<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000084061</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="3.2423"
                        y3="2.7415"
                        z3="-0.4539"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.0498"
                        y3="-3.1090"
                        z3="-0.0006"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-0.8722"
                        y3="0.4645"
                        z3="0.7312"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.7990"
                        y3="-0.8388"
                        z3="1.0567"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.4506"
                        y3="1.1309"
                        z3="2.0185"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.3915"
                        y3="-0.0904"
                        z3="-0.1919"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.8290"
                        y3="1.4084"
                        z3="-0.2564"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.5648"
                        y3="0.7183"
                        z3="-1.3178"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.3864"
                        y3="-0.4345"
                        z3="-0.7387"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.5107"
                        y3="-1.4543"
                        z3="-0.0133"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.2589"
                        y3="0.9219"
                        z3="-0.7905"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.2035"
                        y3="-1.1597"
                        z3="0.3852"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.1951"
                        y3="1.4935"
                        z3="0.2630"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.0716"
                        y3="-1.7924"
                        z3="-0.6915"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.8670"
                        y3="0.3476"
                        z3="-2.0764"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.2370"
                        y3="1.4308"
                        z3="-1.8074"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.1239"
                        y3="-0.0276"
                        z3="-0.0354"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.9382"
                        y3="-0.9319"
                        z3="-1.5439"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.4107"
                        y3="2.2574"
                        z3="-0.6338"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.1334"
                        y3="-2.2474"
                        z3="0.4115"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.7954"
                        y3="-1.9201"
                        z3="-0.6990"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.6467"
                        y3="1.7320"
                        z3="-1.2031"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.8009"
                        y3="0.5461"
                        z3="-1.6640"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.5273"
                        y3="-1.9404"
                        z3="0.7563"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.7749"
                        y3="-0.8455"
                        z3="1.2645"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.6632"
                        y3="1.9784"
                        z3="1.0830"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.8912"
                        y3="0.7623"
                        z3="0.6764"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.4682"
                        y3="-2.2161"
                        z3="-1.5007"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.8090"
                        y3="-1.1120"
                        z3="-1.1193"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" 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 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
               </bondArray>
               <formula concise="C 7 H 15 Cl 2 N 2 O 2 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">245.96686099999988</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/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h10H,1-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,13,14,8,11,12,10,1,2,7,6,5,4,3/E:(2,3)(5,6)(8,9)/CRV:12.1,14.4/rA:29ClClP4OO1NNCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s7;s8;s4s9;s6;s6;s1s11;s2s12;s8;s8;s9;s9;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/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-17060.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=000084061.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000084061</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">35 35 31 16 16 14 14 12 12 12 12 12 12 12 1 1 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="29">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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">3 3 1 0 0 2 2 0 0 0 0 0 0 0 1 1 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="29">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 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="29">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 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 3 3 3 4 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">13 14 4 5 6 7 10 11 12 8 19 9 15 16 10 17 18 20 21 13 22 23 14 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.7799 1.7798 1.632 1.5096 1.6604 1.6679 1.4249 1.4613 1.4614 1.4643 1.0189 1.5295 1.0954 1.0951 1.5274 1.0973 1.0956 1.0942 1.0949 1.5209 1.096 1.0945 1.5209 1.0975 1.0947 1.0911 1.0909 1.0947 1.0907</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="55">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 A50 A51 A52 A53 A54 A55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">4 4 4 5 5 6 3 3 3 11 3 3 8 7 7 7 9 9 15 8 8 8 10 10 17 4 4 4 9 9 20 6 6 6 13 13 22 6 6 6 14 14 24 1 1 1 11 11 26 2 2 2 12 12 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">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 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">5 6 7 6 7 7 10 11 12 12 8 19 19 9 15 16 15 16 16 10 17 18 17 18 18 9 20 21 20 21 21 13 22 23 22 23 23 14 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">109.9404 106.0338 104.1384 114.1449 114.5393 107.25 118.6095 116.6142 116.6062 109.8045 116.7921 117.0885 109.2989 110.5296 109.961 109.0191 110.4473 109.2649 107.5537 112.0285 108.9179 109.5411 109.1785 109.5533 107.5119 110.7683 107.8076 109.1322 110.0016 111.1716 107.8527 109.9981 109.5524 112.5194 109.075 112.1498 103.2934 109.9963 108.1601 113.4028 107.1654 112.9608 104.7246 110.2849 106.1356 104.3104 112.8013 113.789 108.914 110.2813 107.6725 104.0127 111.6966 113.8305 108.9142</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">5 6 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 3 3 3 3 12 12 12 3 3 3 11 11 11 3 3 3 19 19 19 7 7 7 15 15 15 16 16 16 8 8 8 17 17 17 18 18 18 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">10 10 10 11 12 11 12 11 12 8 19 8 19 8 19 9 20 21 13 22 23 13 22 23 14 24 25 14 24 25 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 4 20 21 4 20 21 4 20 21 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">167.9961 -68.1549 44.8352 170.8144 -56.7442 -68.0082 64.4332 59.9991 -167.5595 -43.5619 -175.949 -163.6692 63.9437 68.5528 -63.8343 -54.8904 -175.2907 67.8208 76.5499 -43.3381 -157.6308 -58.9186 -178.8066 66.9007 165.6112 48.8746 -66.8114 -58.9163 -175.653 68.6611 53.2078 -68.993 173.3227 -170.9579 66.8413 -50.843 -58.8392 62.0439 179.3773 63.0759 -176.0411 -58.7077 -178.8065 -57.9235 59.4099 59.2968 178.382 -62.2219 -61.4353 57.6498 177.046 -178.9267 -59.8415 59.5546 -179.3305 -60.8549 63.8669 -59.153 59.3225 -175.9557 54.6406 173.1162 -62.162 -179.328 -59.6352 64.2217 -61.9709 57.7218 -178.4212 52.8498 172.5425 -63.6005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">166</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 8001 NPrTT= 38011 LenC2= 7191 LenP2D= 22734.</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= 194 RedAO= T EigKep= 2.77D-03 NBF= 194</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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 14 out of a maximum of 166</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="81">0.00167 0.00316 0.00401 0.00503 0.00748 0.00792 0.01108 0.01453 0.02012 0.02595 0.03525 0.03944 0.04462 0.04829 0.05004 0.05167 0.05383 0.05524 0.05620 0.05729 0.05796 0.05860 0.05879 0.06294 0.07722 0.08145 0.08238 0.09163 0.09463 0.09495 0.09587 0.11841 0.12150 0.12624 0.12666 0.12823 0.13372 0.13591 0.14376 0.15486 0.16046 0.16073 0.16341 0.17191 0.19555 0.20306 0.20981 0.21288 0.22091 0.22371 0.23345 0.25303 0.26255 0.27858 0.28934 0.29099 0.30431 0.30707 0.33216 0.33983 0.34002 0.34084 0.34188 0.34217 0.34256 0.34303 0.34318 0.34330 0.34378 0.34507 0.34689 0.34710 0.34811 0.36293 0.37225 0.40018 0.40608 0.41470 0.43266 0.45041 0.71410</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.92501539D-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">0.00249306 0.00000341 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000261 0.00000122 0.00000122</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="156">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 R27 R28 R29 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 A50 A51 A52 A53 A54 A55 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 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="156">3.57496 3.57227 3.31107 3.00540 3.33374 3.26753 2.82396 2.80713 2.80960 2.80844 1.93109 2.92789 2.09469 2.08537 2.91197 2.08955 2.09339 2.08235 2.09640 2.91285 2.08536 2.08769 2.90265 2.08521 2.09140 2.07835 2.07859 2.07628 2.07918 1.96689 1.76334 1.84023 2.07198 1.98971 1.80338 2.03814 2.05248 2.06424 2.04273 2.09003 2.01368 2.05935 1.95361 1.90472 1.88362 1.91238 1.93515 1.87225 1.95062 1.91538 1.91180 1.91189 1.88902 1.88376 1.96869 1.80790 1.90336 1.95160 1.92107 1.90750 1.96237 1.90064 1.89327 1.90750 1.91679 1.88147 1.91046 1.91905 1.93975 1.90995 1.91260 1.87156 1.89604 1.85459 1.84395 1.96089 1.97495 1.92534 1.90725 1.84837 1.84227 1.95743 1.96725 1.93353 2.76227 -1.29138 0.58144 2.77551 -0.89449 -1.34851 1.26468 0.87383 -2.79616 -0.56779 2.05703 -2.73430 -0.10948 1.27580 -2.38257 -0.88313 -2.99649 1.25690 1.25249 -0.86416 -2.90741 -1.36723 2.79930 0.75606 2.16963 0.07099 -1.99851 -1.49744 2.68711 0.61761 0.82769 -1.29220 2.96180 -1.78387 2.37941 0.35023 -1.05670 1.06794 3.13308 1.05878 -3.09976 -1.03463 3.12208 -1.03646 1.02867 1.10422 3.13365 -1.02586 -1.02243 1.00700 3.13068 -3.07223 -1.04281 1.08087 3.10797 -1.12850 1.06607 -1.06249 0.98422 -3.10439 0.99814 3.04485 -1.04376 3.04812 -1.19096 1.00565 -1.13087 0.91323 3.10984 0.91673 2.96083 -1.12574</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="156">-0.00005 -0.00006 0.00002 0.00017 -0.00005 0.00011 -0.00002 0.00004 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00004 -0.00001 -0.00004 0.00000 0.00003 -0.00003 -0.00003 0.00000 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00005 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00006 0.00000 0.00001 0.00004 0.00002 0.00000 0.00002 -0.00002 0.00002 0.00003 -0.00004 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00005 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="156">-0.00007 -0.00015 -0.00005 0.00028 0.00007 0.00009 0.00012 0.00016 -0.00002 0.00003 -0.00001 0.00010 -0.00004 -0.00003 -0.00001 -0.00003 -0.00003 -0.00005 -0.00003 0.00011 -0.00004 -0.00004 0.00004 -0.00004 0.00002 -0.00004 -0.00001 -0.00003 -0.00001 0.00034 0.00000 -0.00025 0.00001 -0.00011 -0.00003 -0.00055 -0.00063 0.00035 -0.00031 -0.00023 0.00053 0.00019 -0.00011 -0.00011 -0.00003 -0.00008 0.00019 0.00015 -0.00019 0.00005 -0.00003 0.00005 0.00008 0.00005 -0.00016 -0.00005 0.00003 0.00018 -0.00015 0.00016 -0.00002 0.00000 -0.00013 0.00026 -0.00024 0.00012 -0.00016 -0.00039 0.00023 0.00032 -0.00011 0.00012 -0.00015 -0.00012 0.00015 0.00028 -0.00018 0.00001 0.00033 -0.00023 0.00016 0.00013 -0.00042 0.00005 0.00183 0.00204 0.00193 0.00192 0.00068 0.00236 0.00112 0.00220 0.00096 -0.00162 -0.00053 -0.00180 -0.00071 -0.00172 -0.00062 -0.00159 -0.00169 -0.00186 -0.00145 -0.00177 -0.00184 -0.00043 -0.00075 -0.00082 0.00210 0.00206 0.00201 0.00077 0.00073 0.00068 0.00076 0.00101 0.00091 -0.00046 -0.00020 -0.00030 0.00000 -0.00003 0.00004 -0.00027 -0.00030 -0.00024 -0.00002 -0.00005 0.00001 0.00053 0.00048 0.00070 0.00056 0.00051 0.00073 0.00042 0.00037 0.00060 -0.00120 -0.00128 -0.00118 -0.00103 -0.00111 -0.00101 -0.00086 -0.00094 -0.00084 -0.00151 -0.00151 -0.00166 -0.00189 -0.00189 -0.00204 -0.00162 -0.00162 -0.00178</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="156">-0.00010 -0.00017 0.00009 0.00006 -0.00011 0.00018 -0.00003 0.00021 0.00009 -0.00001 -0.00005 -0.00007 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00016 -0.00002 -0.00003 0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00010 0.00026 -0.00015 -0.00023 -0.00011 -0.00002 -0.00018 -0.00009 -0.00020 -0.00039 0.00004 0.00006 0.00005 0.00003 -0.00001 -0.00006 -0.00007 0.00001 -0.00005 0.00007 0.00006 -0.00008 -0.00001 0.00011 0.00002 -0.00004 -0.00007 0.00000 -0.00003 -0.00001 0.00013 -0.00004 0.00002 -0.00012 0.00002 -0.00022 0.00007 -0.00011 0.00006 0.00016 0.00006 0.00016 0.00000 0.00012 -0.00004 -0.00017 -0.00005 -0.00012 0.00007 -0.00007 0.00007 0.00012 -0.00007 -0.00013 0.00019 -0.00002 0.00084 0.00024 0.00100 0.00040 0.00079 0.00019 -0.00013 -0.00121 -0.00010 -0.00118 -0.00015 -0.00124 0.00013 0.00014 0.00018 -0.00092 -0.00103 -0.00110 -0.00030 -0.00040 -0.00048 0.00086 0.00089 0.00084 0.00028 0.00030 0.00026 0.00017 0.00010 0.00014 0.00141 0.00134 0.00138 -0.00011 -0.00006 -0.00007 -0.00001 0.00003 0.00003 -0.00015 -0.00010 -0.00010 -0.00005 0.00001 -0.00007 -0.00003 0.00002 -0.00005 -0.00001 0.00005 -0.00003 -0.00117 -0.00110 -0.00133 -0.00101 -0.00093 -0.00116 -0.00103 -0.00095 -0.00119 0.00037 0.00041 0.00047 0.00035 0.00039 0.00045 0.00055 0.00059 0.00064</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="156">-0.00017 -0.00032 0.00005 0.00034 -0.00004 0.00026 0.00010 0.00037 0.00007 0.00001 -0.00006 0.00003 -0.00006 -0.00003 -0.00003 -0.00005 0.00000 -0.00004 -0.00004 -0.00005 -0.00006 -0.00006 0.00006 -0.00003 0.00000 -0.00007 -0.00002 -0.00002 -0.00003 0.00033 0.00002 -0.00015 0.00026 -0.00025 -0.00026 -0.00066 -0.00065 0.00017 -0.00039 -0.00043 0.00015 0.00024 -0.00006 -0.00006 0.00000 -0.00009 0.00013 0.00008 -0.00018 0.00000 0.00003 0.00011 0.00001 0.00004 -0.00005 -0.00003 -0.00001 0.00011 -0.00014 0.00013 -0.00003 0.00013 -0.00017 0.00028 -0.00035 0.00015 -0.00039 -0.00032 0.00012 0.00038 0.00005 0.00018 0.00002 -0.00013 0.00027 0.00024 -0.00035 -0.00003 0.00021 -0.00017 0.00009 0.00020 -0.00030 -0.00002 0.00170 0.00223 0.00191 0.00277 0.00092 0.00337 0.00152 0.00299 0.00115 -0.00175 -0.00174 -0.00190 -0.00189 -0.00187 -0.00186 -0.00146 -0.00155 -0.00168 -0.00237 -0.00280 -0.00295 -0.00072 -0.00115 -0.00130 0.00297 0.00294 0.00285 0.00106 0.00103 0.00094 0.00092 0.00111 0.00105 0.00095 0.00114 0.00108 -0.00011 -0.00010 -0.00003 -0.00029 -0.00027 -0.00020 -0.00017 -0.00015 -0.00008 0.00048 0.00049 0.00063 0.00053 0.00053 0.00068 0.00041 0.00042 0.00057 -0.00237 -0.00237 -0.00251 -0.00203 -0.00203 -0.00217 -0.00189 -0.00189 -0.00203 -0.00114 -0.00110 -0.00120 -0.00154 -0.00149 -0.00160 -0.00107 -0.00103 -0.00113</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="156">3.57480 3.57194 3.31111 3.00574 3.33370 3.26779 2.82406 2.80750 2.80967 2.80845 1.93103 2.92792 2.09463 2.08533 2.91194 2.08950 2.09339 2.08231 2.09636 2.91280 2.08530 2.08762 2.90271 2.08518 2.09140 2.07828 2.07858 2.07627 2.07915 1.96722 1.76336 1.84008 2.07225 1.98946 1.80312 2.03748 2.05183 2.06441 2.04234 2.08960 2.01383 2.05959 1.95355 1.90466 1.88362 1.91228 1.93528 1.87232 1.95044 1.91537 1.91184 1.91200 1.88902 1.88379 1.96864 1.80787 1.90334 1.95171 1.92093 1.90764 1.96234 1.90076 1.89310 1.90779 1.91644 1.88162 1.91008 1.91873 1.93987 1.91032 1.91265 1.87174 1.89606 1.85447 1.84422 1.96112 1.97460 1.92531 1.90746 1.84820 1.84235 1.95763 1.96695 1.93351 2.76397 -1.28915 0.58335 2.77828 -0.89356 -1.34515 1.26620 0.87682 -2.79501 -0.56954 2.05529 -2.73620 -0.11138 1.27393 -2.38443 -0.88459 -2.99804 1.25521 1.25013 -0.86696 -2.91035 -1.36795 2.79815 0.75475 2.17259 0.07394 -1.99565 -1.49638 2.68814 0.61855 0.82862 -1.29109 2.96285 -1.78292 2.38056 0.35131 -1.05682 1.06785 3.13305 1.05849 -3.10003 -1.03483 3.12191 -1.03661 1.02859 1.10470 3.13413 -1.02522 -1.02190 1.00753 3.13136 -3.07182 -1.04239 1.08144 3.10560 -1.13088 1.06356 -1.06452 0.98218 -3.10656 0.99625 3.04295 -1.04579 3.04698 -1.19205 1.00446 -1.13241 0.91173 3.10824 0.91565 2.95980 -1.12688</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">0.000166 0.000024 0.008282 0.002493</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">-4.075626e-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="29">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 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 3 3 3 4 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">13 14 4 5 6 7 10 11 12 8 19 9 15 16 10 17 18 20 21 13 22 23 14 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.8918 1.8904 1.7521 1.5904 1.7641 1.7291 1.4944 1.4855 1.4868 1.4862 1.0219 1.5494 1.1085 1.1035 1.541 1.1057 1.1078 1.1019 1.1094 1.5414 1.1035 1.1048 1.536 1.1034 1.1067 1.0998 1.0999 1.0987 1.1003</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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 A50 A51 A52 A53 A54 A55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">4 4 4 5 5 6 3 3 3 11 3 3 8 7 7 7 9 9 15 8 8 8 10 10 17 4 4 4 9 9 20 6 6 6 13 13 22 6 6 6 14 14 24 1 1 1 11 11 26 2 2 2 12 12 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">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 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">5 6 7 6 7 7 10 11 12 12 8 19 19 9 15 16 15 16 16 10 17 18 17 18 18 9 20 21 20 21 21 13 22 23 22 23 23 14 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">112.6942 101.0317 105.4373 118.7159 114.0022 103.326 116.7767 117.5983 118.2725 117.0399 119.75 115.3754 117.992 111.9336 109.1323 107.9236 109.571 110.8757 107.2719 111.7626 109.7429 109.5383 109.5435 108.2327 107.9312 112.7975 103.5849 109.0542 111.8185 110.0695 109.2918 112.4354 108.8984 108.4763 109.2918 109.8241 107.8004 109.4615 109.9534 111.1395 109.4318 109.584 107.2326 108.6351 106.2604 105.6504 112.3505 113.1565 110.314 109.2775 105.9037 105.5541 112.1526 112.7152 110.7832</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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 D67 D68 D69 D70 D71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">5 6 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 3 3 3 3 12 12 12 3 3 3 11 11 11 3 3 3 19 19 19 7 7 7 15 15 15 16 16 16 8 8 8 17 17 17 18 18 18 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">10 10 10 11 12 11 12 11 12 8 19 8 19 8 19 9 20 21 13 22 23 13 22 23 14 24 25 14 24 25 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 4 20 21 4 20 21 4 20 21 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">158.2663 -73.9907 33.3142 159.025 -51.2502 -77.264 72.4608 50.0669 -160.2084 -32.5319 117.859 -156.6638 -6.2729 73.0977 -136.5114 -50.5998 -171.6864 72.0148 71.7626 -49.5128 -166.5822 -78.3364 160.3882 43.3188 124.3104 4.0675 -114.5061 -85.797 153.9601 35.3865 47.4234 -74.0378 169.6986 -102.2085 136.3304 20.0668 -60.5447 61.1885 179.5121 60.6634 -177.6034 -59.2798 178.8818 -59.3849 58.9387 63.2672 179.5448 -58.7773 -58.5809 57.6967 179.3745 -176.026 -59.7485 61.9294 178.0737 -64.6585 61.0815 -60.8761 56.3916 -177.8683 57.1893 174.457 -59.8029 174.6447 -68.237 57.6197 -64.7943 52.324 178.1807 52.5246 169.643</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.2423"
                                 y3="2.7415"
                                 z3="-0.4539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.0498"
                                 y3="-3.1090"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-0.8722"
                                 y3="0.4645"
                                 z3="0.7312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.7990"
                                 y3="-0.8388"
                                 z3="1.0567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.4506"
                                 y3="1.1309"
                                 z3="2.0185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.3915"
                                 y3="-0.0904"
                                 z3="-0.1919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.8290"
                                 y3="1.4084"
                                 z3="-0.2564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.5648"
                                 y3="0.7183"
