891612110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.83891612114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.83891612119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</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">-1452.83891612</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">1.448752479756e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.559212938573e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.592740286139e+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=124199842.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113638 IEndB=      113638 NGot=   939524096 MDV=   818096783</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096783 LenY=   818065366</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=  15576 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">7.10874691e-01 -3.74354378e-01 -1.34391347e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">17 17 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024881228 -0.032706119 -0.001412437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018676419 0.035730821 0.002017613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009621767 0.027276486 0.014436763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013887498 0.001752405 0.009550629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029833965 -0.000532580 -0.000200760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029720957 0.001781227 0.001583809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031343663 0.013602690 0.001139182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028236924 -0.017599795 -0.000897848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008056763 -0.010654257 0.000272483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009673579 0.008843895 0.001221265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025898865 -0.027792393 0.014213940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007828577 -0.000620448 -0.000366364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000786012 0.008083694 0.004896577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006765411 -0.001036525 -0.027205313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004490523 -0.006316716 -0.002061124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004625034 -0.001734139 -0.009432207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000234006 -0.005894706 -0.000331840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000642082 0.005781834 0.000298134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005492397 -0.000477166 -0.000142353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003723311 -0.004946438 -0.000263149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004819996 0.004650885 -0.000907999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003143183 -0.001477016 0.004918815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000266516 -0.000212717 -0.004282389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000470515 0.004497078 -0.007045426</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035730821</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012979714</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">-1452.86588678631</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.86593365989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046873587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.86592537306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008286830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.86593517404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009800973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.86609191947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000156745438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.86609175479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000164683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.86609198843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000233636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.86609217576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000187333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.86609222291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.86609222550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.86609222565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.86609222566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.86609222566</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">-1452.86609223</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.447727869749e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.538905054135e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.583312962591e+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=124199842.