<?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">000250394</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.75455"
                        y3="2.00221"
                        z3="-0.48959"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.85154"
                        y3="-1.62117"
                        z3="1.28254"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-0.87685"
                        y3="-0.64091"
                        z3="-0.45581"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.5783"
                        y3="0.63853"
                        z3="-1.25137"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.40493"
                        y3="-1.65441"
                        z3="-1.42612"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.02856"
                        y3="-1.21401"
                        z3="0.73239"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.36034"
                        y3="0.13152"
                        z3="0.52957"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.80388"
                        y3="-0.12671"
                        z3="1.38419"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.38328"
                        y3="0.90269"
                        z3="0.39812"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.64124"
                        y3="0.32979"
                        z3="-0.20231"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.28066"
                        y3="1.58409"
                        z3="-0.41508"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.40471"
                        y3="1.44171"
                        z3="0.54116"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.48812"
                        y3="-0.94654"
                        z3="-0.33427"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.13984"
                        y3="0.38244"
                        z3="2.12524"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.62652"
                        y3="-0.57885"
                        z3="1.98378"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.10877"
                        y3="0.41638"
                        z3="-0.28637"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.9671"
                        y3="1.66604"
                        z3="0.94849"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.41993"
                        y3="0.6969"
                        z3="-1.25101"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.51325"
                        y3="-0.27831"
                        z3="1.47364"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.63749"
                        y3="-1.99375"
                        z3="0.41843"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.69736"
                        y3="2.28372"
                        z3="-1.16876"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.55363"
                        y3="2.12742"
                        z3="0.21963"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.83005"
                        y3="1.10009"
                        z3="1.50377"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.74753"
                        y3="2.31033"
                        z3="0.74196"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.9591"
                        y3="-1.73459"
                        z3="-0.91954"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.45233"
                        y3="-0.74392"
                        z3="-0.84045"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <formula concise="C6H13Cl2N2O2P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">233.9561609999999</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/C6H13Cl2N2O2P/c7-4-6(5-8)10-13(11)9-2-1-3-12-13/h6,9-10H,1-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,11,12,13,10,1,2,6,7,5,4,3/E:(4,5)(7,8)/CRV:11.1,13.4/rA:26ClClP4OO1NNCCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s8;s7;s4s9;s1s10;s2s10;s8;s8;s9;s9;s10;s7;s6;s11;s11;s12;s12;s13;s13;/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-25204.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=000250394.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000250394</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">35 35 31 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 3 1 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 3 3 3 4 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">12 13 4 5 6 7 11 8 20 10 19 9 14 15 11 16 17 12 13 18 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.7885 1.7892 1.6619 1.4803 1.7512 1.7602 1.4446 1.486 1.038 1.4885 1.0405 1.5387 1.1177 1.1139 1.5302 1.1097 1.1075 1.5401 1.5374 1.1329 1.1096 1.1075 1.1064 1.1076 1.1151 1.1077</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">4 4 4 5 5 6 3 3 3 8 3 3 10 6 6 6 9 9 14 8 8 8 11 11 16 7 7 7 12 12 13 4 4 4 9 9 21 1 1 1 10 10 23 2 2 2 10 10 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">3 3 3 3 3 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">5 6 7 6 7 7 11 8 20 20 10 19 19 9 14 15 14 15 15 11 16 17 16 17 17 12 13 18 13 18 18 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">110.3569 107.4072 103.109 115.4894 116.3156 103.0635 115.5955 113.6593 115.2417 112.1015 112.8323 116.0006 111.8472 113.8834 108.3083 108.9316 110.1108 109.7811 105.4728 111.5399 110.3829 109.9473 109.7827 109.6966 105.3055 106.5821 113.9313 109.281 111.5756 108.0432 107.2873 111.5028 101.6595 109.4942 111.7873 112.763 109.0538 108.7952 107.9406 107.8501 112.8072 111.0752 108.2103 110.3251 107.7094 107.7641 111.7412 111.5222 107.6016</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">5 6 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 3 3 3 3 20 20 20 3 3 3 19 19 19 6 6 6 14 14 14 15 15 15 8 8 8 16 16 16 17 17 17 7 7 7 13 13 13 18 18 18 7 7 7 12 12 12 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 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="66">11 11 11 8 20 8 20 8 20 10 19 10 19 10 19 9 21 22 9 14 15 9 14 15 12 13 18 12 13 18 11 16 17 11 16 17 11 16 17 4 21 22 4 21 22 4 21 22 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">169.8548 43.1729 -65.262 -37.4759 93.8766 -161.0727 -29.7202 70.9907 -157.6567 -85.9934 143.1179 34.9134 -95.9754 162.3304 31.4416 -57.4512 -176.7017 68.0429 47.2433 -75.6173 170.1424 -85.6323 151.5071 37.2668 159.0191 -77.482 42.4968 -68.0389 55.46 175.4388 -59.4823 62.8501 178.5984 62.3873 -175.2803 -59.532 178.084 -59.5836 56.1647 63.6174 176.6588 -60.0437 -59.0593 53.9821 177.2796 -174.3186 -61.2771 62.0203 -166.6092 73.649 -48.0439 68.4394 -51.3025 -172.9954 -49.2641 -169.0059 69.3012 -57.4912 62.3066 -177.2148 63.2558 -176.9464 -56.4678 -178.5867 -58.7889 61.6897</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">151</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 6786 NPrTT= 32187 LenC2= 6071 LenP2D= 19110.</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= 180 RedAO= T EigKep= 4.09D-03 NBF= 180</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 151</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="72">0.00160 0.00400 0.00416 0.00613 0.00645 0.00815 0.01116 0.01543 0.01995 0.03290 0.03646 0.03687 0.04818 0.04966 0.05019 0.05173 0.05523 0.05624 0.05809 0.06063 0.06117 0.06248 0.07257 0.08106 0.08208 0.08660 0.09316 0.11032 0.11806 0.12294 0.12870 0.13460 0.13957 0.14820 0.15687 0.15972 0.16056 0.16362 0.16754 0.17992 0.18125 0.19604 0.20216 0.22050 0.22839 0.24039 0.24680 0.27084 0.27908 0.28285 0.29067 0.29280 0.29481 0.29705 0.30756 0.31839 0.32110 0.32200 0.32633 0.32724 0.32855 0.32873 0.32877 0.32910 0.33067 0.33440 0.34976 0.36795 0.38885 0.41356 0.41643 0.73310</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.64124841D-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">0.00286931 0.00000501 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000387 0.00000167 0.00000167</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="141">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="141">3.57356 3.58986 3.31173 3.00368 3.26561 3.30583 2.82098 2.81258 1.93040 2.79574 1.94360 2.92896 2.09260 2.08568 2.91496 2.08972 2.09353 2.90744 2.90474 2.09591 2.08233 2.09676 2.07953 2.07539 2.07790 2.07699 1.94720 1.84310 1.76287 2.02987 2.06956 1.77894 2.01809 2.08739 2.02179 2.06325 2.09021 2.00883 1.99291 1.96090 1.90448 1.88090 1.91119 1.93087 1.87314 1.95622 1.91729 1.90640 1.90748 1.89130 1.88358 1.87222 1.96388 1.88233 1.99653 1.88740 1.85735 1.95850 1.81126 1.90215 1.95007 1.92811 1.90990 1.93256 1.84563 1.84882 1.95749 1.92893 1.94575 1.91893 1.83909 1.84076 1.93778 1.96126 1.95917 2.85659 0.63594 -1.21124 -0.57998 2.06510 -2.74968 -0.10461 1.25544 -2.38267 -1.16916 2.63414 0.96300 -1.51688 -3.06686 0.73645 -0.93778 -3.04599 1.20348 0.79800 -1.32503 2.92953 -1.83545 2.32470 0.29608 2.45349 -1.61900 0.42415 -1.34415 0.86654 2.90969 -1.02822 1.09591 -3.12445 1.09098 -3.06808 -1.00525 -3.13113 -1.00701 1.05582 1.12108 -3.13605 -1.00544 -1.00866 1.01740 -3.13517 -3.05710 -1.03105 1.09957 -3.03620 1.18985 -0.99308 1.05572 -1.00141 3.09885 -1.01021 -3.06734 1.03292 -1.02999 0.99822 -3.07449 1.11234 3.14055 -0.93216 -3.08794 -1.05974 1.15074</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="141">0.00012 0.00017 0.00008 -0.00008 -0.00008 -0.00002 0.00010 0.00004 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00008 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00003 0.00003 -0.00004 0.00002 -0.00004 0.00000 0.00005 -0.00005 -0.00005 0.00008 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00004 0.00005 -0.00003 0.00002 -0.00002 -0.00003 0.00003 0.00003 -0.00002 0.00004 0.00003 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00002 -0.00005 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="141">0.00052 0.00049 -0.00005 0.00064 -0.00045 0.00026 0.00022 -0.00010 -0.00009 0.00017 0.00020 -0.00003 0.00013 0.00006 -0.00008 -0.00001 -0.00005 -0.00026 -0.00019 0.00017 0.00002 -0.00003 -0.00007 0.00000 0.00004 -0.00008 -0.00038 -0.00002 0.00038 0.00052 -0.00077 0.00033 -0.00064 0.00032 0.00120 0.00014 -0.00013 -0.00038 -0.00024 -0.00001 0.00033 0.00007 -0.00008 -0.00019 -0.00011 -0.00020 0.00011 0.00001 -0.00004 0.00016 -0.00003 -0.00030 -0.00009 0.00013 0.00039 0.00002 -0.00015 -0.00029 -0.00018 0.00015 0.00019 0.00015 -0.00002 0.00004 -0.00005 -0.00058 0.00024 0.00024 0.00004 -0.00009 -0.00016 -0.00040 -0.00003 0.00039 0.00022 0.00131 0.00091 0.00043 0.00008 0.00364 0.00024 0.00380 0.00060 0.00417 -0.00201 -0.00078 -0.00264 -0.00141 -0.00219 -0.00096 -0.00154 -0.00149 -0.00144 -0.00076 -0.00088 -0.00096 -0.00472 -0.00483 -0.00491 0.00109 0.00131 0.00116 -0.00019 0.00003 -0.00012 0.00038 0.00027 0.00030 0.00073 0.00062 0.00065 0.00043 0.00032 0.00035 0.00102 0.00073 0.00093 0.00104 0.00074 0.00095 0.00101 0.00072 0.00092 0.00028 0.00016 -0.00027 0.00035 