                                 z3="-1.3178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.3864"
                                 y3="-0.4345"
                                 z3="-0.7387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.5107"
                                 y3="-1.4543"
                                 z3="-0.0133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.2589"
                                 y3="0.9219"
                                 z3="-0.7905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.2035"
                                 y3="-1.1597"
                                 z3="0.3852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.1951"
                                 y3="1.4935"
                                 z3="0.2630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.0716"
                                 y3="-1.7924"
                                 z3="-0.6915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.8670"
                                 y3="0.3476"
                                 z3="-2.0764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.2370"
                                 y3="1.4308"
                                 z3="-1.8074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.1239"
                                 y3="-0.0276"
                                 z3="-0.0354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.9382"
                                 y3="-0.9319"
                                 z3="-1.5439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.4107"
                                 y3="2.2574"
                                 z3="-0.6338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.1334"
                                 y3="-2.2474"
                                 z3="0.4115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.7954"
                                 y3="-1.9201"
                                 z3="-0.6990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.6467"
                                 y3="1.7320"
                                 z3="-1.2031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.8009"
                                 y3="0.5461"
                                 z3="-1.6640">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.5273"
                                 y3="-1.9404"
                                 z3="0.7563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.7749"
                                 y3="-0.8455"
                                 z3="1.2645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.6632"
                                 y3="1.9784"
                                 z3="1.0830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.8912"
                                 y3="0.7623"
                                 z3="0.6764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.4682"
                                 y3="-2.2161"
                                 z3="-1.5007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.8090"
                                 y3="-1.1120"
                                 z3="-1.1193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" 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 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 15 Cl 2 N 2 O 2 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">245.96686099999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h10H,1-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,13,14,8,11,12,10,1,2,7,6,5,4,3/E:(2,3)(5,6)(8,9)/CRV:12.1,14.4/rA:29ClClP4OO1NNCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s7;s8;s4s9;s6;s6;s1s11;s2s12;s8;s8;s9;s9;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5055347 0.3423248 0.2369692</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="x:label"
                            size="194">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="194">0.74381 1.22407 0.97372 1.01188 1.08018 0.92142 1.79609 1.79319 1.79958 0.22790 0.22810 0.22766 0.83849 0.80202 0.88217 0.81935 0.74895 0.89252 0.74381 1.22406 0.97379 1.01178 1.08274 0.91978 1.79684 1.79203 1.79982 0.22780 0.22818 0.22761 0.84852 0.78738 0.88576 0.83055 0.72325 0.89398 0.74214 1.22746 0.95242 1.02776 1.01090 0.16865 1.83157 1.83107 1.83452 0.16495 0.16522 0.16401 0.58966 0.57896 0.62001 0.25293 0.27496 0.20384 1.13224 0.85949 0.92443 0.94935 1.18714 1.14396 1.15016 0.39196 0.35007 0.38120 1.13254 0.85915 0.95350 0.99477 1.20207 1.14017 1.04704 0.46725 0.43606 0.35584 1.15919 0.83102 0.80219 0.81669 0.99544 0.98549 1.12268 0.19771 0.20599 0.35888 1.15920 0.83107 0.81204 0.84034 1.07827 0.98804 1.05518 0.36560 0.21630 0.29780 1.17427 0.81425 0.73185 0.61945 0.89942 0.90163 0.85154 0.14888 0.16338 0.10677 1.17422 0.81424 0.72659 0.59933 0.89371 0.87929 0.92174 0.12738 0.06655 0.15484 1.17433 0.81419 0.74637 0.60075 0.89660 0.90296 0.81917 0.11907 0.12202 0.12753 1.17428 0.81416 0.73240 0.60620 0.87595 0.87217 0.90519 0.11335 0.14114 0.13044 1.17426 0.81420 0.73099 0.60411 0.89628 0.85775 0.90821 0.10197 0.09777 0.10498 1.17428 0.81412 0.73104 0.77169 0.88749 0.85725 0.92183 0.19100 0.17543 0.14020 1.17430 0.81410 0.72821 0.78340 0.90456 0.83905 0.91270 0.20945 0.15062 0.15472 0.51999 0.26116 0.51883 0.23856 0.51148 0.24109 0.51355 0.27722 0.49631 0.18047 0.51838 0.23739 0.51988 0.27249 0.51859 0.25636 0.51749 0.21893 0.51457 0.22084 0.51635 0.21511 0.50724 0.15124 0.51784 0.19211 0.51209 0.20865 0.51869 0.19615</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.8318 -1.3680 -6.0725</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.8385</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.0268 -113.5899 -113.7829</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.4869 8.8545 -4.2490</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.4397 -2.1234 -2.3163 2.4869 8.8545 -4.2490</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-175.0837 5.0697 -23.2860 -80.4351 -13.3268 -9.9033 -28.3043 -9.0773 -9.1788 9.5172</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3394.5836 -2096.0766 -598.8641 40.6541 74.3511 37.0524 -1.8284 46.1310 -1.7920 -998.4966 -639.5006 -434.3327 3.6142 34.5296 0.6909</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="3.132474"
                                 y3="3.219928"
                                 z3="-0.764141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.628113"
                                 y3="-3.651781"
                                 z3="-0.100143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-0.807467"
                                 y3="0.464493"
                                 z3="0.895738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.672787"
                                 y3="-1.055499"
                                 z3="0.999873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.614604"
                                 y3="1.159126"
                                 z3="2.31335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.624993"
                                 y3="-0.023969"
                                 z3="-0.010714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.691901"
                                 y3="1.420634"
                                 z3="-0.241521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.393046"
                                 y3="0.759817"
                                 z3="-1.373063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.225131"
                                 y3="-0.460456"
                                 z3="-0.904952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.340186"
                                 y3="-1.537069"
                                 z3="-0.247453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.385786"
                                 y3="1.036928"
                                 z3="-0.719452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.395058"
                                 y3="-1.201385"
                                 z3="0.470107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.159947"
                                 y3="1.952559"
                                 z3="0.249184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.51104"
                                 y3="-2.23378"
                                 z3="-0.661291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.645004"
                                 y3="0.433449"
                                 z3="-2.123135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.037632"
                                 y3="1.512194"
                                 z3="-1.85908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.000674"
                                 y3="-0.131183"
                                 z3="-0.188869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.736317"
                                 y3="-0.916284"
                                 z3="-1.775626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.089255"
                                 y3="2.286025"
                                 z3="0.129239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.932145"
                                 y3="-2.401868"
                                 z3="0.093073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.56549"
                                 y3="-1.881979"
                                 z3="-0.9627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.682076"
                                 y3="1.645727"
                                 z3="-1.31268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.08914"
                                 y3="0.553934"
                                 z3="-1.421233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.882951"
                                 y3="-1.659148"
                                 z3="1.3337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.406729"
                                 y3="-0.905835"
                                 z3="0.807755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.490792"
                                 y3="2.529812"
                                 z3="0.903863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.908875"
                                 y3="1.413854"
                                 z3="0.848167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.542563"
                                 y3="-2.691832"
                                 z3="-0.905068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.986905"