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113638 IEndB=      113638 NGot=   939524096 MDV=   818096783</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096783 LenY=   818065366</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=  15576 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="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                     <array dataType="xsd:string" dictRef="x:label" size="176">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="176">-100.706416 -100.700927 -18.810377 -14.078346 -13.997956 -9.991247 -9.970601 -9.967169 -9.966744 -9.943134 -9.922446 -9.921512 -9.919061 -9.890127 -9.185399 -9.179787 -7.011139 -7.005629 -6.997416 -6.997153 -6.991930 -6.991342 -0.994423 -0.877347 -0.820760 -0.789007 -0.787091 -0.747852 -0.691853 -0.673776 -0.666283 -0.598603 -0.560377 -0.547085 -0.535847 -0.510841 -0.484282 -0.451847 -0.438689 -0.434978 -0.414389 -0.403452 -0.391817 -0.388584 -0.366465 -0.347086 -0.344396 -0.337584 -0.331196 -0.319543 -0.310969 -0.307999 -0.278578 -0.275484 -0.267277 -0.263313 -0.234977 -0.220032 -0.210166 -0.189565 -0.058601 -0.048824 -0.036692 -0.019298 0.005824 0.009853 0.049734 0.080626 0.087996 0.110032 0.113671 0.121539 0.133226 0.138447 0.142306 0.163982 0.171244 0.179476 0.190793 0.196434 0.204920 0.211992 0.242131 0.242534 0.246328 0.258841 0.274550 0.279153 0.283304 0.295256 0.296187 0.322411 0.332549 0.338466 0.346666 0.352441 0.356410 0.367580 0.377079 0.389719 0.391802 0.400847 0.406584 0.411173 0.421011 0.434694 0.449330 0.487460 0.495367 0.503014 0.521596 0.526337 0.529872 0.546968 0.575068 0.592589 0.601960 0.635385 0.647533 0.668995 0.683486 0.700632 0.708762 0.725516 0.754798 0.763381 0.770960 0.813589 0.822017 0.831056 0.862981 0.884202 0.911146 0.923380 0.945863 0.973181 0.981471 1.001724 1.034242 1.049023 1.069709 1.077870 1.087296 1.098457 1.135968 1.155915 1.185351 1.192741 1.251592 1.252436 1.303391 1.405255 1.459848 1.652428 5.881639 5.884266 5.904303 5.917623 5.933605 5.940744 8.784414 8.860544 22.250819 22.436182 22.503808 22.539747 22.554917 22.620978 22.640207 22.648208 22.762126 31.395086 31.543065 41.473311 217.681423 217.770260</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="176">137.016885 137.016926 29.118621 22.047485 22.045533 15.957023 15.956106 15.955831 15.955286 15.959252 15.955015 15.954935 15.956125 15.956642 21.398167 21.398325 20.479232 20.479171 20.497537 20.497442 20.497586 20.497954 2.394497 1.991842 1.990012 2.167347 2.508575 2.453392 1.721441 1.762855 2.112809 1.731202 1.590576 1.776285 1.604686 1.455257 1.539620 1.491791 1.433420 1.593689 1.066178 1.755020 1.497636 1.744981 1.176070 1.319092 1.517552 1.576650 1.485457 1.187701 1.791576 1.818374 1.622725 2.271344 2.166181 2.284870 2.082273 1.730714 2.083285 1.769883 1.717235 1.588200 2.689907 1.922607 2.825814 2.707082 1.336237 1.954137 1.853534 1.240244 1.188353 1.395761 1.307495 1.377888 1.301318 1.337036 1.111471 1.327753 1.362638 1.189836 1.262728 1.526555 1.325073 1.407661 1.604019 1.282084 1.369744 1.426579 1.292947 1.583889 1.365924 1.894229 1.432363 1.964975 1.855803 1.687883 1.681060 1.877694 2.119215 1.695474 2.183143 1.680176 1.748313 1.977735 2.281531 2.408262 2.062001 1.964682 2.422304 2.449097 2.458412 2.698979 2.311702 2.221537 2.369531 2.080317 3.344565 2.368021 2.838201 3.003198 2.537892 2.730072 2.888119 2.682233 2.917517 2.614913 2.732639 2.749292 2.624925 2.673086 2.988143 3.053821 2.983958 3.029818 2.844549 3.005617 2.979972 2.678672 3.112352 3.038559 2.722894 2.598750 2.708731 2.839287 3.100734 3.122388 2.946016 2.729965 3.256833 2.775378 3.488152 3.137495 3.952657 5.104644 16.518274 16.517649 16.576089 16.576332 16.516770 16.511355 34.844876 34.891755 57.409486 57.397810 57.405541 57.407955 57.406972 57.381778 57.395639 57.393870 57.382137 80.072228 80.069136 105.846162 561.890084 561.987940</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.447727869749D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1824.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-15T08:55:49.000+02:00</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl Cl O N N C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.005843 0.015106 -0.170082 -0.078898 -0.233857 0.553596 -0.331159 -0.335818 -0.235411 -0.234132 -0.237266 -0.225847 -0.687522 -0.185943 0.227458 0.186688 0.254305 0.254848 0.237708 0.214796 0.227057 0.246136 0.215271 0.317122</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.99125 -9.97060 -9.96717 -9.96674 -9.94313 -9.92245 -9.92151 -9.91906 -9.89013 -9.18540 -9.17979 -7.01114 -7.00563 -6.99742 -6.99715 -6.99193 -6.99134 -0.99442 -0.87735 -0.82076 -0.78901 -0.78709 -0.74785 -0.69185 -0.67378 -0.66628 -0.59860 -0.56038 -0.54709 -0.53585 -0.51084 -0.48428 -0.45185 -0.43869 -0.43498 -0.41439 -0.40345 -0.39182 -0.38858 -0.36647 -0.34709 -0.34440 -0.33758 -0.33120 -0.31954 -0.31097 -0.30800 -0.27858 -0.27548 -0.26728 -0.26331 -0.23498 -0.22003 -0.21017 -0.18957</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.05860 -0.04882 -0.03669 -0.01930 0.00582 0.00985 0.04973 0.08063 0.08800 0.11003 0.11367 0.12154 0.13323 0.13845 0.14231 0.16398 0.17124 0.17948 0.19079 0.19643 0.20492 0.21199 0.24213 0.24253 0.24633 0.25884 0.27455 0.27915 0.28330 0.29526 0.29619 0.32241 0.33255 0.33847 0.34667 0.35244 0.35641 0.36758 0.37708 0.38972 0.39180 0.40085 0.40658 0.41117 0.42101 0.43469 0.44933 0.48746 0.49537 0.50301 0.52160 0.52634 0.52987 0.54697 0.57507 0.59259 0.60196 0.63539 0.64753 0.66900 0.68349 0.70063 0.70876 0.72552 0.75480 0.76338 0.77096 0.81359 0.82202 0.83106 0.86298 0.88420 0.91115 0.92338 0.94586 0.97318 0.98147 1.00172 1.03424 1.04902 1.06971 1.07787 1.08730 1.09846 1.13597 1.15592 1.18535 1.19274 1.25159 1.25244 1.30339 1.40525 1.45985 1.65243 5.88164 5.88427 5.90430 5.91762 5.93361 5.94074 8.78441 8.86054 22.25082 22.43618 22.50381 22.53975 22.55492 22.62098 22.64021 22.64821 22.76213 31.39509 31.54306 41.47331 217.68142 217.77026</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                               delimiter="|"
                               dictRef="x:label"