0.00023 -0.00019 0.00029 0.00016 -0.00026 0.00028 0.00002 0.00060 0.00011 -0.00015 0.00043 0.00027 0.00000 0.00059</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="141">0.00021 0.00037 0.00001 -0.00029 -0.00025 -0.00005 0.00015 0.00007 -0.00008 -0.00001 -0.00009 -0.00009 0.00001 0.00000 -0.00012 0.00002 0.00002 -0.00001 -0.00012 -0.00008 -0.00001 -0.00001 0.00005 -0.00001 -0.00002 0.00004 0.00012 -0.00034 0.00006 0.00019 -0.00018 0.00011 -0.00006 0.00039 0.00037 0.00016 -0.00040 0.00046 -0.00023 -0.00004 0.00018 -0.00006 0.00009 -0.00010 -0.00008 0.00017 -0.00006 -0.00007 -0.00014 0.00019 -0.00010 0.00002 -0.00008 -0.00033 0.00006 0.00022 0.00010 -0.00026 0.00010 -0.00014 0.00006 0.00021 0.00001 -0.00019 -0.00024 0.00009 0.00009 0.00019 0.00003 0.00003 -0.00005 -0.00004 0.00015 -0.00003 -0.00008 0.00087 0.00079 0.00075 -0.00018 0.00176 -0.00019 0.00175 -0.00018 0.00176 -0.00158 -0.00125 -0.00149 -0.00115 -0.00127 -0.00093 -0.00083 -0.00083 -0.00083 -0.00050 -0.00071 -0.00068 -0.00254 -0.00276 -0.00273 0.00023 0.00027 0.00013 0.00015 0.00018 0.00005 0.00063 0.00053 0.00033 0.00090 0.00080 0.00060 0.00080 0.00070 0.00050 0.00011 0.00012 0.00032 0.00017 0.00017 0.00037 0.00026 0.00026 0.00046 -0.00087 -0.00051 -0.00076 -0.00082 -0.00046 -0.00071 -0.00113 -0.00077 -0.00102 -0.00019 -0.00014 -0.00015 -0.00018 -0.00013 -0.00014 0.00019 0.00024 0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="141">0.00073 0.00086 -0.00004 0.00035 -0.00070 0.00020 0.00037 -0.00003 -0.00017 0.00016 0.00010 -0.00012 0.00015 0.00006 -0.00020 0.00001 -0.00003 -0.00027 -0.00032 0.00009 0.00001 -0.00004 -0.00003 -0.00001 0.00003 -0.00004 -0.00026 -0.00036 0.00044 0.00071 -0.00094 0.00044 -0.00070 0.00071 0.00158 0.00030 -0.00054 0.00008 -0.00047 -0.00005 0.00051 0.00002 0.00001 -0.00029 -0.00019 -0.00002 0.00005 -0.00007 -0.00018 0.00035 -0.00014 -0.00028 -0.00017 -0.00019 0.00045 0.00024 -0.00005 -0.00055 -0.00008 0.00001 0.00024 0.00036 -0.00002 -0.00016 -0.00028 -0.00049 0.00033 0.00043 0.00008 -0.00006 -0.00021 -0.00044 0.00013 0.00036 0.00014 0.00218 0.00171 0.00118 -0.00010 0.00541 0.00004 0.00555 0.00042 0.00593 -0.00359 -0.00202 -0.00413 -0.00256 -0.00346 -0.00189 -0.00236 -0.00232 -0.00227 -0.00126 -0.00159 -0.00164 -0.00726 -0.00759 -0.00764 0.00132 0.00157 0.00129 -0.00004 0.00021 -0.00007 0.00101 0.00080 0.00063 0.00163 0.00142 0.00125 0.00123 0.00102 0.00085 0.00113 0.00084 0.00124 0.00121 0.00092 0.00132 0.00127 0.00098 0.00138 -0.00059 -0.00035 -0.00102 -0.00047 -0.00023 -0.00090 -0.00085 -0.00060 -0.00128 0.00010 -0.00012 0.00046 -0.00007 -0.00028 0.00029 0.00046 0.00025 0.00082</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="141">3.57429 3.59072 3.31169 3.00404 3.26491 3.30604 2.82135 2.81255 1.93023 2.79590 1.94371 2.92884 2.09275 2.08575 2.91476 2.08973 2.09350 2.90717 2.90442 2.09600 2.08234 2.09672 2.07951 2.07539 2.07793 2.07695 1.94694 1.84274 1.76331 2.03058 2.06862 1.77938 2.01739 2.08810 2.02337 2.06355 2.08967 2.00891 1.99243 1.96085 1.90499 1.88092 1.91120 1.93058 1.87294 1.95620 1.91734 1.90633 1.90729 1.89166 1.88345 1.87194 1.96371 1.88214 1.99698 1.88764 1.85729 1.95796 1.81118 1.90216 1.95032 1.92847 1.90988 1.93241 1.84535 1.84833 1.95782 1.92936 1.94582 1.91887 1.83888 1.84032 1.93791 1.96162 1.95931 2.85877 0.63764 -1.21005 -0.58007 2.07051 -2.74964 -0.09906 1.25587 -2.37674 -1.17275 2.63212 0.95887 -1.51944 -3.07032 0.73455 -0.94015 -3.04831 1.20121 0.79674 -1.32662 2.92789 -1.84271 2.31711 0.28844 2.45482 -1.61743 0.42544 -1.34419 0.86675 2.90962 -1.02720 1.09671 -3.12382 1.09261 -3.06666 -1.00400 -3.12990 -1.00599 1.05667 1.12221 -3.13521 -1.00419 -1.00745 1.01831 -3.13385 -3.05583 -1.03007 1.10095 -3.03679 1.18950 -0.99410 1.05525 -1.00164 3.09795 -1.01105 -3.06794 1.03164 -1.02989 0.99810 -3.07403 1.11227 3.14026 -0.93187 -3.08749 -1.05950 1.15156</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">0.000173 0.000032 0.008950 0.002869</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">-8.159956e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 3 3 3 4 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">12 13 4 5 6 7 11 8 20 10 19 9 14 15 11 16 17 12 13 18 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.891 1.8997 1.7525 1.5895 1.7281 1.7494 1.4928 1.4884 1.0215 1.4794 1.0285 1.5499 1.1074 1.1037 1.5425 1.1058 1.1078 1.5386 1.5371 1.1091 1.1019 1.1096 1.1004 1.0982 1.0996 1.0991</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">4 4 4 5 5 6 3 3 3 8 3 3 10 6 6 6 9 9 14 8 8 8 11 11 16 7 7 7 12 12 13 4 4 4 9 9 21 1 1 1 10 10 23 2 2 2 10 10 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">3 3 3 3 3 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">5 6 7 6 7 7 11 8 20 20 10 19 19 9 14 15 14 15 15 11 16 17 16 17 17 12 13 18 13 18 18 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">111.5663 105.6019 101.0051 116.3028 118.5772 101.9256 115.6281 119.5986 115.8402 118.2154 119.7602 115.0975 114.1851 112.3513 109.1189 107.7676 109.5034 110.6308 107.3227 112.0833 109.8525 109.2285 109.2903 108.3637 107.9214 107.2701 112.5219 107.8497 114.3926 108.1403 106.4181 112.2141 103.7775 108.9849 111.7309 110.4724 109.4292 110.7276 105.7466 105.9296 112.1559 110.5195 111.4831 109.9465 105.3719 105.468 111.0269 112.3721 112.2522</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">5 6 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 3 3 3 3 20 20 20 3 3 3 19 19 19 6 6 6 14 14 14 15 15 15 8 8 8 16 16 16 17 17 17 7 7 7 13 13 13 18 18 18 7 7 7 12 12 12 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 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="65">11 11 11 8 20 8 20 8 20 10 19 10 19 10 19 9 21 22 9 14 15 9 14 15 12 13 18 12 13 18 11 16 17 11 16 17 11 16 17 4 21 22 4 21 22 4 21 22 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">163.6704 36.4365 -69.3987 -33.2302 118.3213 -157.5453 -5.9938 71.9317 -136.5168 -66.988 150.9252 55.1759 -86.9109 -175.7179 42.1953 -53.731 -174.5225 68.9545 45.7221 -75.9187 167.8497 -105.1637 133.1955 16.9639 140.5749 -92.762 24.302 -77.0142 49.6489 166.7128 -58.9125 62.7909 -179.0177 62.5086 -175.788 -57.5966 -179.4005 -57.6972 60.4942 64.2331 -179.6825 -57.6073 -57.7919 58.2925 -179.6322 -175.1591 -59.0747 63.0005 -173.9615 68.1736 -56.8991 60.4884 -57.3765 177.5508 -57.8806 -175.7455 59.1818 -59.014 57.1935 -176.1554 63.7325 179.94 -53.4089 -176.9262 -60.7187</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.754545"
                                 y3="2.002214"
                                 z3="-0.489594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.851542"
                                 y3="-1.621165"
                                 z3="1.282536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-0.876845"
                                 y3="-0.640914"
                                 z3="-0.455814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.578296"
                                 y3="0.638533"
                                 z3="-1.251368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.404928"
                                 y3="-1.654406"
                                 z3="-1.426116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.028556"
                                 y3="-1.21401"
                                 z3="0.732391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.360342"
                                 y3="0.13152"
                                 z3="0.529567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.803883"
                                 y3="-0.126705"
                                 z3="1.384187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.383279"
                                 y3="0.902687"
                                 z3="0.398121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.641235"
                                 y3="0.329788"
                                 z3="-0.202313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.280664"
                                 y3="1.584085"
                                 z3="-0.415083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.404709"
                                 y3="1.441709"
                                 z3="0.541159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.488117"
                                 y3="-0.946544"
                                 z3="-0.334272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.139836"
                                 y3="0.382442"
                                 z3="2.125243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.62652"
                                 y3="-0.578846"
                                 z3="1.983781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.108775"
                                 y3="0.416379"
                                 z3="-0.286369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.967096"
                                 y3="1.666041"
                                 z3="0.948488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.419929"
                                 y3="0.696899"
                                 z3="-1.25101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.513247"
                                 y3="-0.278312"
                                 z3="1.473638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.637494"
                                 y3="-1.993753"
                                 z3="0.418426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.697364"
                                 y3="2.283723"
                                 z3="-1.168764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.55363"
                                 y3="2.127424"
                                 z3="0.219629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.830048"
                                 y3="1.10009"
                                 z3="1.503767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.747532"
                                 y3="2.310334"
                                 z3="0.741962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.959096"
                                 y3="-1.734589"
                                 z3="-0.919539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.452325"
                                 y3="-0.743924"