                                 y3="-1.822913"
                                 z3="-1.564229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 15 Cl 2 N 2 O 2 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">245.96686099999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h10H,1-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,13,14,8,11,12,10,1,2,7,6,5,4,3/E:(2,3)(5,6)(8,9)/CRV:12.1,14.4/rA:29ClClP4OO1NNCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s7;s8;s4s9;s6;s6;s1s11;s2s12;s8;s8;s9;s9;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 6.922114 0.000000 5.086330 5.453320 0.000000 6.669449 5.142806 1.752141 0.000000 5.268629 6.283709 1.590389 2.783799 0.000000 4.168690 4.145058 1.764140 2.713878 2.887488 0.000000 5.175441 6.664226 1.729100 2.769956 2.785017 2.740100 0.000000 6.079006 6.804011 2.783655 3.073267 4.112414 3.402775 1.486160 0.000000 7.347394 6.715113 3.153270 2.528281 4.449198 3.976637 2.515837 1.549374 0.000000 7.269525 5.401639 2.768098 1.494374 4.099368 3.337335 3.027923 2.558413 1.540950 0.000000 2.796141 4.889879 2.783321 4.085242 3.635159 1.485469 3.138122 3.844941 4.851508 4.553144 0.000000 4.908156 2.801794 2.794177 3.116666 3.606702 1.486775 4.112264 4.646862 4.877080 3.818327 2.534795 0.000000 1.891788 5.634699 3.381998 4.929685 3.548020 2.516007 3.919243 4.978360 6.012797 5.716235 1.541415 3.252880 0.000000 5.690567 1.890361 3.883360 3.779493 4.987852 2.468115 4.877477 4.970929 5.063138 3.935557 3.273622 1.536018 4.333067 0.000000 5.695229 6.248291 3.133053 3.459901 4.612020 3.134397 2.125371 1.108463 2.186284 2.807918 3.394143 4.317356 4.734263 4.383117 0.000000 6.495033 7.865187 3.695989 4.077924 4.837861 4.380762 2.106151 1.103529 2.199287 3.518775 4.592522 5.695381 5.626147 6.013106 1.781243 0.000000 7.902069 7.506218 3.424584 2.772458 4.403575 4.630338 2.782327 2.186473 1.105741 2.176504 5.537144 5.540172 6.518215 5.918031 3.099899 2.533327 0.000000 8.081562 7.127142 4.197725 3.461348 5.547264 4.788754 3.463279 2.185348 1.107774 2.160987 5.582695 5.608530 6.862656 5.523794 2.513192 2.528366 1.789990 0.000000 5.379290 7.587076 2.355521 3.478107 2.866153 3.566904 1.021888 2.162987 3.146891 3.849794 3.788988 4.941524 4.263954 5.832298 2.950014 2.334877 3.098001 4.073832 0.000000 8.313784 5.702288 3.657124 2.054502 4.793882 4.280001 4.032578 3.526533 2.202493 1.101930 5.579431 4.506439 6.701850 4.509901 3.821954 4.375148 2.525324 2.519065 4.763204 0.000000 6.938281 4.632765 3.087770 2.132199 4.570012 3.026003 3.382800 2.798631 2.185972 1.109367 4.158031 3.358718 5.481899 3.111213 2.591166 3.806719 3.097455 2.511156 4.340383 1.803521 0.000000 2.963689 5.772426 2.913959 4.264962 3.881527 2.118079 2.614156 3.200759 4.457411 4.516522 1.103523 3.434054 2.172019 4.020207 2.746226 3.761996 5.133080 5.128393 3.188947 5.605512 4.197469 0.000000 2.937319 4.441149 3.710348 4.754379 4.650118 2.113590 4.054524 4.487171 5.434796 5.036763 1.104756 2.672090 2.179784 2.946703 3.801450 5.233906 6.250916 6.018562 4.781537 6.020232 4.415908 1.784273 0.000000 5.767727 3.011990 2.749395 2.647193 3.338421 2.132558 4.312336 4.889797 4.829571 3.592153 3.425946 1.103446 3.981371 2.169029 4.766469 5.968436 5.338791 5.617596 5.084203 4.079919 3.364219 4.238618 3.733936 0.000000 4.474314 2.900605 3.495224 4.086779 3.957188 2.149922 4.828272 5.528852 5.903353 4.903583 2.673764 1.106723 2.922895 2.173429 5.176905 6.526863 6.530556 6.664157 5.555378 5.590390 4.457117 3.739137 2.683314 1.779326 0.000000 2.440004 6.365031 3.089919 4.782458 2.880647 2.847429 3.559735 4.837507 5.869705 5.704511 2.207913 3.757545 1.099815 5.014172 4.836390 5.401483 6.199287 6.810132 3.670995 6.673921 5.682325 2.519660 3.109371 4.254599 3.556943 0.000000 2.431345 5.161276 3.835980 5.206951 3.824468 2.832159 4.728066 5.785499 6.649247 6.120537 2.217950 3.045332 1.099944 4.187796 5.525183 6.534509 7.155729 7.514813 5.124338 7.017650 5.844800 3.111536 2.561562 3.712607 2.373760 1.805388 0.000000 6.455727 2.432885 3.876579 3.348755 5.150449 2.814988 4.727103 4.555293 4.378876 3.174299 3.827419 2.199837 5.051593 1.098721 4.004562 5.603728 5.264111 4.713730 5.724973 3.626838 2.258997 4.358903 3.632262 2.488852 3.098171 5.606865 5.052714 0.000000 5.232850 2.428880 4.369459 4.533970 5.540400 2.739418 5.079741 5.088321 5.427361 4.532033 3.041987 2.207964 4.191968 1.100253 4.312112 6.037868 6.372179 5.798442 6.030446 5.222919 3.603447 3.714475 2.383338 3.105403 2.577517 5.028302 4.140814 1.809873 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3887569 0.3639899 0.2233866</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= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 8001 NPrTT= 38011 LenC2= 7152 LenP2D= 22394.</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= 194 RedAO= T EigKep= 3.70D-03 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29.</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">-1795.63327102299</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1795.48059791613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.152673106860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1795.85605419575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.375456279619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.00145065283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145396457080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.05077074831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049320095483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.05319061069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002419862378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.05356965129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000379040598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.05365319604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083544756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.05366078375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007587706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.05407836159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000417577839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.05407695291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001408683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.05407914748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002194573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.05407915200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.05407922373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.05407922473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.05407922489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.05407922490</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">-1796.05407922</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.791565170296e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.012802021775e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.041832604349e+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=182739254.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133844 IEndB=      133844 NGot=   402653184 MDV=   223621271</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   223621271 LenY=   223583194</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=  18915 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">-1.11413163e+00 -5.38199163e-01 -2.38909842e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">17 17 15 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025649376 0.032346118 -0.021008248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020972078 -0.032993238 0.017490774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016221701 0.018112715 0.004277856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012361001 -0.030733844 0.024465941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025007942 0.039010370 0.070525836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039367500 -0.025229003 -0.035147655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014018634 0.021985239 -0.029042393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012611148 -0.003917515 -0.006344445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003135461 -0.000101147 -0.002522671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019526210 -0.014707663 -0.018418503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005615740 0.015970111 -0.005601158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009542382 -0.026024335 0.001158367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002356813 -0.008722043 0.013812449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007449749 0.017056035 -0.012497666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004462230 -0.007144117 -0.010432198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003491745 0.004437760 -0.001616025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003076476 0.001945844 0.003735034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002732031 -0.003593896 -0.005187167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000082439 0.010846070 0.010383242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001117195 -0.003347270 0.005355011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005154494 -0.004334974 -0.008581129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003962183 0.006940572 -0.001109612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003906283 -0.004669395 -0.001815294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003784182 -0.004037245 0.002602146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007781158 0.002515970 0.003892843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007292785 -0.002288417 0.004369623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000173544 -0.006440637 0.001970453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004658984 0.000675163 -0.002115292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000909344 0.006442772 -0.002600119</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.070525836</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016074377</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">-1796.10988242210</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.10993493369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052511596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.10992508596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009847738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.10993605139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010965437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.10993637467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000323274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.10993639177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.10993639266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.10993639268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.10993639266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</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">-1796.10993639</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">1.789848464477e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.910266866113e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.991992560056e+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=182739254.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133844 IEndB=      133844 NGot=   402653184 MDV=   223621271</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   223621271 LenY=   223583194</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=  18915 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="194">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194</array>