                               size="176">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="176">0.74383 1.22402 0.97460 1.01026 1.08915 0.92609 1.79503 1.79000 1.80242 0.22788 0.22834 0.22787 0.82518 0.76086 0.91348 0.81553 0.71720 0.97775 0.74383 1.22402 0.97466 1.01020 1.08767 0.92905 1.80172 1.78417 1.80160 0.22728 0.22888 0.22788 0.91121 0.68549 0.90328 0.93282 0.61741 0.96327 1.13263 0.85906 0.96915 0.94019 1.19662 1.07587 1.05891 0.38553 0.30037 0.29974 1.15950 0.83063 0.86108 0.72693 0.97003 0.98467 1.03923 0.05959 0.24962 0.20139 1.15930 0.83109 0.84428 0.68891 0.93854 1.17382 0.92454 0.12874 0.39326 0.16240 1.17434 0.81401 0.76279 0.30900 0.85450 0.90252 0.83309 -0.01329 -0.26463 0.16571 1.17448 0.81387 0.74368 0.71362 0.87453 0.80791 0.85251 0.03403 -0.00354 0.24506 1.17449 0.81391 0.74384 0.68511 0.92796 0.75190 0.85311 0.05122 -0.02258 0.26580 1.17438 0.81411 0.75444 0.51176 0.89178 0.94310 0.78375 -0.00865 0.14564 0.22636 1.17438 0.81411 0.75456 0.51156 0.90104 0.93371 0.78269 0.03924 0.10970 0.21448 1.17447 0.81418 0.75291 0.61591 0.96049 0.68625 0.92064 0.14534 0.05418 0.10793 1.17439 0.81421 0.75368 0.52552 0.93335 0.89441 0.78440 0.14562 -0.03077 0.23540 1.17421 0.81438 0.72654 0.68099 0.90617 0.92666 0.88883 0.18587 0.21519 0.15789 1.17442 0.81438 0.77951 0.39013 0.84708 0.79661 0.92482 0.03103 0.18796 0.20495 0.50955 0.23003 0.51544 0.28615 0.51123 0.23203 0.51117 0.23357 0.51407 0.24858 0.50644 0.28004 0.50886 0.26710 0.50755 0.25074 0.51024 0.24849 0.49320 0.18472</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl Cl O N N C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.049501 -0.054433 -0.218078 -0.082690 -0.244890 0.461956 -0.256144 -0.244738 -0.236672 -0.235470 -0.232297 -0.230202 -0.676739 -0.150899 0.260420 0.198410 0.256736 0.255261 0.237353 0.213515 0.224033 0.241711 0.241269 0.322089</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.38119044e-01 -8.10585895e-02 -8.91876518e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6052 -0.2060 -2.2669</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3554</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.7278 -97.8956 -90.8440</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.1426 -6.9128 -5.5898</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.0947 -9.0732 -2.0215 0.1426 -6.9128 -5.5898</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-27.6738 -5.3512 11.4986 -3.4430 -16.9502 9.9856 17.9271 10.9354 5.6686 -10.5993</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3217.5779 -1557.2633 -364.2243 22.6091 -52.2166 90.3197 166.3930 -16.1616 161.4639 -802.6431 -635.4644 -312.9766 10.8788 -26.2001 54.3487</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">-1452.8660922</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.475E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.132E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.2486089,-6.7456786,-1.5029303,0.1059829,-5.1394984,-4.1558722</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H10Cl2N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.238119 -0.0810586 -0.8918765</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="-0.13236196"
                        y3="-2.66747998"
                        z3="0.28657173">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000010101 -0.000013358 0.000003545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000007835 0.000044378 -0.000006637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000235571 -0.000019420 -0.000350056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000361271 0.000050943 -0.000236680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000033960 0.000247221 0.000322514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000278658 0.000056350 0.000103775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000077258 0.000071390 -0.000014321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000014725 -0.000181303 0.000021453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000121448 -0.000041952 -0.000004995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000022921 0.000077384 -0.000026598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000044221 -0.000100049 0.000047973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000044579 0.000028719 -0.000005927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000024360 -0.000086139 -0.000094657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000357464 -0.000124643 0.000124656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000035918 0.000030270 0.000025678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002493 0.000054404 0.000031588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000022868 0.000031615 -0.000011180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001735 -0.000026820 0.000015990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000020357 0.000002198 0.000002622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000021895 0.000033068 0.000000849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003630 -0.000003297 0.000027049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000014781 0.000009625 -0.000000157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000055085 -0.000008460 0.000009324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002527 -0.000132123 0.000014190</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.21523118"
                        y3="2.77088083"
                        z3="-0.60434568"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.39767561"
                        y3="0.81784417"
                        z3="-0.27087809"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.60976894"
                        y3="0.19291524"
                        z3="-0.28111375"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.53312943"
                        y3="0.94105176"
                        z3="-1.41471679"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.77013418"
                        y3="0.02101254"