                                 z3="-0.840452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C6H13Cl2N2O2P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">233.9561609999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H13Cl2N2O2P/c7-4-6(5-8)10-13(11)9-2-1-3-12-13/h6,9-10H,1-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,11,12,13,10,1,2,6,7,5,4,3/E:(4,5)(7,8)/CRV:11.1,13.4/rA:26ClClP4OO1NNCCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s8;s7;s4s9;s1s10;s2s10;s8;s8;s9;s9;s10;s7;s6;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.133368 0.000000 5.332639 4.228903 0.000000 5.556898 5.581252 1.661904 0.000000 5.616864 4.235859 1.480323 2.581646 0.000000 6.729161 4.927859 1.751202 2.751354 2.736653 0.000000 4.007343 3.137665 1.760188 2.680878 2.756785 2.749258 0.000000 7.145371 5.850434 2.713575 3.005629 3.998332 1.486002 3.287761 0.000000 7.276368 6.784174 3.064983 2.459381 4.328642 2.535235 3.824484 1.538725 0.000000 2.710280 2.734198 2.710581 3.400179 3.101855 4.089542 1.488504 4.741776 5.092590 0.000000 6.050135 6.284511 2.631157 1.444563 3.876648 3.034731 3.158674 2.537308 1.530152 4.123084 0.000000 1.788484 3.182844 4.012464 4.441010 4.620623 5.171388 2.428202 5.504548 5.814792 1.540134 4.784077 0.000000 3.212964 1.789206 3.380999 4.459736 3.172208 4.648617 2.536901 5.624100 6.199141 1.537415 5.399249 2.545013 0.000000 6.648666 5.444121 3.050288 3.432552 4.446437 2.121575 2.976581 1.117745 2.190834 4.440359 2.813723 4.927906 5.406789 0.000000 8.201194 6.598747 3.676437 4.017888 4.812783 2.126711 4.302839 1.113856 2.183672 5.775281 3.499164 6.522233 6.549607 1.776039 0.000000 8.024212 7.420179 3.404696 2.717333 4.393820 2.832552 4.551912 2.188251 1.109670 5.751276 2.173038 6.645418 6.736382 3.113478 2.525198 0.000000 7.861605 7.577014 4.104115 3.406098 5.417855 3.478409 4.610528 2.181017 1.107454 5.879055 2.170275 6.388751 7.081020 2.524135 2.495464 1.762555 0.000000 2.781013 3.720456 2.774392 2.998793 2.981510 4.413332 2.147751 5.046105 5.082597 1.132922 3.896186 2.176328 2.163871 4.916289 6.128462 5.619234 5.898904 0.000000 4.422792 2.703220 2.405540 3.555392 3.338451 2.808156 1.040487 3.321797 4.211224 2.109728 3.852496 2.721326 2.759562 2.810700 4.181894 4.994328 4.912206 3.032625 0.000000 7.592787 5.569113 2.386285 3.292270 2.915792 1.037969 3.676433 2.108613 2.990982 4.908328 3.690933 6.102563 5.285366 2.967691 2.330337 2.910350 3.929745 5.146776 3.739436 0.000000 6.493662 7.214387 3.517967 1.991428 4.564028 4.036809 4.106808 3.512701 2.198379 4.855443 1.109580 5.446464 6.166053 3.843981 4.358460 2.501535 2.544898 4.413261 4.884090 4.562845 0.000000 5.356808 5.881091 2.928815 2.093140 4.281382 3.413746 2.782622 2.828502 2.208949 3.690080 1.107545 4.030141 5.108014 2.649522 3.838359 3.116484 2.562992 3.612649 3.410584 4.265956 1.805600 0.000000 2.375292 2.730318 4.540056 5.218937 5.161059 5.436553 2.826065 5.767192 6.314020 2.217510 5.480476 1.106450 2.772006 5.059743 6.688536 7.198563 6.843230 3.120864 2.696009 6.375253 6.252655 4.681993 0.000000 2.374820 4.119192 4.126971 4.222489 5.005278 5.165262 2.591648 5.202595 5.331502 2.196706 4.253534 1.107571 3.509131 4.554324 6.226549 6.240261 5.754541 2.585040 2.959712 6.152909 4.838252 3.347231 1.793566 0.000000 4.167995 2.378752 3.074691 4.272582 2.419020 4.347556 2.852768 5.529775 6.101838 2.208416 5.407739 3.524355 1.115085 5.527546 6.400321 6.468897 7.083330 2.512510 3.152542 4.794367 6.155612 5.343416 3.829670 4.377984 0.000000 2.784908 2.374357 4.347444 5.233277 4.006293 5.721440 3.493381 6.668592 7.139389 2.200029 6.202236 2.789864 1.107687 6.429332 7.623227 7.669651 8.003502 2.524908 3.769614 6.342928 6.862442 5.867538 3.046798 3.839120 1.793713 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8332330 0.3180316 0.2716136</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="180">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="180">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   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="180">0.74381 1.22407 0.97367 1.01212 1.08116 0.92214 1.79184 1.80103 1.79581 0.22816 0.22760 0.22790 0.78514 0.89986 0.83511 0.72283 0.93120 0.80821 0.74381 1.22407 0.97358 1.01226 1.07959 0.92272 1.80208 1.80006 1.78662 0.22755 0.22765 0.22843 0.91291 0.88770 0.72059 0.95420 0.91826 0.60278 0.74218 1.22740 0.95295 1.02805 1.01183 0.22261 1.83139 1.83190 1.83158 0.16498 0.16500 0.16521 0.58750 0.58238 0.58183 0.29472 0.22607 0.22281 1.13233 0.85940 0.93247 0.94612 1.21725 1.08346 1.14787 0.42609 0.30017 0.40631 1.13251 0.85918 0.95378 0.99583 1.17940 1.10473 1.12179 0.46145 0.39849 0.40328 1.15934 0.83102 0.81888 0.83254 1.01983 0.97132 1.06632 0.32169 0.24714 0.36484 1.15935 0.83101 0.81293 0.86138 0.93709 1.16682 0.94894 0.23583 0.51058 0.23137 1.17433 0.81428 0.72878 0.63102 0.89892 0.84094 0.88412 0.19754 0.14039 0.11176 1.17425 0.81428 0.72534 0.60281 0.88457 0.89724 0.89761 0.11521 0.13825 0.12015 1.17442 0.81415 0.73147 0.53617 0.78837 0.87458 0.90532 -0.00585 -0.00710 0.24483 1.17439 0.81417 0.74650 0.61163 0.87786 0.82801 0.89004 0.09850 0.09730 0.16559 1.17437 0.81405 0.72746 0.79372 0.82525 0.91606 0.88594 0.14376 0.20013 0.14992 1.17436 0.81410 0.72738 0.78864 0.95925 0.90448 0.77020 0.24348 0.17207 0.05627 0.50930 0.26052 0.51094 0.25064 0.50851 0.26325 0.50862 0.27819 0.49953 0.21287 0.47941 0.19246 0.48395 0.18650 0.51291 0.25200 0.51091 0.26782 0.50552 0.22224 0.50639 0.20616 0.49787 0.16573 0.50465 0.21304</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.5365 2.3930 3.2317</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0622</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.8536 -104.3584 -104.5894</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.6674 -6.1702 0.2774</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.7469 -3.7579 -3.9889 -2.6674 -6.1702 0.2774</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-202.9041 -5.2506 -2.5806 -65.7195 -20.5869 -3.9302 -31.0307 6.2359 -1.2026 11.2769</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3640.5218 -1116.1999 -575.6030 -116.9212 -78.5657 -91.3396 71.5227 -27.7529 65.3889 -802.8675 -687.0850 -294.8671 48.8963 -7.8349 -29.0657</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="3.541928"
                                 y3="2.286664"
                                 z3="-0.342944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.156321"
                                 y3="-1.558794"
                                 z3="1.309314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-0.961505"
                                 y3="-0.850756"
                                 z3="-0.495754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.485616"
                                 y3="0.6221"
                                 z3="-1.287731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.695895"
                                 y3="-2.015311"
                                 z3="-1.544425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.146304"
                                 y3="-1.171259"
                                 z3="0.720719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.382053"
                                 y3="-0.258607"
                                 z3="0.455306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.819787"
                                 y3="-0.035922"
                                 z3="1.408197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.289562"
                                 y3="1.058631"
                                 z3="0.416443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.602532"
                                 y3="0.230703"
                                 z3="-0.222749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.118481"
                                 y3="1.642251"
                                 z3="-0.400479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.08806"
                                 y3="1.470026"
                                 z3="0.548926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.663709"
                                 y3="-0.868601"
                                 z3="-0.390602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.121902"
                                 y3="0.407501"
                                 z3="2.144791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.676691"
                                 y3="-0.443877"
                                 z3="1.97161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.044396"
                                 y3="0.640069"
                                 z3="-0.27486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.765728"
                                 y3="1.883553"
                                 z3="0.982217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.317969"
                                 y3="0.550567"
                                 z3="-1.245895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.56232"
                                 y3="-0.776417"
                                 z3="1.325484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.659336"
                                 y3="-2.049106"
                                 z3="0.622261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.458028"
                                 y3="2.423522"
                                 z3="-1.099442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.345244"
                                 y3="2.062361"
                                 z3="0.275339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.458983"
                                 y3="1.214711"
                                 z3="1.553018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.29658"
                                 y3="2.230093"
                                 z3="0.59377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.258817"
                                 y3="-1.726134"
                                 z3="-0.947174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.594707"
                                 y3="-0.487268"