                     <array dataType="xsd:string" dictRef="x:label" size="194">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 O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="194">-100.693466 -100.690287 -76.505495 -18.793556 -18.742918 -14.037937 -14.028280 -9.974141 -9.966096 -9.963957 -9.959141 -9.956914 -9.956802 -9.927575 -9.172073 -9.168904 -6.997827 -6.994593 -6.984258 -6.983998 -6.981135 -6.980857 -6.475651 -4.692480 -4.691458 -4.691090 -0.958608 -0.893003 -0.858904 -0.843208 -0.779527 -0.768913 -0.729626 -0.693405 -0.655743 -0.636740 -0.597905 -0.587437 -0.562339 -0.528942 -0.488670 -0.474373 -0.461932 -0.442765 -0.438527 -0.425167 -0.423429 -0.409618 -0.406170 -0.395725 -0.377987 -0.366118 -0.362365 -0.354846 -0.351089 -0.340841 -0.337839 -0.335001 -0.302172 -0.266988 -0.263810 -0.258838 -0.257474 -0.256067 -0.248840 -0.246187 -0.229327 -0.214339 -0.048946 -0.031628 -0.026140 0.008446 0.033137 0.044016 0.056017 0.066663 0.068568 0.084943 0.087674 0.092622 0.098497 0.101380 0.114807 0.123437 0.130118 0.135965 0.144264 0.151045 0.158105 0.171844 0.179986 0.182887 0.189019 0.191196 0.196620 0.211005 0.217469 0.232188 0.246629 0.253027 0.271797 0.273869 0.289911 0.298830 0.301769 0.313989 0.325068 0.330027 0.338914 0.342909 0.369833 0.378620 0.388718 0.394570 0.415395 0.432602 0.443826 0.450853 0.486055 0.498390 0.554343 0.560782 0.571712 0.607130 0.611625 0.620408 0.634825 0.674861 0.693011 0.710800 0.715658 0.719745 0.738709 0.760647 0.776415 0.778512 0.797363 0.814043 0.853961 0.855947 0.870287 0.883213 0.912393 0.919238 0.944474 0.953338 0.965264 0.976513 1.000433 1.010327 1.041006 1.050816 1.059402 1.076443 1.105801 1.110921 1.123036 1.134378 1.153957 1.188479 1.228866 1.249465 1.319300 1.343006 1.394802 1.431299 1.587311 1.668936 4.689658 4.708403 4.762220 5.899464 5.900689 5.903291 5.905600 5.917164 5.921736 6.309646 8.641353 8.672961 22.443102 22.463299 22.492126 22.544476 22.582724 22.615554 22.617741 31.439998 31.484799 41.490507 41.518154 166.678276 217.512825 217.549072</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3237.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-14T22:31:44.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl Cl P O O N N C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.011105 0.002305 1.358965 -0.470003 -0.588395 -0.475283 -0.643852 -0.411433 -0.357899 -0.322991 -0.365291 -0.290526 -0.664332 -0.671101 0.218852 0.242609 0.247432 0.209226 0.323225 0.244232 0.207624 0.225042 0.263583 0.264587 0.268540 0.341516 0.290049 0.279259 0.285164</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="x:label"
                               size="194">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="194">0.74383 1.22404 0.97394 1.01242 1.08114 0.92888 1.79741 1.79348 1.79652 0.22820 0.22850 0.22824 0.85030 0.80032 0.83926 0.87698 0.80176 0.85801 0.74383 1.22404 0.97397 1.01236 1.08221 0.92740 1.79554 1.79101 1.80082 0.22830 0.22869 0.22789 0.82700 0.76893 0.89408 0.83211 0.75449 0.94220 0.74222 1.22736 0.95384 1.02708 1.01599 0.26456 1.82974 1.82868 1.83168 0.16589 0.16575 0.16447 0.55647 0.54499 0.59007 0.31773 0.28465 0.16071 1.13247 0.85931 0.94180 0.95411 1.19812 1.09692 1.09159 0.44769 0.37962 0.37334 1.13272 0.85902 0.96779 1.00065 1.20682 1.11847 0.98733 0.49571 0.45057 0.36422 1.15933 0.83107 0.80510 0.81318 0.97703 0.95561 1.09881 0.25884 0.22039 0.39135 1.15919 0.83126 0.80381 0.80594 1.10634 0.99329 0.99813 0.43881 0.30233 0.27798 1.17435 0.81429 0.73253 0.62500 0.89642 0.89310 0.82846 0.14877 0.15036 0.09906 1.17427 0.81428 0.72580 0.61187 0.88424 0.86910 0.91718 0.12804 0.06022 0.18163 1.17446 0.81415 0.74678 0.62328 0.89079 0.90294 0.77340 0.12458 0.13511 0.09757 1.17435 0.81421 0.73571 0.61156 0.89791 0.84956 0.87700 0.12177 0.10285 0.12686 1.17434 0.81426 0.73568 0.60472 0.91717 0.80595 0.90588 0.14677 0.04703 0.11551 1.17449 0.81410 0.73771 0.76322 0.88780 0.82183 0.87022 0.20612 0.15570 0.13495 1.17450 0.81406 0.73793 0.76495 0.87388 0.78425 0.91600 0.21842 0.12143 0.16625 0.51280 0.26337 0.51405 0.24698 0.50947 0.25631 0.50869 0.28151 0.48609 0.16376 0.51403 0.24310 0.51449 0.29052 0.50931 0.22041 0.51223 0.25233 0.50969 0.21875 0.51246 0.24959 0.50802 0.19596 0.51130 0.22315 0.51275 0.21806 0.51187 0.22400</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl Cl P O O N N C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.063216 -0.054869 1.328118 -0.474970 -0.583323 -0.510715 -0.717066 -0.362348 -0.366642 -0.283042 -0.311785 -0.267315 -0.566144 -0.571667 0.223826 0.238977 0.234226 0.209797 0.350155 0.242864 0.194988 0.270290 0.235438 0.271562 0.237952 0.296025 0.265549 0.269197 0.264138</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">-1.64151919e+00 -1.66967179e-01 -1.92928431e+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">-4.1723 -0.4244 -4.9038</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.4525</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.9286 -118.6033 -115.5379</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.8286 10.2135 0.5683</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.4280 -6.2467 -3.1813 -1.8286 10.2135 0.5683</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-166.9090 18.8196 -24.4389 -99.7576 0.5859 -2.1354 -25.4806 -11.4767 4.4462 5.3539</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2960.1815 -2884.8405 -721.4988 -89.5270 111.0004 -52.4841 36.1721 79.9088 -4.0083 -1040.3965 -593.3454 -574.9694 24.5989 50.3679 -18.5242</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">-1796.1099364</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.731E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.443E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.0094951,-4.6442769,-2.3652182,-1.3595099,7.5934745,0.4225109</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H15Cl2N2O2P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.6415192 -0.1669672 -1.9292843</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="3.13247383"
                        y3="3.21992826"
                        z3="-0.764141">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000030872 -0.000026655 0.000034484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000033582 0.000038737 -0.000015618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000132532 -0.000162005 -0.000075620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000020049 -0.000053922 0.000017399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000004036 0.000117964 0.000127771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000123487 -0.000047790 -0.000024401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000132048 0.000089484 -0.000083633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000035494 -0.000016909 -0.000008992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002686 -0.000015831 0.000009959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000013983 0.000035641 -0.000010253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000035049 0.000077405 -0.000021173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000071911 -0.000051415 0.000045119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000006709 0.000017168 -0.000032965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000014771 -0.000014061 -0.000009629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007710 -0.000005323 0.000009912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000010515 -0.000005796 -0.000003466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000010117 0.000001398 -0.000018571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006798 -0.000008661 0.000001708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000021190 -0.000010348 0.000002948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006919 0.000003963 -0.000000300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000994 0.000012737 0.000001022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002295 -0.000025388 0.000004347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000011605 0.000009229 0.000033147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000018678 0.000035649 -0.000003843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000015565 0.000012865 -0.000001275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000020081 0.000013265 -0.000017122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000029102 -0.000018802 0.000005489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000017236 -0.000013272 0.000010985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000386 0.000010669 0.000022572</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.62811334"
                        y3="-3.65178064"
                        z3="-0.10014287"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-0.80746651"
                        y3="0.46449295"
                        z3="0.89573754"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.67278713"
                        y3="-1.05549888"
                        z3="0.99987259"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.61460439"
                        y3="1.15912644"
                        z3="2.31335002"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.62499317"
                        y3="-0.0239686"
                        z3="-0.01071398"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.69190112"
