<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000265586</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)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="5.29122"
                        y3="1.64256"
                        z3="-1.42863"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.82809"
                        y3="-0.89831"
                        z3="-0.50007"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-1.23416"
                        y3="1.03452"
                        z3="-0.18774"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.49481"
                        y3="2.46082"
                        z3="0.61161"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.39013"
                        y3="1.15809"
                        z3="-1.64677"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.33866"
                        y3="0.50658"
                        z3="0.34956"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.33845"
                        y3="-0.09093"
                        z3="0.59392"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.63485"
                        y3="0.66814"
                        z3="1.79983"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.3492"
                        y3="2.12013"
                        z3="2.2119"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.81268"
                        y3="-0.7626"
                        z3="-0.26579"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.1098"
                        y3="2.51889"
                        z3="2.00042"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.32526"
                        y3="-0.78661"
                        z3="-0.31058"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.62103"
                        y3="-0.4463"
                        z3="0.08791"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.0290"
                        y3="0.32658"
                        z3="-0.79483"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.02196"
                        y3="-1.93054"
                        z3="0.10835"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.51557"
                        y3="-1.0915"
                        z3="0.97195"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.0030"
                        y3="-0.21088"
                        z3="-1.24827"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.42274"
                        y3="0.28394"
                        z3="-0.8472"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.41755"
                        y3="-1.97152"
                        z3="0.04754"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.1160"
                        y3="-0.85925"
                        z3="-0.4290"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.77133"
                        y3="-1.49152"
                        z3="0.51376"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.26429"
                        y3="-0.61682"
                        z3="-1.67989"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.15412"
                        y3="-1.25709"
                        z3="-0.80907"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.71936"
                        y3="0.44917"
                        z3="1.96085"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.08268"
                        y3="-0.04907"
                        z3="2.44652"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.63576"
                        y3="2.27222"
                        z3="3.27074"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.0062"
                        y3="2.8033"
                        z3="1.62502"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.43899"
                        y3="-0.82585"
                        z3="-1.32501"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.42265"
                        y3="-1.66591"
                        z3="0.26006"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.81664"
                        y3="1.91841"
                        z3="2.60236"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.27653"
                        y3="3.5941"
                        z3="2.22867"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.18556"
                        y3="-0.36487"
                        z3="1.57442"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.48451"