                                 z3="-0.833139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C6H13Cl2N2O2P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">233.9561609999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H13Cl2N2O2P/c7-4-6(5-8)10-13(11)9-2-1-3-12-13/h6,9-10H,1-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,11,12,13,10,1,2,6,7,5,4,3/E:(4,5)(7,8)/CRV:11.1,13.4/rA:26ClClP4OO1NNCCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s8;s7;s4s9;s1s10;s2s10;s8;s8;s9;s9;s10;s7;s6;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.203118 0.000000 5.490689 4.551492 0.000000 5.379553 5.748784 1.752490 0.000000 6.157085 4.815787 1.589480 2.765047 0.000000 6.741260 5.349248 1.728085 2.772456 2.819040 0.000000 4.135265 3.180626 1.749372 2.702222 2.871742 2.701104 0.000000 6.995164 6.167883 2.782480 3.079129 4.140878 1.488353 3.348039 0.000000 6.982405 7.014096 3.146063 2.519720 4.474509 2.524288 3.900946 1.549939 0.000000 2.828901 2.822016 2.796135 3.289990 3.474791 4.112104 1.479443 4.721014 5.002660 0.000000 5.697263 6.402626 2.750046 1.492797 4.087802 3.028811 3.255503 2.565035 1.542531 3.983716 0.000000 1.891048 3.300473 3.972056 4.106512 4.927484 4.993569 2.430514 5.205111 5.394962 1.538552 4.315787 0.000000 3.275551 1.899670 3.626783 4.499325 3.732720 4.945995 2.508707 5.830760 6.309277 1.537121 5.401280 2.585200 0.000000 6.465219 5.694205 3.146778 3.497588 4.638300 2.126278 3.093194 1.107356 2.185083 4.416776 2.828961 4.625962 5.564057 0.000000 8.057386 6.954979 3.691297 4.069450 4.870015 2.106157 4.336693 1.103697 2.196804 5.756776 3.522322 6.238542 6.779463 1.781068 0.000000 7.763261 7.693824 3.431555 2.752015 4.458171 2.806214 4.575391 2.188450 1.105834 5.661986 2.174694 6.242953 6.876638 3.099158 2.521264 0.000000 7.437768 7.737668 4.186229 3.455842 5.568567 3.467390 4.697933 2.181891 1.107850 5.744743 2.164139 5.884350 7.127177 2.496492 2.530564 1.790015 0.000000 2.962321 3.789200 2.778924 2.804809 3.275439 4.339751 2.103517 4.950676 4.924513 1.109106 3.703470 2.158663 2.134615 4.832177 6.023942 5.450309 5.708354 0.000000 4.587394 2.709468 2.375810 3.602607 3.369620 2.803263 1.028510 3.463210 4.362425 2.119754 4.001949 2.824435 2.714643 3.045977 4.300846 5.078323 5.091687 2.990632 0.000000 7.627988 5.876590 2.359795 3.487267 2.924170 1.021525 3.533243 2.167107 3.177669 4.906637 3.868415 5.909944 5.545656 2.939703 2.330776 3.155135 4.101156 5.105611 3.534590 0.000000 6.049007 7.292589 3.650331 2.055763 4.796495 4.041362 4.204416 3.531004 2.202790 4.697360 1.101919 4.928812 6.129659 3.834367 4.374755 2.525313 2.516933 4.217530 5.024179 4.796790 0.000000 4.931231 5.869067 3.037777 2.130080 4.512272 3.361005 2.898764 2.803647 2.192659 3.506058 1.109557 3.494751 5.010561 2.614692 3.820237 3.100170 2.527923 3.419411 3.577746 4.330283 1.805200 0.000000 2.432391 2.870192 4.490363 4.897030 5.475441 5.253022 2.772955 5.426829 5.861905 2.203435 4.995210 1.100441 2.856529 4.688954 6.369665 6.779770 6.286509 3.094659 2.759293 6.141336 5.716097 4.101599 0.000000 2.433561 4.280923 3.972108 3.723749 5.154153 4.841360 2.655026 4.768920 4.736715 2.181254 3.605099 1.098250 3.527029 4.172953 5.812228 5.639922 5.089003 2.491110 3.180197 5.827661 4.123283 2.666228 1.817233 0.000000 4.256057 2.434185 3.367572 4.432939 3.028309 4.742873 2.764567 5.847804 6.356011 2.187399 5.550282 3.533117 1.099579 5.770905 6.737488 6.766196 7.283374 2.481491 2.990826 5.172588 6.284223 5.369961 3.865177 4.353406 0.000000 2.817406 2.435253 4.583124 5.219869 4.609784 5.986779 3.468937 6.809775 7.165502 2.203820 6.112493 2.830387 1.099096 6.507558 7.793699 7.741993 7.943068 2.535943 3.733448 6.608372 6.721549 5.668549 3.143302 3.834255 1.825485 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7450939 0.3139432 0.2633999</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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 6786 NPrTT= 32187 LenC2= 6053 LenP2D= 18994.</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= 180 RedAO= T EigKep= 3.96D-03 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26.</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">-1756.44153481225</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.32074711473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.120787697518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.66072308440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.339975969667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.76517094413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104447859736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.83881466223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073643718100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.84078971098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001975048745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.84129894264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000509231661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.84140316192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104219278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.84140733204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004170118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.84156001127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000152679232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.84155918833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000822941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.84156058631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001397983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.84156062598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.84156068107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.84156068251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.84156068263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.84156068262</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">-1756.84156068263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-1756.84156068</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">1.751642329992e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.638511723926e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.888607524442e+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=135772937.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117962 IEndB=      117962 NGot=   939524096 MDV=   806715940</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   806715940 LenY=   806683099</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=  16290 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">-1.78480491e+00 9.41493396e-01 1.27143014e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">17 17 15 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030692808 0.014384177 -0.018586835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009036301 -0.016439460 0.034081795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014430337 0.032275756 0.085681302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002694056 0.012210005 -0.022373966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037122432 -0.082636873 -0.078755709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009449678 0.001121481 -0.002890223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000612165 -0.006669837 0.003569897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006145896 0.002209366 0.022053502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008462698 0.003500627 0.000790836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001701083 0.012419435 -0.003046319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014619509 0.026975317 -0.007865037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024384456 -0.000390207 0.018259781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004002625 -0.000986968 -0.041819355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003588484 -0.001451565 -0.005354753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005019107 0.000045745 -0.003322527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003080912 -0.001085481 -0.000520470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002688949 0.001202568 0.001454944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000242343 -0.005439153 0.014254449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003745690 0.000915845 -0.008255073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011400723 0.003375808 -0.000266753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001060530 0.001706844 0.007584349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001174976 -0.000782506 0.002954930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001892040 -0.002175026 -0.003395582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000573555 -0.005112120 -0.003367239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000271831 0.008322383 0.006009310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003389066 0.002503838 0.003124746</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.085681302</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020293046</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.87296928788</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.87298705874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017770865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.87298427532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002783423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.87298764435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003369034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.87298775143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.87298775844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.87298775958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.87298775960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.87298775964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</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">-1756.87298776</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.750826990717e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.582580069657e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.861183017418e+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=135772937.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117962 IEndB=      117962 NGot=   939524096 MDV=   806715940</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   806715940 LenY=   806683099</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=  16290 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="180">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180</array>