                        y3="1.42063399"
                        z3="-0.24152098"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.39304638"
                        y3="0.75981666"
                        z3="-1.37306329"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.225131"
                        y3="-0.46045606"
                        z3="-0.90495189"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.34018622"
                        y3="-1.53706922"
                        z3="-0.24745308"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.38578624"
                        y3="1.03692827"
                        z3="-0.71945222"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.39505767"
                        y3="-1.20138538"
                        z3="0.47010711"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.1599466"
                        y3="1.95255872"
                        z3="0.24918449"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.5110402"
                        y3="-2.23377958"
                        z3="-0.6612907"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.64500438"
                        y3="0.43344923"
                        z3="-2.12313488"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.03763231"
                        y3="1.51219399"
                        z3="-1.85908031"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.0006743"
                        y3="-0.13118299"
                        z3="-0.18886912"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.73631718"
                        y3="-0.91628444"
                        z3="-1.77562561"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.08925501"
                        y3="2.28602509"
                        z3="0.1292393"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.93214472"
                        y3="-2.40186835"
                        z3="0.09307347"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.5654898"
                        y3="-1.88197918"
                        z3="-0.96270014"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.68207557"
                        y3="1.64572749"
                        z3="-1.31267968"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.08914037"
                        y3="0.55393381"
                        z3="-1.42123269"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.88295079"
                        y3="-1.65914793"
                        z3="1.3337001"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.40672924"
                        y3="-0.90583469"
                        z3="0.8077552"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.49079157"
                        y3="2.52981202"
                        z3="0.90386277"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.90887479"
                        y3="1.41385379"
                        z3="0.84816685"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.5425625"
                        y3="-2.69183202"
                        z3="-0.90506771"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.98690456"
                        y3="-1.82291273"
                        z3="-1.56422932"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">245.96686099999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h10H,1-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,13,14,8,11,12,10,1,2,7,6,5,4,3/E:(2,3)(5,6)(8,9)/CRV:12.1,14.4/rA:29ClClP4OO1NNCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s7;s8;s4s9;s6;s6;s1s11;s2s12;s8;s8;s9;s9;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000084061</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H15Cl2N2O2P)]</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="3.13247"
                        y3="3.21993"
                        z3="-0.76414"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.62811"
                        y3="-3.65178"
                        z3="-0.10014"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-0.80747"
                        y3="0.46449"
                        z3="0.89574"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.67279"
                        y3="-1.0555"
                        z3="0.99987"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.6146"
                        y3="1.15913"
                        z3="2.31335"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.62499"
                        y3="-0.02397"
                        z3="-0.01071"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.6919"
                        y3="1.42063"
                        z3="-0.24152"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.39305"
                        y3="0.75982"
                        z3="-1.37306"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.22513"
                        y3="-0.46046"
                        z3="-0.90495"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.34019"
                        y3="-1.53707"
                        z3="-0.24745"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.38579"
                        y3="1.03693"
                        z3="-0.71945"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.39506"
                        y3="-1.20139"
                        z3="0.47011"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.15995"
                        y3="1.95256"
                        z3="0.24918"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.51104"
                        y3="-2.23378"
                        z3="-0.66129"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.6450"
                        y3="0.43345"
                        z3="-2.12313"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.03763"
                        y3="1.51219"
                        z3="-1.85908"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.00067"
                        y3="-0.13118"
                        z3="-0.18887"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.73632"
                        y3="-0.91628"
                        z3="-1.77563"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.08926"
                        y3="2.28602"
                        z3="0.12924"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.93215"
                        y3="-2.40187"
                        z3="0.09307"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.56549"
                        y3="-1.88198"
                        z3="-0.9627"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.68208"
                        y3="1.64573"
                        z3="-1.31268"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.08914"
                        y3="0.55393"
                        z3="-1.42123"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.88295"
                        y3="-1.65915"
                        z3="1.3337"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.40673"
                        y3="-0.90584"
                        z3="0.80776"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.49079"
                        y3="2.52981"
                        z3="0.90386"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.90888"
                        y3="1.41385"
                        z3="0.84817"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.54256"
                        y3="-2.69183"
                        z3="-0.90507"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.98691"
                        y3="-1.82291"
                        z3="-1.56423"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
               </bondArray>
               <formula concise="C 7 H 15 Cl 2 N 2 O 2 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">245.96686099999988</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/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h10H,1-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,13,14,8,11,12,10,1,2,7,6,5,4,3/E:(2,3)(5,6)(8,9)/CRV:12.1,14.4/rA:29ClClP4OO1NNCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s7;s8;s4s9;s6;s6;s1s11;s2s12;s8;s8;s9;s9;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/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-17831.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=000084061-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000084061</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">35 35 31 16 16 14 14 12 12 12 12 12 12 12 1 1 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="29">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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">3 3 1 0 0 2 2 0 0 0 0 0 0 0 1 1 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="29">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 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">0.000324 0.000094 0.104014 0.031961</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.127948e-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">1332.3159145163</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">432</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="3.132474"
                                 y3="3.219928"
                                 z3="-0.764141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.628113"
                                 y3="-3.651781"
                                 z3="-0.100143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-0.807467"
                                 y3="0.464493"
                                 z3="0.895738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.672787"
                                 y3="-1.055499"
                                 z3="0.999873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.614604"
                                 y3="1.159126"
                                 z3="2.31335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.624993"
                                 y3="-0.023969"
                                 z3="-0.010714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.691901"
                                 y3="1.420634"
                                 z3="-0.241521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.393046"
                                 y3="0.759817"
                                 z3="-1.373063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.225131"
                                 y3="-0.460456"