                        z3="-0.14165738"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.29138367"
                        y3="-1.26310186"
                        z3="0.21011976"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.74749967"
                        y3="1.06428475"
                        z3="-0.20172172"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.64743563"
                        y3="-1.50293174"
                        z3="0.48370489"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.11102971"
                        y3="0.86282342"
                        z3="0.07691274"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.65709423"
                        y3="-0.63271341"
                        z3="0.0415845"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.56534321"
                        y3="-0.42980627"
                        z3="0.41921435"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.59241928"
                        y3="-0.61450732"
                        z3="1.24702921"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.17230038"
                        y3="0.76186137"
                        z3="-1.31406869"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.68847714"
                        y3="-1.11177295"
                        z3="0.26690662"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.12023965"
                        y3="-1.10569486"
                        z3="-0.8461737"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.9784178"
                        y3="-2.51225995"
                        z3="0.743404"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.80491363"
                        y3="1.70654304"
                        z3="0.02653186"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.62404356"
                        y3="-0.59871561"
                        z3="0.63696698"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.83237376"
                        y3="-1.65136322"
                        z3="1.54446907"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.53587237"
                        y3="-0.09077061"
                        z3="1.01422171"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.11077539"
                        y3="-0.11179902"
                        z3="2.1026736"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.64544698"
                        y3="1.07808121"
                        z3="-2.23345756"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.93822103"
                        y3="1.5356185"
                        z3="-2.13987766"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">223.0150999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H10Cl2N2O/c1-2-14-13-6-12-9-7(10)4-3-5-8(9)11/h3-6,13H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,10,14,7,8,6,1,2,4,5,3/E:(4,5)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:24ClClON2NC3C3C3C3C3CC3CC3HHHHHHHHHH/rB:;;;s3;s4;s1s6;s2s6;s7;s8;s3;s9s10;s11;s4s5;s11;s11;s9;s10;s12;s13;s13;s13;s14;s5;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000176810</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H10Cl2N2O)]</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="-0.13236"
                        y3="-2.66748"
                        z3="0.28657"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.21523"
                        y3="2.77088"
                        z3="-0.60435"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.39768"
                        y3="0.81784"
                        z3="-0.27088"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.60977"
                        y3="0.19292"
                        z3="-0.28111"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.53313"
                        y3="0.94105"
                        z3="-1.41472"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.77013"
                        y3="0.02101"
                        z3="-0.14166"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.29138"
                        y3="-1.2631"
                        z3="0.21012"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.7475"
                        y3="1.06428"
                        z3="-0.20172"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.64744"
                        y3="-1.50293"
                        z3="0.48371"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.11103"
                        y3="0.86282"
                        z3="0.07691"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.65709"
                        y3="-0.63271"
                        z3="0.04159"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.56534"
                        y3="-0.42981"
                        z3="0.41921"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.59242"
                        y3="-0.61451"
                        z3="1.24703"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.1723"
                        y3="0.76186"
                        z3="-1.31407"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.68848"
                        y3="-1.11177"
                        z3="0.26691"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.12024"
                        y3="-1.1057"
                        z3="-0.84617"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.97842"
                        y3="-2.51226"
                        z3="0.7434"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.80491"
                        y3="1.70654"
                        z3="0.02653"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.62404"