                     <array dataType="xsd:string" dictRef="x:label" size="180">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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="180">-100.697707 -100.694583 -76.503522 -18.788205 -18.740682 -14.025439 -14.025327 -9.976974 -9.968509 -9.965832 -9.963251 -9.960453 -9.923766 -9.176372 -9.173255 -7.001745 -6.998908 -6.988980 -6.988262 -6.985563 -6.985144 -6.473702 -4.690308 -4.689632 -4.689246 -0.954697 -0.889094 -0.853233 -0.840264 -0.778850 -0.766725 -0.725079 -0.686372 -0.632470 -0.626569 -0.593554 -0.554186 -0.540900 -0.491285 -0.462573 -0.461655 -0.441667 -0.438285 -0.425099 -0.420289 -0.407542 -0.391850 -0.381137 -0.367853 -0.363351 -0.355452 -0.342858 -0.336793 -0.335068 -0.299566 -0.270489 -0.266361 -0.262936 -0.262160 -0.257588 -0.249085 -0.244563 -0.227581 -0.220511 -0.044789 -0.037544 -0.023167 0.015505 0.035294 0.048567 0.067412 0.075102 0.079424 0.091784 0.096999 0.100971 0.101971 0.111451 0.130513 0.136879 0.145803 0.147915 0.157442 0.167105 0.176351 0.183057 0.186508 0.194919 0.198590 0.213937 0.248052 0.251690 0.266422 0.280034 0.283057 0.296849 0.302133 0.319952 0.334923 0.337776 0.337847 0.350505 0.368570 0.381837 0.397563 0.407500 0.418215 0.443904 0.453058 0.469436 0.518904 0.544922 0.562992 0.578141 0.600298 0.618821 0.626775 0.632269 0.672842 0.686345 0.722596 0.735263 0.741884 0.744984 0.757218 0.770680 0.778222 0.815431 0.840026 0.846740 0.863810 0.873382 0.912835 0.927253 0.956838 0.964014 0.977045 0.998019 1.014762 1.033434 1.060457 1.075522 1.095524 1.097759 1.119665 1.134978 1.150303 1.177678 1.209235 1.257025 1.318326 1.375315 1.395724 1.581878 1.663147 4.637851 4.699738 4.755061 5.892997 5.903073 5.905830 5.912022 5.922553 5.931855 6.266151 8.649453 8.671434 22.435472 22.464896 22.545021 22.575399 22.601008 22.618943 31.439173 31.479113 41.492295 41.518399 166.629424 217.524698 217.542012</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="180">137.017146 137.017134 106.133345 29.117702 29.118759 22.047195 22.047488 15.959752 15.959628 15.957245 15.957265 15.959812 15.957319 21.398326 21.398320 20.480279 20.479894 20.496736 20.497816 20.497149 20.497804 15.607922 14.675291 14.670396 14.676383 2.413883 2.566264 2.041547 1.945985 2.362191 2.685209 1.657459 2.277921 1.622894 1.881991 1.955075 1.603772 1.479035 1.371401 1.275453 1.473497 1.442437 1.248254 1.319561 1.367729 1.347107 1.417587 1.556957 1.418425 1.727273 1.869394 2.036379 1.293215 1.660226 2.002416 2.312375 2.248974 2.327310 2.041921 2.307628 2.124032 2.176309 1.833354 2.094953 2.780887 2.419996 2.866105 2.473138 1.634195 2.181662 1.248518 2.005285 1.295839 1.638945 1.274435 1.530149 1.342313 1.377685 1.394918 1.426163 1.467755 1.227949 1.456931 1.376789 1.480271 1.479620 1.531071 1.462126 1.639255 1.403222 1.584541 1.377775 1.311809 1.555312 1.349716 1.445501 2.056499 1.542050 1.629523 1.891891 1.731521 2.233898 1.985281 2.525869 2.124590 2.284679 2.310182 2.448667 2.614853 2.354489 2.380642 2.339894 2.554603 2.492378 3.018442 2.632344 2.634564 2.324887 2.795711 3.252930 2.844452 3.194729 3.031845 2.864558 2.682941 2.698494 2.727754 2.854286 2.937994 2.842795 2.948329 3.142149 3.111504 3.091829 3.024857 3.061867 2.950687 2.808982 2.947703 2.903460 2.730810 2.666904 2.776788 2.841435 2.790013 2.949365 3.295165 2.755309 2.707143 3.147963 2.799958 3.229789 3.690636 5.034808 5.139628 11.464024 11.509721 11.533042 16.522213 16.540260 16.545616 16.546616 16.531714 16.549602 25.442002 34.766663 34.754568 57.414280 57.412545 57.396435 57.396018 57.376625 57.375515 80.072461 80.074878 105.847488 105.846212 431.472514 561.710561 561.728086</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.750826990717D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1711.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T14:26:33.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl P O O N N C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.011670 -0.024859 1.329596 -0.451466 -0.610428 -0.632922 -0.695292 -0.422079 -0.369708 -0.056367 -0.303983 -0.630664 -0.610230 0.230177 0.238411 0.228239 0.213199 0.287601 0.328130 0.329551 0.235087 0.221269 0.272232 0.287458 0.336402 0.282315</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="59">-14.02544 -14.02533 -9.97697 -9.96851 -9.96583 -9.96325 -9.96045 -9.92377 -9.17637 -9.17325 -7.00175 -6.99891 -6.98898 -6.98826 -6.98556 -6.98514 -6.47370 -4.69031 -4.68963 -4.68925 -0.95470 -0.88909 -0.85323 -0.84026 -0.77885 -0.76673 -0.72508 -0.68637 -0.63247 -0.62657 -0.59355 -0.55419 -0.54090 -0.49128 -0.46257 -0.46166 -0.44167 -0.43829 -0.42510 -0.42029 -0.40754 -0.39185 -0.38114 -0.36785 -0.36335 -0.35545 -0.34286 -0.33679 -0.33507 -0.29957 -0.27049 -0.26636 -0.26294 -0.26216 -0.25759 -0.24908 -0.24456 -0.22758 -0.22051</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="180">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="180">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   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="180">0.74383 1.22404 0.97397 1.01231 1.08169 0.92892 1.79061 1.79877 1.79804 0.22866 0.22807 0.22810 0.76449 0.86743 0.85888 0.73705 0.91516 0.88286 0.74383 1.22404 0.97392 1.01240 1.08029 0.93106 1.80108 1.80008 1.78628 0.22786 0.22800 0.22900 0.89713 0.88389 0.70933 0.95768 0.94077 0.65112 0.74221 1.22738 0.95342 1.02790 1.01578 0.25862 1.83004 1.83022 1.83023 0.16590 0.16493 0.16533 0.55970 0.56730 0.56789 0.30748 0.23051 0.21508 1.13248 0.85930 0.94237 0.95313 1.24209 1.01786 1.12579 0.47809 0.30016 0.41844 1.13273 0.85902 0.96817 0.99890 1.19860 1.03548 1.07890 0.49744 0.40543 0.41806 1.15919 0.83126 0.80388 0.80556 1.04862 0.96798 1.08127 0.37512 0.25627 0.39331 1.15929 0.83111 0.80903 0.83710 0.96061 1.13238 0.97930 0.25225 0.47968 0.28174 1.17435 0.81429 0.73308 0.62032 0.91144 0.82340 0.88146 0.17821 0.11180 0.10944 1.17428 0.81429 0.72625 0.60938 0.88194 0.89363 0.89384 0.12156 0.12713 0.12262 1.17439 0.81417 0.73539 0.51555 0.80260 0.86186 0.91950 -0.00914 -0.02699 0.22146 1.17445 0.81416 0.74677 0.62140 0.88354 0.81004 0.87463 0.10067 0.11078 0.14888 1.17450 0.81401 0.73486 0.78398 0.80114 0.87752 0.89656 0.15868 0.15171 0.18264 1.17449 0.81405 0.73520 0.78484 0.93990 0.91224 0.72715 0.19724 0.18781 0.08641 0.51318 0.25883 0.51420 0.25113 0.50958 0.25732 0.50890 0.28342 0.50780 0.20800 0.48178 0.18021 0.48619 0.16530 0.51445 0.24568 0.51237 0.28607 0.50696 0.21983 0.51036 0.21259 0.50636 0.18590 0.50619 0.20771</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl P O O N N C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.062867 -0.077773 1.340096 -0.469709 -0.592745 -0.722470 -0.722480 -0.357783 -0.364910 -0.008796 -0.285325 -0.575592 -0.559311 0.227988 0.234664 0.233106 0.207680 0.284198 0.338017 0.348505 0.239872 0.201552 0.273209 0.277045 0.307735 0.286092</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.71201227e+00 8.90776501e-01 1.46113435e+00</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">-4.3515 2.2641 3.7138</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1526</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.7046 -105.4429 -105.2277</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.5564 -10.2355 -2.4092</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.4205 -3.3178 -3.1026 -4.5564 -10.2355 -2.4092</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-197.9812 -2.7627 -1.2900 -69.2953 -18.8567 -6.8654 -29.7839 6.9899 6.6821 15.0542</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3626.5532 -1297.9035 -595.5796 -110.8566 -152.9003 -120.2886 19.9984 -70.6502 32.0951 -834.7037 -688.0866 -328.4302 28.2090 -35.8518 -36.7475</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">-1756.8729878</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.624E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.953E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.7734546,-2.4667294,-2.3067252,-3.3875991,-7.6098115,-1.7912025</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H13Cl2N2O2P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.7120123 0.8907765 1.4611344</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="3.54192773"
                        y3="2.28666431"
                        z3="-0.34294425">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000090982 0.000054915 -0.000062540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000054420 -0.000069412 0.000149059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000007327 -0.000077347 0.000124905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000047865 -0.000028065 -0.000171281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000018427 0.000095039 0.000026121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000091142 -0.000050035 -0.000160061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000076251 -0.000057167 -0.000018111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000019594 0.000044855 -0.000043109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000072384 -0.000011839 0.000009871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000170609 -0.000015945 -0.000008209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000039186 0.000045942 0.000140225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000188730 -0.000130694 0.000081991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000160458 0.000140318 -0.000183980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003017 0.000006076 0.000039601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000008511 0.000006743 0.000012033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000017002 0.000008064 -0.000008605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000024213 -0.000012304 -0.000007987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000031964 -0.000018436 -0.000014162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000052631 0.000030857 0.000020802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000024824 0.000017909 0.000067149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000018635 0.000004357 -0.000003941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005259 0.000006530 -0.000017226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000016435 0.000027548 -0.000003344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000036285 0.000032559 -0.000003922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000014333 -0.000023380 0.000008873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000007400 -0.000027086 0.000025847</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.15632071"
                        y3="-1.55879414"
                        z3="1.30931391"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-0.96150512"
                        y3="-0.85075594"
                        z3="-0.4957542"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.48561556"
                        y3="0.6220996"
                        z3="-1.28773096"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.69589547"
                        y3="-2.01531101"
                        z3="-1.54442477"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.14630395"
                        y3="-1.1712586"
                        z3="0.72071898"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.3820526"
                        y3="-0.258607"
                        z3="0.45530589"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.81978705"
                        y3="-0.03592192"
                        z3="1.40819728"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.28956178"
                        y3="1.05863145"
                        z3="0.41644282"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.60253176"
                        y3="0.2307031"
                        z3="-0.22274885"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.11848132"
                        y3="1.64225081"
                        z3="-0.4004787"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.08805974"
                        y3="1.47002594"
                        z3="0.54892641"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.66370926"
                        y3="-0.86860082"
                        z3="-0.39060194"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.12190222"
                        y3="0.40750065"
                        z3="2.14479133"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.6766912"