                        y3="1.2188"
                        z3="-1.12161"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.47938"
                        y3="-2.79913"
                        z3="0.48006"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.23555"
                        y3="-1.27949"
                        z3="2.00296"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.32908"
                        y3="0.28252"
                        z3="-1.95895"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.9601"
                        y3="-2.86197"
                        z3="0.3680"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.45793"
                        y3="-1.98968"
                        z3="1.19759"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.55824"
                        y3="-0.43181"
                        z3="-2.71385"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.13352"
                        y3="-1.56791"
                        z3="-1.16033"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
               </bondArray>
               <formula concise="C16H17Cl2N2O2P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.06316099999975</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/C16H17Cl2N2O2P/c17-15-8-7-13(11-16(15)18)12-20-9-4-10-22-23(20,21)19-14-5-2-1-3-6-14/h1-3,5-8,11,19H,4,9-10,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,9,16,17,15,19,8,11,14,10,12,13,20,18,2,1,7,6,5,4,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,21.1,23.4/rA:40ClClP4OO1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s8;s6;s4s9;s10;s7;s12;s12;s13;s13;s1s14;s15;s2s18s19;s16;s17;s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s7;s14;s15;s16;s17;s19;s21;s22;s23;/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-25931.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=000265586.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000265586</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">35 35 31 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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="40">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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="40">3 3 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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="40">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 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="42">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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 3 3 3 3 4 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">18 20 4 5 6 7 11 8 10 13 32 9 24 25 11 26 27 12 28 29 30 31 14 15 16 17 18 33 19 34 21 35 22 36 20 20 37 23 38 23 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.7141 1.714 1.6557 1.4725 1.7439 1.7599 1.4424 1.489 1.488 1.4238 1.0295 1.5361 1.118 1.1124 1.5272 1.1074 1.1148 1.5134 1.125 1.1156 1.1057 1.1117 1.4032 1.4034 1.4135 1.4095 1.3954 1.0951 1.3975 1.0895 1.3953 1.0848 1.3935 1.0967 1.4009 1.3972 1.0909 1.3969 1.0896 1.4 1.0907 1.0859</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">4 4 4 5 5 6 3 3 3 8 3 3 13 6 6 6 9 9 24 8 8 8 11 11 26 6 6 6 12 12 28 4 4 4 9 9 30 10 10 14 7 7 16 12 12 18 12 12 19 13 13 21 13 13 22 1 1 14 15 15 20 2 2 18 16 16 23 17 17 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">5 6 7 6 7 7 11 8 10 10 13 32 32 9 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 14 15 15 16 17 17 18 33 33 19 34 34 21 35 35 22 36 36 14 20 20 20 37 37 18 19 19 23 38 38 23 39 39 22 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">112.9172 104.7163 103.7503 115.2274 115.2954 103.6204 117.228 116.5285 114.7153 115.5921 124.5414 120.0011 113.944 109.0774 108.1777 113.4233 109.0791 111.1724 105.7525 112.7865 109.766 109.1746 110.1049 109.2754 105.467 110.1296 109.3597 112.6023 107.6512 110.5191 106.3884 112.199 109.3715 101.3381 113.1749 111.5524 108.5174 119.9261 120.0172 120.046 117.4985 122.637 119.8428 119.3178 119.9972 120.6841 120.4429 120.2952 119.2611 119.6726 120.6745 119.653 119.3563 121.5299 119.1136 119.6422 119.8245 120.5333 119.3874 120.5197 120.0928 120.0364 119.6927 120.2709 120.6288 119.4789 119.8922 121.0533 119.217 119.7297 119.4457 120.3596 120.1948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">5 6 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 3 3 3 3 10 10 10 3 3 3 8 8 8 3 3 32 32 