                        y3="-0.59872"
                        z3="0.63697"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.83237"
                        y3="-1.65136"
                        z3="1.54447"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.53587"
                        y3="-0.09077"
                        z3="1.01422"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.11078"
                        y3="-0.1118"
                        z3="2.10267"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.64545"
                        y3="1.07808"
                        z3="-2.23346"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.93822"
                        y3="1.53562"
                        z3="-2.13988"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
               </bondArray>
               <formula concise="C 9 H 10 Cl 2 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">223.0150999999999</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/C9H10Cl2N2O/c1-2-14-13-6-12-9-7(10)4-3-5-8(9)11/h3-6,13H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,10,14,7,8,6,1,2,4,5,3/E:(4,5)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:24ClClON2NC3C3C3C3C3CC3CC3HHHHHHHHHH/rB:;;;s3;s4;s1s6;s2s6;s7;s8;s3;s9s10;s11;s4s5;s11;s11;s9;s10;s12;s13;s13;s13;s14;s5;/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-4334.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=000176810-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">000176810</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">35 35 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">3 3 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000481 0.000124 0.037939 0.012644</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 YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.963354e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1054.9981014952</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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="-0.132362"
                                 y3="-2.66748"
                                 z3="0.286572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.215231"
                                 y3="2.770881"
                                 z3="-0.604346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.397676"
                                 y3="0.817844"
                                 z3="-0.270878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.609769"
                                 y3="0.192915"
                                 z3="-0.281114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.533129"
                                 y3="0.941052"
                                 z3="-1.414717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.770134"
                                 y3="0.021013"
                                 z3="-0.141657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.291384"
                                 y3="-1.263102"
                                 z3="0.21012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.7475"
                                 y3="1.064285"
                                 z3="-0.201722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.647436"
                                 y3="-1.502932"
                                 z3="0.483705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.11103"
                                 y3="0.862823"
                                 z3="0.076913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.657094"
                                 y3="-0.632713"
                                 z3="0.041585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.565343"
                                 y3="-0.429806"
                                 z3="0.419214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.592419"
                                 y3="-0.614507"
                                 z3="1.247029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.1723"
                                 y3="0.761861"
                                 z3="-1.314069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.688477"
                                 y3="-1.111773"
                                 z3="0.266907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.12024"
                                 y3="-1.105695"
                                 z3="-0.846174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.978418"
                                 y3="-2.51226"
                                 z3="0.743404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.804914"
                                 y3="1.706543"
                                 z3="0.026532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.624044"
                                 y3="-0.598716"
                                 z3="0.636967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.832374"
                                 y3="-1.651363"
                                 z3="1.544469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.535872"
                                 y3="-0.090771"
                                 z3="1.014222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.110775"
                                 y3="-0.111799"
                                 z3="2.102674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.645447"
                                 y3="1.078081"
                                 z3="-2.233458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.938221"
                                 y3="1.535618"