                        y3="-0.44387695"
                        z3="1.97161016"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.04439584"
                        y3="0.64006852"
                        z3="-0.27486021"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.76572815"
                        y3="1.88355304"
                        z3="0.98221749"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.31796853"
                        y3="0.55056732"
                        z3="-1.24589469"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.56231961"
                        y3="-0.77641737"
                        z3="1.3254836"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.65933626"
                        y3="-2.04910634"
                        z3="0.62226066"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.458028"
                        y3="2.42352245"
                        z3="-1.09944169"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.34524411"
                        y3="2.0623606"
                        z3="0.27533861"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.45898293"
                        y3="1.21471112"
                        z3="1.55301787"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.29658044"
                        y3="2.2300933"
                        z3="0.59377004"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.25881664"
                        y3="-1.72613391"
                        z3="-0.9471743"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.59470709"
                        y3="-0.4872682"
                        z3="-0.8331395"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">233.9561609999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H13Cl2N2O2P/c7-4-6(5-8)10-13(11)9-2-1-3-12-13/h6,9-10H,1-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,11,12,13,10,1,2,6,7,5,4,3/E:(4,5)(7,8)/CRV:11.1,13.4/rA:26ClClP4OO1NNCCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s8;s7;s4s9;s1s10;s2s10;s8;s8;s9;s9;s10;s7;s6;s11;s11;s12;s12;s13;s13;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250394</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H13Cl2N2O2P)]</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="3.54193"
                        y3="2.28666"
                        z3="-0.34294"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.15632"
                        y3="-1.55879"
                        z3="1.30931"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-0.96151"
                        y3="-0.85076"
                        z3="-0.49575"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.48562"
                        y3="0.6221"
                        z3="-1.28773"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.6959"
                        y3="-2.01531"
                        z3="-1.54443"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.1463"
                        y3="-1.17126"
                        z3="0.72072"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.38205"
                        y3="-0.25861"
                        z3="0.45531"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.81979"
                        y3="-0.03592"
                        z3="1.4082"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.28956"
                        y3="1.05863"
                        z3="0.41644"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.60253"
                        y3="0.2307"
                        z3="-0.22275"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.11848"
                        y3="1.64225"
                        z3="-0.40048"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.08806"
                        y3="1.47003"
                        z3="0.54893"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.66371"
                        y3="-0.8686"
                        z3="-0.3906"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.1219"
                        y3="0.4075"
                        z3="2.14479"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.67669"
                        y3="-0.44388"
                        z3="1.97161"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.0444"
                        y3="0.64007"
                        z3="-0.27486"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.76573"
                        y3="1.88355"
                        z3="0.98222"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.31797"
                        y3="0.55057"
                        z3="-1.24589"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.56232"
                        y3="-0.77642"
                        z3="1.32548"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.65934"
                        y3="-2.04911"
                        z3="0.62226"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.45803"
                        y3="2.42352"
                        z3="-1.09944"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.34524"
                        y3="2.06236"
                        z3="0.27534"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.45898"
                        y3="1.21471"
                        z3="1.55302"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.29658"
                        y3="2.23009"
                        z3="0.59377"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.25882"
                        y3="-1.72613"
                        z3="-0.94717"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.59471"
                        y3="-0.48727"
                        z3="-0.83314"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <formula concise="C6H13Cl2N2O2P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">233.9561609999999</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/C6H13Cl2N2O2P/c7-4-6(5-8)10-13(11)9-2-1-3-12-13/h6,9-10H,1-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,11,12,13,10,1,2,6,7,5,4,3/E:(4,5)(7,8)/CRV:11.1,13.4/rA:26ClClP4OO1NNCCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s8;s7;s4s9;s1s10;s2s10;s8;s8;s9;s9;s10;s7;s6;s11;s11;s12;s12;s13;s13;/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-25831.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=000250394-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">000250394</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">35 35 31 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 3 1 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000396 0.000111 0.072450 0.031447</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.646553e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1213.6970518540</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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="3.541928"
                                 y3="2.286664"
                                 z3="-0.342944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.156321"
                                 y3="-1.558794"
                                 z3="1.309314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-0.961505"
                                 y3="-0.850756"
                                 z3="-0.495754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.485616"
                                 y3="0.6221"
                                 z3="-1.287731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.695895"
                                 y3="-2.015311"
                                 z3="-1.544425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.146304"
                                 y3="-1.171259"
                                 z3="0.720719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.382053"
                                 y3="-0.258607"
                                 z3="0.455306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.819787"
                                 y3="-0.035922"
                                 z3="1.408197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.289562"
                                 y3="1.058631"
                                 z3="0.416443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.602532"
                                 y3="0.230703"
                                 z3="-0.222749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.118481"
                                 y3="1.642251"
                                 z3="-0.400479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.08806"
                                 y3="1.470026"
                                 z3="0.548926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.663709"
                                 y3="-0.868601"
                                 z3="-0.390602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.121902"
                                 y3="0.407501"
                                 z3="2.144791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.676691"
                                 y3="-0.443877"
                                 z3="1.97161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.044396"
                                 y3="0.640069"
                                 z3="-0.27486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.765728"
                                 y3="1.883553"
                                 z3="0.982217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.317969"
                                 y3="0.550567"
                                 z3="-1.245895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.56232"
                                 y3="-0.776417"
                                 z3="1.325484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.659336"
                                 y3="-2.049106"
                                 z3="0.622261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.458028"
                                 y3="2.423522"
                                 z3="-1.099442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.345244"
                                 y3="2.062361"
                                 z3="0.275339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.458983"
                                 y3="1.214711"
                                 z3="1.553018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.29658"
                                 y3="2.230093"
                                 z3="0.59377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.258817"
                                 y3="-1.726134"
                                 z3="-0.947174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.594707"
                                 y3="-0.487268"