6 6 6 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 6 6 28 28 29 29 10 10 15 15 10 10 14 14 7 7 17 17 7 7 16 16 12 12 33 33 12 12 34 34 13 13 35 35 13 13 36 36 1 1 14 14 15 15 37 37 16 16 38 38 17 17 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">11 11 11 8 10 8 10 8 10 13 32 13 32 13 32 9 30 31 9 24 25 9 24 25 12 28 29 12 28 29 16 17 16 17 11 26 27 11 26 27 11 26 27 4 30 31 4 30 31 4 30 31 14 15 14 15 14 15 18 33 18 33 19 34 19 34 21 35 21 35 22 36 22 36 1 20 1 20 20 37 20 37 23 38 23 38 23 39 23 39 2 19 2 19 2 18 2 18 22 40 22 40 21 40 21 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">-167.8875 -41.768 66.5885 41.7254 -178.7003 166.3921 -54.0335 -66.7262 72.8481 97.9025 -67.1936 -26.0878 168.8161 -152.9266 41.9773 54.2213 -72.2221 173.3309 -52.2906 -170.8189 72.2027 168.4879 49.9596 -67.0188 152.0158 33.9106 -84.1375 -68.0224 173.8724 55.8243 -164.773 16.924 1.1213 -177.1817 60.9448 -175.8843 -60.7345 178.9075 -57.9216 57.2282 -64.8597 58.3112 173.461 -62.5843 61.7749 -175.5062 174.4335 -61.2073 61.5116 59.038 -176.6028 -53.8838 -47.8696 133.3225 71.2832 -107.5248 -172.9165 8.2756 -179.1491 1.1875 -0.3415 179.9951 178.8128 -0.8672 0.0063 -179.6737 -178.3151 1.6441 0.0375 179.9966 178.4096 -1.4094 0.145 -179.6741 -179.6412 0.3702 0.0198 -179.9688 0.3017 -179.682 179.985 0.0013 -0.1792 179.9271 179.8612 -0.0325 -0.1901 179.8853 179.6334 -0.2913 -0.0411 179.9488 179.9475 -0.0626 179.7157 -0.2743 -0.3005 179.7095 0.1363 -179.8379 -179.9704 0.0554 0.0507 -179.9751 179.975 -0.0508</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">231</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 17020 NPrTT= 83967 LenC2= 13742 LenP2D= 41609.</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= 288 RedAO= T EigKep= 5.65D-04 NBF= 288</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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 19 out of a maximum of 231</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="114">0.00172 0.00453 0.00534 0.00693 0.00755 0.00923 0.01243 0.01435 0.01465 0.01828 0.01960 0.01973 0.02030 0.02057 0.02071 0.02104 0.02105 0.02107 0.02109 0.02113 0.02120 0.02126 0.02135 0.02139 0.02141 0.02152 0.02228 0.03238 0.03766 0.04889 0.05179 0.05582 0.05809 0.06161 0.06556 0.07391 0.07846 0.08215 0.08918 0.09472 0.10237 0.11700 0.11870 0.12377 0.12478 0.13500 0.13782 0.15730 0.15776 0.15844 0.15993 0.15999 0.16002 0.16003 0.16005 0.16025 0.16626 0.17763 0.20078 0.21662 0.21946 0.22039 0.22093 0.22719 0.23191 0.23600 0.23844 0.24633 0.24960 0.25292 0.25346 0.27758 0.28277 0.28543 0.28795 0.29339 0.31203 0.31543 0.31859 0.31887 0.32139 0.32380 0.32419 0.32467 0.32885 0.33096 0.33337 0.34230 0.34256 0.34285 0.34714 0.34735 0.34866 0.34899 0.35306 0.35389 0.35564 0.37094 0.39038 0.40872 0.41586 0.41964 0.42097 0.42807 0.43684 0.44836 0.45107 0.45802 0.45905 0.45982 0.46436 0.47019 0.49496 0.71457</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.66491982D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00069943 0.00000026</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000020 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="221">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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="221">3.42209 3.42415 3.30663 3.00341 3.29225 3.29745 2.82217 2.82225 2.80990 2.68774 1.93297 2.92890 2.08681 2.09651 2.91150 2.09383 2.08806 2.88828 2.08860 2.09093 2.09567 2.08165 2.68141 2.67531 2.68457 2.68386 2.65986 2.07345 2.66935 2.07209 2.66622 2.07400 2.66524 2.06919 2.67186 2.66255 2.06719 2.67184 2.07101 2.67287 2.07061 2.06896 1.92996 1.85234 1.81380 2.00268 2.09108 1.74881 2.00919 2.05085 2.06251 2.08062 2.21999 1.99745 2.04493 1.98115 1.87287 1.90824 1.91866 1.90814 1.87145 1.95898 1.90152 1.91535 1.89515 1.90729 1.88395 2.00374 1.86449 1.87589 1.91642 1.91760 1.88126 1.94208 1.90256 1.81166 1.94211 1.95237 1.90827 2.09017 2.11390 2.07912 2.07373 2.12267 2.08678 2.09626 2.09282 2.09407 2.10778 2.09519 2.08016 2.09635 2.09245 2.09439 2.08867 2.10102 2.09347 2.07213 2.11005 2.10100 2.08872 2.11154 2.08291 2.11921 2.07051 2.09346 2.10349 2.08306 2.09663 2.11157 2.07775 2.09385 2.07950 2.10148 2.10219 -2.86852 -0.68632 1.14916 0.59731 -2.10028 2.73402 0.03643 -1.28505 2.30056 1.04371 -2.32376 -1.12074 1.79498 2.95658 -0.41089 0.97493 -1.17339 3.07757 -0.79312 -2.91657 1.34238 1.89972 -0.22373 -2.24797 1.59249 -0.53655 -2.55168 -1.09737 3.05677 1.04164 3.10315 -0.04028 