                                 z3="-2.139878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 10 Cl 2 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">223.0150999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10Cl2N2O/c1-2-14-13-6-12-9-7(10)4-3-5-8(9)11/h3-6,13H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,10,14,7,8,6,1,2,4,5,3/E:(4,5)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:24ClClON2NC3C3C3C3C3CC3CC3HHHHHHHHHH/rB:;;;s3;s4;s1s6;s2s6;s7;s8;s3;s9s10;s11;s4s5;s11;s11;s9;s10;s12;s13;s13;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 5.616236 0.000000 4.991934 5.020405 0.000000 3.009134 3.175061 2.857108 0.000000 4.797992 4.249139 1.439093 2.354587 0.000000 2.796092 2.823821 4.245265 1.397545 3.657691 0.000000 1.822486 4.116087 5.152570 2.444520 4.703753 1.429825 0.000000 4.095506 1.832454 5.151539 2.514420 4.450879 1.430828 2.407153 0.000000 2.778602 4.636868 6.519109 3.751030 6.034511 2.497549 1.404010 2.805405 0.000000 4.623793 2.774681 6.518147 3.797539 5.838460 2.497241 2.801502 1.406214 2.444830 0.000000 4.308163 5.978397 1.506335 3.173639 2.420919 4.478982 4.991315 5.669977 6.379643 6.931477 0.000000 4.100017 4.100622 7.107495 4.278995 6.514132 2.886348 2.430842 2.433603 1.413617 1.412254 7.235148 0.000000 5.240299 6.972606 2.404804 4.341503 3.707470 5.575779 6.009575 6.716531 7.333994 7.930624 1.525864 8.201736 0.000000 4.003071 3.200027 2.458390 1.306574 1.376261 2.386725 3.534596 3.139109 4.790789 4.504658 3.155445 5.183590 4.488967 0.000000 3.221451 5.574318 2.124994 2.514670 2.658210 3.662256 3.983142 4.963137 5.354622 6.129389 1.103851 6.292737 2.198388 2.882496 0.000000 4.669787 6.599513 2.133792 3.785378 2.651667 5.067699 5.515996 6.289237 6.908532 7.551054 1.107399 7.818326 2.201299 3.520943 1.813541 0.000000 2.886663 5.730344 7.264498 4.608980 6.852737 3.475244 2.165842 3.898730 1.093497 3.442816 6.932191 2.187737 7.821296 5.672876 5.856801 7.409192 0.000000 5.717284 2.870066 7.263301 4.677087 6.544766 3.475513 3.894911 2.167383 3.442309 1.093561 7.820096 2.185310 8.797277 5.240448 7.082712 8.454488 4.358360 0.000000 4.957597 4.951267 8.196268 5.372369 7.602987 3.980319 3.424942 3.426876 2.179008 2.176917 8.302583 1.093981 9.236645 6.265406 7.339832 8.883650 2.526077 2.521473 0.000000 5.221437 7.794047 3.383907 4.956259 4.556745 6.085060 6.279462 7.329302 7.556111 8.460054 2.162774 8.560377 1.105043 5.233644 2.553354 2.553441 7.898818 9.390549 9.558005 0.000000 6.268794 7.509075 2.654985 5.101457 3.997608 6.412041 6.973691 7.473967 8.321188 8.749675 2.183926 9.126943 1.103903 5.018833 3.115860 2.548560 8.856076 9.563271 10.179598 1.792071 0.000000 5.275788 6.633562 2.646979 4.246450 3.996186 5.373819 5.838714 6.404124 7.087293 7.563601 2.173768 7.864983 1.103098 4.590430 2.528422 3.111852 7.607002 8.383011 8.870313 1.789568 1.793341 0.000000 4.580913 2.996949 3.390311 2.143931 2.062149 2.738046 3.899170 3.139162 4.988755 4.415345 4.143990 5.200110 5.527860 1.105823 3.901443 4.332161 5.906323 5.030729 6.230451 6.265218 5.985808 5.676826 0.000000 5.743011 4.597271 2.054132 3.267957 1.021502 4.476473 5.589712 5.092601 6.878629 6.477673 3.158674 7.260041 4.339418 2.097412 3.586595 3.169759 7.726917 7.084661 8.333913 5.226765 4.397872 4.699799 2.339853 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H10Cl2N2O</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="0.08399"
                                 y3="2.709887"
                                 z3="-0.365711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.554569"
                                 y3="-2.674195"
                                 z3="0.259725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.186762"
                                 y3="-1.029132"
                                 z3="0.125538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.450704"
                                 y3="-0.24012"
                                 z3="-0.107933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.313866"
                                 y3="-1.403894"
                                 z3="-0.955478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.913148"
                                 y3="0.058691"
                                 z3="-0.046674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.340642"
                                 y3="1.422865"
                                 z3="-0.072703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.962747"
                                 y3="-0.890256"
                                 z3="0.165717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.675638"
                                 y3="1.822243"
                                 z3="0.099132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.30794"
                                 y3="-0.525737"
                                 z3="0.35286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.549783"
                                 y3="0.429687"
                                 z3="0.030088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.668074"
                                 y3="0.839345"
                                 z3="0.316601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.483252"
                                 y3="0.681057"
                                 z3="1.210643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.969502"
                                 y3="-1.110154"
                                 z3="-0.933176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.618272"
                                 y3="1.018203"