                                 z3="-0.833139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C6H13Cl2N2O2P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">233.9561609999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H13Cl2N2O2P/c7-4-6(5-8)10-13(11)9-2-1-3-12-13/h6,9-10H,1-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,11,12,13,10,1,2,6,7,5,4,3/E:(4,5)(7,8)/CRV:11.1,13.4/rA:26ClClP4OO1NNCCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s8;s7;s4s9;s1s10;s2s10;s8;s8;s9;s9;s10;s7;s6;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.203117 0.000000 5.490689 4.551492 0.000000 5.379553 5.748784 1.752491 0.000000 6.157084 4.815787 1.589480 2.765048 0.000000 6.741261 5.349248 1.728085 2.772457 2.819040 0.000000 4.135265 3.180626 1.749372 2.702223 2.871742 2.701105 0.000000 6.995164 6.167883 2.782480 3.079129 4.140878 1.488353 3.348040 0.000000 6.982406 7.014096 3.146063 2.519720 4.474509 2.524288 3.900946 1.549939 0.000000 2.828901 2.822016 2.796135 3.289990 3.474791 4.112104 1.479443 4.721015 5.002661 0.000000 5.697263 6.402626 2.750046 1.492797 4.087802 3.028811 3.255503 2.565035 1.542532 3.983716 0.000000 1.891048 3.300473 3.972056 4.106513 4.927484 4.993570 2.430514 5.205112 5.394962 1.538552 4.315787 0.000000 3.275551 1.899670 3.626783 4.499325 3.732719 4.945994 2.508706 5.830760 6.309277 1.537121 5.401279 2.585200 0.000000 6.465218 5.694205 3.146778 3.497588 4.638300 2.126278 3.093194 1.107356 2.185083 4.416776 2.828961 4.625962 5.564057 0.000000 8.057386 6.954979 3.691297 4.069450 4.870016 2.106157 4.336693 1.103696 2.196803 5.756776 3.522322 6.238542 6.779462 1.781068 0.000000 7.763261 7.693824 3.431555 2.752015 4.458172 2.806215 4.575392 2.188450 1.105834 5.661987 2.174695 6.242954 6.876638 3.099158 2.521264 0.000000 7.437768 7.737668 4.186229 3.455841 5.568567 3.467390 4.697933 2.181891 1.107850 5.744743 2.164139 5.884350 7.127176 2.496492 2.530564 1.790014 0.000000 2.962321 3.789200 2.778924 2.804809 3.275439 4.339751 2.103518 4.950677 4.924514 1.109106 3.703470 2.158663 2.134615 4.832177 6.023943 5.450310 5.708354 0.000000 4.587394 2.709468 2.375811 3.602608 3.369620 2.803263 1.028510 3.463210 4.362425 2.119754 4.001949 2.824435 2.714643 3.045977 4.300846 5.078323 5.091687 2.990632 0.000000 7.627988 5.876590 2.359795 3.487267 2.924170 1.021524 3.533243 2.167106 3.177668 4.906637 3.868415 5.909944 5.545655 2.939703 2.330775 3.155135 4.101156 5.105611 3.534590 0.000000 6.049007 7.292589 3.650331 2.055762 4.796495 4.041362 4.204416 3.531004 2.202790 4.697360 1.101919 4.928812 6.129659 3.834367 4.374754 2.525313 2.516933 4.217530 5.024179 4.796789 0.000000 4.931231 5.869068 3.037777 2.130081 4.512273 3.361006 2.898764 2.803647 2.192660 3.506058 1.109557 3.494751 5.010561 2.614691 3.820237 3.100170 2.527922 3.419412 3.577746 4.330283 1.805200 0.000000 2.432391 2.870192 4.490363 4.897030 5.475441 5.253022 2.772954 5.426829 5.861905 2.203436 4.995209 1.100441 2.856529 4.688954 6.369665 6.779771 6.286509 3.094659 2.759292 6.141335 5.716097 4.101599 0.000000 2.433561 4.280923 3.972108 3.723748 5.154153 4.841359 2.655025 4.768919 4.736715 2.181254 3.605098 1.098250 3.527029 4.172952 5.812227 5.639922 5.089002 2.491111 3.180196 5.827661 4.123283 2.666227 1.817234 0.000000 4.256056 2.434185 3.367572 4.432940 3.028309 4.742873 2.764567 5.847804 6.356011 2.187399 5.550282 3.533116 1.099578 5.770905 6.737488 6.766197 7.283374 2.481491 2.990826 5.172588 6.284223 5.369962 3.865177 4.353406 0.000000 2.817406 2.435253 4.583123 5.219869 4.609784 5.986779 3.468937 6.809775 7.165502 2.203819 6.112492 2.830387 1.099096 6.507557 7.793698 7.741993 7.943067 2.535943 3.733448 6.608372 6.721549 5.668549 3.143302 3.834255 1.825485 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H13Cl2N2O2P</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="-3.299479"
                                 y3="2.054607"
                                 z3="0.182428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.678168"
                                 y3="-1.974516"
                                 z3="-0.840477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="1.433884"
                                 y3="-0.691805"
                                 z3="0.629816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.870897"
                                 y3="0.924661"
                                 z3="1.146809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.295238"
                                 y3="-1.68274"
                                 z3="1.864835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.596464"
                                 y3="-1.125295"
                                 z3="-0.573003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.016405"
                                 y3="-0.360355"
                                 z3="-0.340338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.156414"
                                 y3="-0.074902"
                                 z3="-1.466494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.57529"
                                 y3="1.198614"
                                 z3="-0.68867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.21352"
                                 y3="0.147735"
                                 z3="0.306098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.392215"
                                 y3="1.825885"
                                 z3="0.077012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.819377"
                                 y3="1.205485"
                                 z3="-0.632648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.180738"
                                 y3="-0.980179"
                                 z3="0.69985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.401223"
                                 y3="0.190815"
                                 z3="-2.231555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.021833"
                                 y3="-0.509432"
                                 z3="-1.996004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.383735"
                                 y3="0.953852"
                                 z3="0.025035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.966692"
                                 y3="1.949946"
                                 z3="-1.402558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.918687"
                                 y3="0.651374"
                                 z3="1.249251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.153969"
                                 y3="-1.026159"
                                 z3="-1.105525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.178439"
                                 y3="-1.936759"
                                 z3="-0.357731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.695103"
                                 y3="2.733717"
                                 z3="0.623205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.565855"
                                 y3="2.073443"
                                 z3="-0.620815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.204546"
                                 y3="0.762459"
                                 z3="-1.563424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.090575"
                                 y3="2.00114"
                                 z3="-0.837425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.692039"
                                 y3="-1.703517"
                                 z3="1.368452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.122176"
                                 y3="-0.596994"
                                 z3="1.118029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C6H13Cl2N2O2P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">233.9561609999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H13Cl2N2O2P/c7-4-6(5-8)10-13(11)9-2-1-3-12-13/h6,9-10H,1-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,11,12,13,10,1,2,6,7,5,4,3/E:(4,5)(7,8)/CRV:11.1,13.4/rA:26ClClP4OO1NNCCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s8;s7;s4s9;s1s10;s2s10;s8;s8;s9;s9;s10;s7;s6;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7450939 0.3139431 0.2633999</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= 6786 NPrTT= 32187 LenC2= 6053 LenP2D= 18994.</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= 180 RedAO= T EigKep= 3.96D-03 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26.</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">-1756.46264396727</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.16797753409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.294666433179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.58764660075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.419669066658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.81187586391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.224229263160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.86584327785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053967413940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.87108842611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005245148266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.87258109509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001492668977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.87288449361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000303398521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.87290535989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020866281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.87291562523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010265335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.87289504829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000020576941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.87289388512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001163165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.87289548902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001603896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.87289552194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.87289553631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.87289553719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.87289553722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1756.87289553727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-1756.87289554</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">1.750827628535e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.582581223330e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.861183647404e+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=135773233.