                                 z3="-0.904952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.340186"
                                 y3="-1.537069"
                                 z3="-0.247453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.385786"
                                 y3="1.036928"
                                 z3="-0.719452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.395058"
                                 y3="-1.201385"
                                 z3="0.470107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.159947"
                                 y3="1.952559"
                                 z3="0.249184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.51104"
                                 y3="-2.23378"
                                 z3="-0.661291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.645004"
                                 y3="0.433449"
                                 z3="-2.123135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.037632"
                                 y3="1.512194"
                                 z3="-1.85908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.000674"
                                 y3="-0.131183"
                                 z3="-0.188869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.736317"
                                 y3="-0.916284"
                                 z3="-1.775626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.089255"
                                 y3="2.286025"
                                 z3="0.129239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.932145"
                                 y3="-2.401868"
                                 z3="0.093073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.56549"
                                 y3="-1.881979"
                                 z3="-0.9627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.682076"
                                 y3="1.645727"
                                 z3="-1.31268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.08914"
                                 y3="0.553934"
                                 z3="-1.421233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.882951"
                                 y3="-1.659148"
                                 z3="1.3337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.406729"
                                 y3="-0.905835"
                                 z3="0.807755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.490792"
                                 y3="2.529812"
                                 z3="0.903863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.908875"
                                 y3="1.413854"
                                 z3="0.848167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.542563"
                                 y3="-2.691832"
                                 z3="-0.905068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.986905"
                                 y3="-1.822913"
                                 z3="-1.564229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 15 Cl 2 N 2 O 2 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">245.96686099999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h10H,1-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,13,14,8,11,12,10,1,2,7,6,5,4,3/E:(2,3)(5,6)(8,9)/CRV:12.1,14.4/rA:29ClClP4OO1NNCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s7;s8;s4s9;s6;s6;s1s11;s2s12;s8;s8;s9;s9;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 6.922114 0.000000 5.086330 5.453320 0.000000 6.669449 5.142806 1.752141 0.000000 5.268629 6.283708 1.590388 2.783799 0.000000 4.168691 4.145058 1.764141 2.713878 2.887488 0.000000 5.175441 6.664226 1.729100 2.769957 2.785017 2.740100 0.000000 6.079005 6.804011 2.783655 3.073267 4.112413 3.402775 1.486160 0.000000 7.347394 6.715113 3.153270 2.528281 4.449198 3.976636 2.515837 1.549374 0.000000 7.269525 5.401639 2.768097 1.494374 4.099367 3.337335 3.027923 2.558413 1.540950 0.000000 2.796141 4.889879 2.783322 4.085241 3.635159 1.485469 3.138121 3.844941 4.851507 4.553143 0.000000 4.908156 2.801794 2.794177 3.116666 3.606702 1.486774 4.112264 4.646861 4.877080 3.818327 2.534794 0.000000 1.891788 5.634699 3.381999 4.929685 3.548021 2.516007 3.919243 4.978360 6.012798 5.716236 1.541415 3.252879 0.000000 5.690567 1.890361 3.883361 3.779493 4.987852 2.468116 4.877477 4.970928 5.063138 3.935557 3.273622 1.536018 4.333068 0.000000 5.695228 6.248290 3.133054 3.459901 4.612020 3.134396 2.125372 1.108463 2.186284 2.807918 3.394142 4.317356 4.734263 4.383117 0.000000 6.495033 7.865187 3.695989 4.077924 4.837860 4.380762 2.106151 1.103528 2.199287 3.518775 4.592522 5.695381 5.626147 6.013105 1.781244 0.000000 7.902068 7.506217 3.424584 2.772458 4.403574 4.630338 2.782327 2.186473 1.105741 2.176504 5.537143 5.540172 6.518215 5.918031 3.099899 2.533326 0.000000 8.081562 7.127142 4.197725 3.461348 5.547265 4.788754 3.463279 2.185349 1.107774 2.160988 5.582695 5.608530 6.862656 5.523793 2.513192 2.528365 1.789990 0.000000 5.379290 7.587076 2.355521 3.478108 2.866154 3.566904 1.021888 2.162987 3.146891 3.849794 3.788988 4.941524 4.263954 5.832298 2.950014 2.334876 3.098001 4.073832 0.000000 8.313784 5.702288 3.657124 2.054502 4.793882 4.280001 4.032577 3.526533 2.202493 1.101930 5.579430 4.506440 6.701851 4.509902 3.821954 4.375147 2.525323 2.519065 4.763204 0.000000 6.938281 4.632765 3.087770 2.132199 4.570012 3.026003 3.382799 2.798631 2.185971 1.109367 4.158031 3.358718 5.481900 3.111213 2.591166 3.806719 3.097454 2.511156 4.340382 1.803521 0.000000 2.963689 5.772426 2.913960 4.264962 3.881527 2.118079 2.614157 3.200759 4.457411 4.516522 1.103523 3.434053 2.172019 4.020207 2.746226 3.761996 5.133080 5.128393 3.188948 5.605512 4.197469 0.000000 2.937318 4.441150 3.710349 4.754379 4.650118 2.113590 4.054523 4.487171 5.434796 5.036763 1.104756 2.672089 2.179784 2.946703 3.801449 5.233905 6.250915 6.018562 4.781536 6.020232 4.415908 1.784272 0.000000 5.767727 3.011990 2.749395 2.647193 3.338421 2.132558 4.312336 4.889797 4.829572 3.592153 3.425945 1.103446 3.981372 2.169029 4.766469 5.968436 5.338791 5.617597 5.084203 4.079920 3.364219 4.238617 3.733936 0.000000 4.474314 2.900605 3.495225 4.086779 3.957188 2.149921 4.828272 5.528852 5.903353 4.903583 2.673764 1.106722 2.922896 2.173429 5.176904 6.526863 6.530556 6.664156 5.555378 5.590390 4.457117 3.739136 2.683314 1.779325 0.000000 2.440004 6.365031 3.089920 4.782458 2.880647 2.847430 3.559735 4.837507 5.869706 5.704511 2.207913 3.757544 1.099815 5.014172 4.836390 5.401484 6.199287 6.810133 3.670996 6.673921 5.682325 2.519661 3.109371 4.254599 3.556944 0.000000 2.431345 5.161277 3.835981 5.206952 3.824468 2.832160 4.728066 5.785499 6.649248 6.120537 2.217950 3.045332 1.099944 4.187797 5.525183 6.534509 7.155729 7.514813 5.124338 7.017650 5.844801 3.111536 2.561563 3.712607 2.373761 1.805387 0.000000 6.455727 2.432884 3.876580 3.348755 5.150449 2.814988 4.727103 4.555294 4.378876 3.174299 3.827418 2.199838 5.051593 1.098720 4.004562 5.603728 5.264111 4.713731 5.724973 3.626839 2.258998 4.358902 3.632262 2.488852 3.098171 5.606865 5.052714 0.000000 5.232850 2.428879 4.369460 4.533971 5.540399 2.739418 5.079741 5.088321 5.427362 4.532033 3.041987 2.207964 4.191968 1.100253 4.312112 6.037868 6.372179 5.798442 6.030447 5.222920 3.603448 3.714474 2.383338 3.105403 2.577517 5.028302 4.140814 1.809872 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H15Cl2N2O2P</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="-3.986019"
                                 y3="-1.64318"
                                 z3="-0.512689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.433165"
                                 y3="4.280701"
                                 z3="-0.064884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="0.854172"
                                 y3="-0.933562"
                                 z3="0.880062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.310998"
                                 y3="0.0397"
                                 z3="0.900482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.450111"
                                 y3="-1.463679"
                                 z3="2.324031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.257426"
                                 y3="0.140451"
                                 z3="0.029745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.154964"
                                 y3="-2.188243"
                                 z3="-0.271063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.013733"
                                 y3="-1.914555"
                                 z3="-1.452706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.327213"
                                 y3="-1.19325"
                                 z3="-1.058944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.053273"
                                 y3="0.167717"
                                 z3="-0.390174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.449379"
                                 y3="-0.471011"
                                 z3="-0.612111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.393511"
                                 y3="1.53961"
                                 z3="0.513822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.496031"
                                 y3="-0.940581"
                                 z3="0.417445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.09887"
                                 y3="2.510935"
                                 z3="-0.639029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.449804"
                                 y3="-1.290911"
                                 z3="-2.175024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.227073"
                                 y3="-2.877434"
                                 z3="-1.947807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.912539"
                                 y3="-1.831906"
                                 z3="-0.371794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.939221"
                                 y3="-1.017092"
                                 z3="-1.965354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.144254"
                                 y3="-3.138656"
                                 z3="0.104244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.986636"