                                 z3="0.096599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.044226"
                                 y3="0.605356"
                                 z3="-0.945104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.933155"
                                 y3="2.884404"
                                 z3="0.06397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.060491"
                                 y3="-1.300352"
                                 z3="0.52466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.711641"
                                 y3="1.13473"
                                 z3="0.459813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.797235"
                                 y3="1.740546"
                                 z3="1.214614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.386455"
                                 y3="0.04939"
                                 z3="1.148811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.968182"
                                 y3="0.469291"
                                 z3="2.162842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.419968"
                                 y3="-1.631172"
                                 z3="-1.739027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.674268"
                                 y3="-2.202431"
                                 z3="-1.480756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 10 Cl 2 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">223.0150999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10Cl2N2O/c1-2-14-13-6-12-9-7(10)4-3-5-8(9)11/h3-6,13H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,10,14,7,8,6,1,2,4,5,3/E:(4,5)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:24ClClON2NC3C3C3C3C3CC3CC3HHHHHHHHHH/rB:;;;s3;s4;s1s6;s2s6;s7;s8;s3;s9s10;s11;s4s5;s11;s11;s9;s10;s12;s13;s13;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6742925 0.3618520 0.2507838</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= 6328 NPrTT= 31198 LenC2= 5594 LenP2D= 17937.</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= 176 RedAO= T EigKep= 6.32D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 172 172 172 173 173 MxSgAt= 24 MxSgA2= 24.</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">-1452.62453026075</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.61073653327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.013793727478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.79432145770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.183584924423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.76594519769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.028376260007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.85354995270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087604755009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.86463204076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011082088058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.86583733674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001205295982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.86597111251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000133775774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.86597363520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002522687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.86603623881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062603608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.86603624003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.86603631211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.86603654720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000235097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.86603655891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.86603656024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.86603656041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.86603656040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.86603656039</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">-1452.86603656</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.447727893886e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.538905109786e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.583313077845e+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=124200130.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113926 IEndB=      113926 NGot=   939524096 MDV=   818096495</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096495 LenY=   818065078</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=  15576 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 939523676 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=124093521.</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= 15576 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 9.28D-15 1.33D-09 XBig12= 4.20D+02 1.39D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 9.28D-15 1.33D-09 XBig12= 7.43D+01 1.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 9.28D-15 1.33D-09 XBig12= 6.55D-01 1.03D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 9.28D-15 1.33D-09 XBig12= 4.79D-04 2.12D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 9.28D-15 1.33D-09 XBig12= 9.95D-08 3.13D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 9.28D-15 1.33D-09 XBig12= 1.03D-11 2.93D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.28D-15 1.33D-09 XBig12= 1.51D-15 4.40D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 352 with 75 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 143.11 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">199.195 6.819 154.671 12.160 4.965 75.468</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">351.110 25.023 305.439 36.516 12.464 122.142</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">PT1004.