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      118258 IEndB=      118258 NGot=   939524096 MDV=   806715644</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   806715644 LenY=   806682803</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=  16290 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 939523652 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=135662805.</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= 16290 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 9.17D-15 1.23D-09 XBig12= 1.35D+02 3.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 9.17D-15 1.23D-09 XBig12= 3.59D+01 1.56D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 9.17D-15 1.23D-09 XBig12= 1.49D-01 5.03D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 9.17D-15 1.23D-09 XBig12= 6.33D-05 6.52D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 9.17D-15 1.23D-09 XBig12= 6.24D-09 5.98D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 9.17D-15 1.23D-09 XBig12= 5.01D-13 8.72D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 371 with 81 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 121.91 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">140.330 -2.598 118.740 -6.887 0.439 106.657</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">198.073 -9.155 203.256 -9.900 0.103 207.654</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">PT1201.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T14:31:49.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-100.69769 -100.69458 -76.50351 -18.78819 -18.74068 -14.02540 -14.02531 -9.97697 -9.96850 -9.96582 -9.96325 -9.96045 -9.92376 -9.17636 -9.17325 -7.00174 -6.99890 -6.98897 -6.98825 -6.98556 -6.98514 -6.47369 -4.69030 -4.68962 -4.68924 -0.95469 -0.88909 -0.85322 -0.84026 -0.77885 -0.76672 -0.72508 -0.68637 -0.63247 -0.62657 -0.59355 -0.55418 -0.54089 -0.49127 -0.46257 -0.46165 -0.44166 -0.43828 -0.42510 -0.42028 -0.40754 -0.39185 -0.38114 -0.36785 -0.36335 -0.35545 -0.34286 -0.33679 -0.33507 -0.29956 -0.27048 -0.26635 -0.26294 -0.26215 -0.25759 -0.24907 -0.24456 -0.22757 -0.22050</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.04478 -0.03754 -0.02316 0.01551 0.03534 0.04856 0.06742 0.07511 0.07943 0.09178 0.09701 0.10098 0.10197 0.11146 0.13053 0.13688 0.14582 0.14794 0.15745 0.16711 0.17635 0.18305 0.18651 0.19492 0.19858 0.21394 0.24807 0.25173 0.26645 0.28005 0.28309 0.29689 0.30215 0.32001 0.33499 0.33781 0.33792 0.35054 0.36858 0.38185 0.39759 0.40751 0.41822 0.44391 0.45298 0.46944 0.51888 0.54500 0.56301 0.57816 0.60032 0.61882 0.62678 0.63229 0.67288 0.68635 0.72260 0.73528 0.74188 0.74501 0.75721 0.77070 0.77821 0.81547 0.84003 0.84675 0.86378 0.87338 0.91284 0.92725 0.95685 0.96402 0.97705 0.99802 1.01476 1.03342 1.06046 1.07552 1.09554 1.09777 1.11966 1.13497 1.15031 1.17768 1.20923 1.25703 1.31831 1.37532 1.39576 1.58192 1.66315 4.63783 4.69974 4.75509 5.89299 5.90306 5.90587 5.91199 5.92255 5.93187 6.26616 8.64947 8.67145 22.43547 22.46490 22.54503 22.57540 22.60101 22.61895 31.43920 31.47914 41.49231 41.51840 166.62943 217.52471 217.54202</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl P O O N N C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.062866 -0.077746 1.340328 -0.469839 -0.592671 -0.722543 -0.722665 -0.357640 -0.364839 -0.008615 -0.285173 -0.575504 -0.559500 0.227888 0.234647 0.233060 0.207669 0.284195 0.337971 0.348486 0.239843 0.201469 0.273177 0.276990 0.307756 0.286123</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">Cl Cl P O O N N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.062866 -0.077746 1.340328 -0.469839 -0.592671 -0.374056 -0.384694 0.104894 0.075890 0.275580 0.156139 -0.025337 0.034378</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.58653488e+00 7.54708380e-01 -1.66542843e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.40330446e+02 -2.59844567e+00 1.18740135e+02 -6.88675326e+00 4.39181620e-01 1.06656753e+02</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">-17.6233 -7.1610 -4.5407 -0.0041 -0.0033 -0.0031 20.1449 29.3880 56.1243</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">18.8420 29.0144 56.0731 63.8902 102.0807 117.5305 162.3233 183.0907 201.3073 233.6612 237.4757 265.6385 311.1517 340.9471 376.1871 399.9184 413.1869 420.4392 464.0180 508.7370 545.1144 574.5732 599.2112 651.8651 680.9131 766.3654 806.9555 819.3869 853.8045 873.7264 902.7548 925.7989 947.5495 974.8310 1038.7740 1052.0246 1065.7685 1090.4887 1110.2658 1114.5086 1124.4050 1190.5195 1212.3860 1216.6471 1240.7062 1264.7504 1271.6114 1296.1482 1340.5386 1341.9879 1348.3213 1356.0486 1366.7433 1401.2734 1434.6603 1436.8659 1440.7429 1454.3625 1469.1022 2979.2103 2990.2828 2995.3436 3003.4735 3060.1510 3066.2476 3067.4242 3072.4139 3088.6638 3157.2501 3159.5253 3476.1161 3569.7174</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">7.3832 6.1328 8.7465 6.8280 4.6233 3.6332 3.7070 3.7725 4.4279 3.4745 4.3119 10.1248 1.9250 1.7229 4.2010 5.1233 5.6079 3.2941 3.0706 2.9767 1.9144 1.9932 6.1217 4.4135 5.1167 3.7215 2.2915 2.5747 3.0950 1.6938 2.7948 2.0192 2.4535 1.7153 2.6504 4.7634 2.1221 2.3448 2.3743 2.2788 1.2894 1.1877 1.4433 1.2649 1.1476 1.1916 1.3227 1.2174 1.3570 1.3352 1.2204 1.2429 1.2756 1.2680 1.0952 1.0931 1.0948 1.0828 1.0827 1.0658 1.0637 1.0623 1.0836 1.0991 1.0566 1.0569 1.1019 1.1008 1.1112 1.1126 1.0747 1.0769</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0015 0.0030 0.0162 0.0164 0.0284 0.0296 0.0575 0.0745 0.1057 0.1118 0.1433 0.4209 0.1098 0.1180 0.3503 0.4828 0.5641 0.3431 0.3895 0.4539 0.3352 0.3877 1.2950 1.1050 1.3977 1.2878 0.8791 1.0185 1.3293 0.7618 1.3420 1.0197 1.2979 0.9604 1.6850 3.1061 1.4201 1.6428 1.7244 1.6677 0.9605 0.9918 1.2500 1.1031 1.0409 1.1230 1.2601 1.2050 1.4367 1.4168 1.3072 1.3466 1.4040 1.4670 1.3281 1.3296 1.3389 1.3494 1.3768 5.5735 5.6039 5.6153 5.7591 6.0639 5.8529 5.8591 6.1282 6.1871 6.5261 6.5440 7.6511 8.0856</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">3.1446 2.1692 0.6888 3.9628 0.0992 2.4874 5.3338 8.1608 14.7604 3.2882 4.5988 2.7710 2.3387 75.8725 44.2696 40.0730 4.9200 38.8484 2.0450 12.2057 13.9786 80.8740 42.5750 51.8284 97.2633 46.0997 37.7936 64.6761 145.7236 14.0563 40.9443 50.4779 22.5457 6.6597 72.4473 67.1358 54.6509 49.7080 45.2933 31.6085 20.4000 17.0061 24.2347 6.7187 10.6237 4.1919 5.3771 38.3749 3.6547 3.3834 2.1724 16.0850 34.9345 43.0339 25.6768 12.3536 13.0594 5.2072 9.8076 40.4314 32.9992 35.2594 0.6410 25.0226 14.5296 6.6110 36.4336 28.3793 5.2344 2.9886 35.0243 46.7754</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">17 17 15 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                        y3="2.286664"
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000012019 0.000040702 -0.000010896</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000035024 -0.000032996 0.000057907</array>
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                  </atom>
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                        id="a2"
                        x3="3.156321"
                        y3="-1.558794"
                        z3="1.309314"/>
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                        id="a3"
                        x3="-0.961505"
                        y3="-0.850756"
                        z3="-0.495754"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.485616"
                        y3="0.6221"
                        z3="-1.287731"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.695895"
                        y3="-2.015311"
                        z3="-1.544425"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.146304"
                        y3="-1.171259"
                        z3="0.720719"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.382053"
                        y3="-0.258607"
                        z3="0.455306"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.819787"
                        y3="-0.035922"
                        z3="1.408197"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.289562"
                        y3="1.058631"
                        z3="0.416443"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.602532"
                        y3="0.230703"
                        z3="-0.222749"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.118481"
                        y3="1.642251"
                        z3="-0.400479"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.08806"
                        y3="1.470026"
                        z3="0.548926"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.663709"
                        y3="-0.868601"
                        z3="-0.390602"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.121902"
                        y3="0.407501"
                        z3="2.144791"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.676691"
                        y3="-0.443877"
                        z3="1.97161"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.044396"
                        y3="0.640069"
                        z3="-0.27486"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.765728"
                        y3="1.883553"
                        z3="0.982217"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.317969"
                        y3="0.550567"
                        z3="-1.245895"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.56232"
                        y3="-0.776417"
                        z3="1.325484"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.659336"
                        y3="-2.049106"
                        z3="0.622261"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.458028"
                        y3="2.423522"
                        z3="-1.099442"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.345244"
                        y3="2.062361"
                        z3="0.275339"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.458983"
                        y3="1.214711"
                        z3="1.553018"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.29658"
                        y3="2.230093"
                        z3="0.59377"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.258817"
                        y3="-1.726134"
                        z3="-0.947174"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.594707"
                        y3="-0.487268"
                        z3="-0.833139"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">233.9561609999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H13Cl2N2O2P/c7-4-6(5-8)10-13(11)9-2-1-3-12-13/h6,9-10H,1-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,11,12,13,10,1,2,6,7,5,4,3/E:(4,5)(7,8)/CRV:11.1,13.4/rA:26ClClP4OO1NNCCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s8;s7;s4s9;s1s10;s2s10;s8;s8;s9;s9;s10;s7;s6;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