                                 y3="0.67792"
                                 z3="-0.10246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.475727"
                                 y3="0.819986"
                                 z3="-1.076964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.125079"
                                 y3="-1.332265"
                                 z3="-1.221073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.900852"
                                 y3="0.272936"
                                 z3="-1.2927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.315752"
                                 y3="1.723262"
                                 z3="1.338935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.410452"
                                 y3="1.728641"
                                 z3="0.907438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.119755"
                                 y3="-1.753727"
                                 z3="1.055257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.891677"
                                 y3="-0.121796"
                                 z3="1.03626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.957158"
                                 y3="2.486909"
                                 z3="-0.941377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.757006"
                                 y3="2.352894"
                                 z3="-1.506461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 15 Cl 2 N 2 O 2 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">245.96686099999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h10H,1-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,13,14,8,11,12,10,1,2,7,6,5,4,3/E:(2,3)(5,6)(8,9)/CRV:12.1,14.4/rA:29ClClP4OO1NNCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s7;s8;s4s9;s6;s6;s1s11;s2s12;s8;s8;s9;s9;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3887568 0.3639899 0.2233866</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= 8001 NPrTT= 38011 LenC2= 7152 LenP2D= 22394.</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= 194 RedAO= T EigKep= 3.70D-03 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29.</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">-1795.69341622631</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1795.38066386957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.312752356741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1795.81563432101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.434970451441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.04514004561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.229505724604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.10197347990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056833434282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.10804052218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006067042288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.10938508761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001344565424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.10970445934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000319371735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.10973385845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029399112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.10975054255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016684097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.10989199704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141454489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.10989105881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000938227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.10989253804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001479227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.10989274724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000209201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.10989276940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.10989276993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.10989276999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1796.10989277003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-1796.10989277</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">1.789848553031e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.910266894200e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.991992533882e+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=182739574.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      134164 IEndB=      134164 NGot=   402653184 MDV=   223620951</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   223620951 LenY=   223582874</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=  18915 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 402652696 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=182614085.</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= 18915 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 9.52D-15 1.11D-09 XBig12= 1.60D+02 4.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 9.52D-15 1.11D-09 XBig12= 4.29D+01 1.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 9.52D-15 1.11D-09 XBig12= 1.38D-01 5.18D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 9.52D-15 1.11D-09 XBig12= 3.91D-05 5.62D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 9.52D-15 1.11D-09 XBig12= 4.77D-09 7.99D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 9.52D-15 1.11D-09 XBig12= 2.84D-13 5.03D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 409 with 90 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 134.57 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">144.732 2.927 145.986 -2.056 3.570 112.979</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">214.390 12.912 233.808 1.566 2.517 216.369</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">PT1610.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-14T22:39:24.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-100.69347 -100.69028 -76.50550 -18.79357 -18.74289 -14.03791 -14.02831 -9.97415 -9.96609 -9.96397 -9.95914 -9.95691 -9.95679 -9.92758 -9.17207 -9.16890 -6.99783 -6.99459 -6.98426 -6.98400 -6.98113 -6.98085 -6.47565 -4.69248 -4.69146 -4.69109 -0.95861 -0.89300 -0.85889 -0.84322 -0.77952 -0.76891 -0.72963 -0.69340 -0.65574 -0.63675 -0.59791 -0.58743 -0.56234 -0.52894 -0.48867 -0.47438 -0.46194 -0.44277 -0.43853 -0.42517 -0.42343 -0.40962 -0.40616 -0.39574 -0.37798 -0.36612 -0.36236 -0.35484 -0.35109 -0.34084 -0.33784 -0.33500 -0.30218 -0.26700 -0.26381 -0.25884 -0.25748 -0.25607 -0.24883 -0.24618 -0.22933 -0.21433</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="126">-0.04895 -0.03163 -0.02615 0.00842 0.03317 0.04399 0.05602 0.06666 0.06856 0.08494 0.08770 0.09258 0.09849 0.10140 0.11481 0.12344 0.13011 0.13595 0.14427 0.15104 0.15810 0.17185 0.18000 0.18289 0.18902 0.19119 0.19662 0.21099 0.21745 0.23219 0.24664 0.25303 0.27176 0.27387 0.28989 0.29882 0.30175 0.31393 0.32505 0.33000 0.33883 0.34292 0.36982 0.37862 0.38872 0.39458 0.41540 0.43264 0.44384 0.45086 0.48606 0.49836 0.55436 0.56080 0.57173 0.60715 0.61163 0.62044 0.63483 0.67487 0.69299 0.71082 0.71563 0.71976 0.73873 0.76066 0.77640 0.77851 0.79732 0.81400 0.85395 0.85595 0.87027 0.88321 0.91238 0.91923 0.94446 0.95332 0.96526 0.97654 1.00043 1.01035 1.04100 1.05083 1.05940 1.07645 1.10579 1.11093 1.12304 1.13437 1.15395 1.18847 1.22888 1.24946 1.31930 1.34301 1.39480 1.43130 1.58734 1.66891 4.68962 4.70839 4.76221 5.89947 5.90069 5.90329 5.90562 5.91716 5.92174 6.30964 8.64135 8.67295 22.44310 22.46329 22.49213 22.54447 22.58273 22.61556 22.61773 31.43999 31.48481 41.49049 41.51818 166.67827 217.51282 217.54907</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl Cl P O O N N C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.063224 -0.054860 1.328233 -0.474900 -0.583286 -0.511046 -0.717016 -0.362129 -0.366958 -0.283144 -0.311713 -0.266916 -0.566238 -0.571699 0.223795 0.238967 0.234351 0.209808 0.350206 0.242906 0.195004 0.270238 0.235432 0.271396 0.237877 0.296042 0.265566 0.269173 0.264138</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Cl Cl P O O N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.063224 -0.054860 1.328233 -0.474900 -0.583286 -0.511046 -0.366810 0.100632 0.077201 0.154766 0.193956 0.242357 -0.004630 -0.038388</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">1.43443545e+00 -5.91227459e-01 -2.00950136e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.44732048e+02 2.92725752e+00 1.45986032e+02 -2.05637385e+00 3.56972460e+00 1.12979409e+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">-24.2355 -9.3837 -0.0011 0.0015 0.0026 6.7089 7.5642 36.1644 53.1187</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        id="a21"
                        x3="-1.56549"
                        y3="-1.881979"
                        z3="-0.9627"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.682076"
                        y3="1.645727"
                        z3="-1.31268"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.08914"
                        y3="0.553934"
                        z3="-1.421233"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.882951"
                        y3="-1.659148"
                        z3="1.3337"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.406729"
                        y3="-0.905835"
                        z3="0.807755"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.490792"
                        y3="2.529812"
                        z3="0.903863"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.908875"
                        y3="1.413854"
                        z3="0.848167"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.542563"
                        y3="-2.691832"
                        z3="-0.905068"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.986905"
                        y3="-1.822913"
                        z3="-1.564229"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">245.96686099999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h10H,1-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,13,14,8,11,12,10,1,2,7,6,5,4,3/E:(2,3)(5,6)(8,9)/CRV:12.1,14.4/rA:29ClClP4OO1NNCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s7;s8;s4s9;s6;s6;s1s11;s2s12;s8;s8;s9;s9;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