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-15T09:00:30.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-100.70643 -100.70091 -18.81038 -14.07834 -13.99796 -9.99125 -9.97060 -9.96716 -9.96674 -9.94313 -9.92244 -9.92151 -9.91906 -9.89013 -9.18541 -9.17977 -7.01115 -7.00562 -6.99743 -6.99716 -6.99192 -6.99133 -0.99442 -0.87735 -0.82076 -0.78901 -0.78709 -0.74785 -0.69185 -0.67377 -0.66628 -0.59860 -0.56038 -0.54708 -0.53585 -0.51084 -0.48428 -0.45185 -0.43869 -0.43498 -0.41439 -0.40345 -0.39181 -0.38858 -0.36646 -0.34709 -0.34439 -0.33758 -0.33119 -0.31954 -0.31097 -0.30800 -0.27858 -0.27548 -0.26727 -0.26330 -0.23498 -0.22003 -0.21017 -0.18957</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.05860 -0.04882 -0.03669 -0.01930 0.00583 0.00986 0.04974 0.08063 0.08800 0.11002 0.11367 0.12154 0.13322 0.13844 0.14231 0.16399 0.17124 0.17948 0.19079 0.19644 0.20493 0.21201 0.24214 0.24254 0.24633 0.25885 0.27456 0.27916 0.28332 0.29526 0.29621 0.32242 0.33256 0.33847 0.34668 0.35244 0.35640 0.36759 0.37709 0.38970 0.39181 0.40087 0.40660 0.41115 0.42099 0.43470 0.44933 0.48745 0.49537 0.50301 0.52160 0.52632 0.52988 0.54695 0.57504 0.59261 0.60196 0.63537 0.64757 0.66898 0.68349 0.70063 0.70876 0.72548 0.75478 0.76338 0.77095 0.81359 0.82200 0.83105 0.86295 0.88419 0.91115 0.92337 0.94588 0.97317 0.98147 1.00175 1.03424 1.04904 1.06971 1.07787 1.08729 1.09846 1.13598 1.15591 1.18536 1.19274 1.25158 1.25244 1.30341 1.40524 1.45982 1.65242 5.88162 5.88423 5.90430 5.91762 5.93361 5.94073 8.78440 8.86053 22.25082 22.43618 22.50380 22.53975 22.55492 22.62098 22.64021 22.64821 22.76213 31.39509 31.54306 41.47331 217.68142 217.77026</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl Cl O N N C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.049425 -0.054408 -0.218088 -0.082732 -0.244896 0.462143 -0.256310 -0.244805 -0.236632 -0.235490 -0.232298 -0.230186 -0.676719 -0.150871 0.260431 0.198393 0.256743 0.255266 0.237340 0.213507 0.224030 0.241706 0.241215 0.322084</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Cl Cl O N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.049425 -0.054408 -0.218088 -0.082732 0.077188 0.462143 -0.256310 -0.244805 0.020111 0.019776 0.226527 0.007155 0.002525 0.090344</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.42071553e-01 -1.85501636e-01 -8.75224712e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.99195128e+02 6.81902965e+00 1.54671138e+02 1.21601715e+01 4.96512399e+00 7.54684347e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.8368 -2.1196 -0.0022 0.0006 0.0022 5.7714 28.9223 38.0174 59.2566</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="66">28.8438 37.8837 59.2436 64.2190 97.8341 132.9142 162.6561 196.6011 213.7338 227.1951 232.4520 282.4484 299.6775 330.4864 348.5656 384.8313 423.6335 473.4877 498.1684 524.4279 542.1667 566.3468 715.9737 726.8624 733.6441 759.4046 782.7296 822.9425 861.7269 888.2327 935.0913 943.5883 949.9530 1014.9062 1043.1270 1065.9980 1114.0710 1132.2734 1148.7727 1157.1461 1187.4994 1243.2744 1262.7263 1340.5149 1350.3288 1359.9810 1393.3666 1420.1821 1428.0975 1457.0973 1460.1454 1482.0936 1492.0583 1543.4469 1586.5016 1673.9251 2991.5363 2996.9371 3012.3980 3069.1057 3094.4204 3107.5282 3151.4971 3168.4114 3181.8562 3556.9844</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">4.8229 3.0658 6.5222 3.6086 2.9975 7.0506 7.1653 4.7385 2.4679 2.4539 2.1389 9.8257 5.9202 2.7347 7.7983 8.4906 2.1836 2.4421 5.4270 5.8047 4.5327 5.4804 4.5961 6.9189 7.5979 1.3922 3.0387 1.0838 6.7237 1.3470 1.4861 4.3762 1.3195 2.5836 5.9396 2.4155 2.2291 1.3892 1.5339 2.5137 1.5025 1.1870 1.6893 5.2139 1.6314 1.3298 1.2529 2.6527 1.4009 1.7869 1.4289 1.0511 1.0924 6.6240 8.0376 7.6801 1.0563 1.0391 1.0890 1.1053 1.0986 1.1024 1.0866 1.0927 1.1000 1.0803</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0024 0.0026 0.0135 0.0088 0.0169 0.0734 0.1117 0.1079 0.0664 0.0746 0.0681 0.4618 0.3133 0.1760 0.5582 0.7408 0.2309 0.3226 0.7935 0.9406 0.7850 1.0357 1.3882 2.1537 2.4094 0.4731 1.0969 0.4324 2.9417 0.6261 0.7656 2.2957 0.7016 1.5679 3.8079 1.6172 1.6301 1.0494 1.1927 1.9831 1.2483 1.0810 1.5870 5.5203 1.7526 1.4492 1.4332 3.1523 1.6834 2.2353 1.7949 1.3603 1.4329 9.2972 11.9194 12.6791 5.5698 5.4987 5.8224 6.1339 6.1979 6.2724 6.3582 6.4632 6.5613 8.0531</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">0.1780 0.4201 2.6995 2.8578 3.1433 4.5297 3.0316 0.0261 0.7600 29.6609 6.8583 0.3352 1.7595 106.3072 13.6997 2.8650 64.1436 5.0724 0.5324 10.0340 1.4317 1.8016 28.0128 24.3071 68.7710 56.6627 5.9656 5.6656 54.6504 0.1328 7.2348 17.9099 1.4497 41.6626 2.7983 20.7263 8.9193 2.9956 13.3935 35.6923 9.8807 4.5929 4.4341 26.4654 14.6906 0.2870 28.4343 29.3887 120.8269 5.6797 23.3084 6.8820 15.4854 22.5575 41.9738 745.2601 42.9825 27.5573 40.1935 3.7220 23.5893 37.7304 1.5869 2.2887 10.4235 75.3684</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">17 17 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
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               </property>
               <property>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H10Cl2N2O/c1-2-14-13-6-12-9-7(10)4-3-5-8(9)11/h3-6,13H,2H2,1H3">
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               </formula>
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         </module>
      </module>
   </module>
</module>