0.19277 -2.95065 1.03213 3.13166 -1.09227 3.12983 -1.05382 1.00543 -1.10342 0.99611 3.05537 -1.12927 0.99622 3.13636 3.05070 -1.10699 1.03315 0.99973 3.12522 -1.01783 -1.24551 1.89507 0.85511 -2.28749 2.92131 -0.22129 3.13482 -0.01604 -0.00578 3.12655 -3.13268 0.01998 0.00791 -3.12262 3.13816 -0.00471 -0.00164 3.13868 -3.13518 0.01240 0.00457 -3.13104 3.13522 -0.00076 0.00289 -3.13308 -0.00344 -3.14060 3.12718 -0.00998 -0.00252 3.13845 3.14035 -0.00186 -0.00341 -3.13808 3.13223 -0.00244 0.00736 -3.13055 -3.13998 0.00530 -3.14121 -0.00319 -0.00398 3.13403 0.00370 3.14013 -3.13727 -0.00084 -0.00072 -3.13716 3.13388 -0.00255</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="221">-0.00004 -0.00003 -0.00006 0.00006 -0.00001 0.00001 0.00001 -0.00005 0.00007 0.00007 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00006 -0.00005 0.00005 0.00018 -0.00015 0.00002 -0.00004 0.00019 -0.00013 -0.00003 -0.00001 0.00013 -0.00008 -0.00003 0.00002 -0.00003 0.00010 -0.00003 -0.00003 -0.00005 0.00010 -0.00001 -0.00005 0.00006 -0.00007 0.00000 0.00001 -0.00004 0.00000 0.00002 0.00001 0.00007 -0.00002 0.00001 -0.00002 0.00002 -0.00006 -0.00002 0.00000 0.00002 -0.00004 0.00002 0.00002 -0.00002 -0.00008 0.00010 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00008 0.00008 0.00011 -0.00015 -0.00020 -0.00014 -0.00019 -0.00020 -0.00024 0.00018 0.00043 0.00032 0.00056 0.00015 0.00040 0.00011 0.00010 0.00017 0.00020 0.00008 0.00012 0.00023 0.00010 0.00014 0.00029 0.00029 0.00029 0.00019 0.00019 0.00019 0.00092 0.00089 0.00065 0.00062 -0.00018 -0.00020 -0.00022 -0.00010 -0.00012 -0.00014 -0.00010 -0.00012 -0.00014 -0.00007 -0.00006 -0.00014 -0.00014 -0.00013 -0.00021 -0.00006 -0.00006 -0.00014 0.00017 0.00017 0.00017 0.00018 0.00020 0.00020 -0.00006 0.00030 -0.00006 0.00030 0.00009 0.00006 0.00010 0.00006 -0.00002 0.00002 0.00001 0.00004 0.00008 0.00014 0.00005 0.00011 -0.00003 -0.00003 -0.00039 -0.00039 -0.00005 -0.00010 -0.00001 -0.00006 -0.00006 -0.00003 -0.00009 -0.00007 -0.00006 -0.00006 -0.00012 -0.00012 0.00011 0.00008 0.00011 0.00008 -0.00007 -0.00004 -0.00002 0.00001 0.00005 0.00006 0.00002 0.00004 0.00001 0.00000 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="221">3.42205 3.42412 3.30657 3.00347 3.29224 3.29746 2.82218 2.82220 2.80998 2.68781 1.93297 2.92893 2.08681 2.09653 2.91149 2.09382 2.08806 2.88831 2.08859 2.09093 2.09569 2.08165 2.68143 2.67528 2.68456 2.68385 2.65985 2.07344 2.66936 2.07209 2.66623 2.07400 2.66524 2.06918 2.67186 2.66255 2.06719 2.67184 2.07101 2.67288 2.07061 2.06896 1.92990 1.85229 1.81385 2.00286 2.09093 1.74883 2.00915 2.05104 2.06238 2.08059 2.21998 1.99758 2.04485 1.98112 1.87289 1.90821 1.91876 1.90811 1.87142 1.95893 1.90162 1.91535 1.89511 1.90736 1.88389 2.00374 1.86450 1.87585 1.91642 1.91762 1.88127 1.94215 1.90254 1.81168 1.94208 1.95239 1.90821 2.09015 2.11390 2.07914 2.07370 2.12268 2.08681 2.09624 2.09274 2.09417 2.10778 2.09520 2.08016 2.09633 2.09248 2.09437 2.08866 2.10101 2.09350 2.07212 2.11005 2.10100 2.08871 2.11152 2.08295 2.11922 2.07048 2.09347 2.10349 2.08306 2.09664 2.11157 2.07776 2.09384 2.07950 2.10149 2.10218 -2.86860 -0.68624 1.14927 0.59715 -2.10048 2.73388 0.03625 -1.28524 2.30031 1.04389 -2.32334 -1.12042 1.79554 2.95673 -0.41050 0.97504 -1.17328 3.07775 -0.79292 -2.91649 1.34250 1.89995 -0.22363 -2.24783 1.59278 -0.53626 -2.55139 -1.09718 3.05696 1.04183 3.10407 -0.03939 0.19342 -2.95003 1.03195 3.13147 -1.09249 3.12973 -1.05394 1.00529 -1.10352 0.99600 3.05522 -1.12934 0.99616 3.13622 3.05056 -1.10712 1.03294 0.99966 3.12516 -1.01796 -1.24534 1.89524 0.85528 -2.28732 2.92151 -0.22109 3.13476 -0.01573 -0.00584 3.12685 -3.13258 0.02004 0.00801 -3.12256 3.13814 -0.00469 -0.00163 3.13872 -3.13510 0.01253 0.00462 -3.13094 3.13519 -0.00079 0.00251 -3.13347 -0.00349 -3.14070 3.12717 -0.01004 -0.00258 3.13842 3.14025 -0.00193 -0.00347 -3.13813 3.13211 -0.00256 0.00747 -3.13047 -3.13986 0.00538 -3.14128 -0.00324 -0.00400 3.13404 0.00374 3.14019 -3.13725 -0.00080 -0.00071 -3.13716 3.13389 -0.00255</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">0.000038 0.000007 0.003067 0.000699</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">-4.561972e-08</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="42">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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 3 3 3 3 4 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">18 20 4 5 6 7 11 8 10 13 32 9 24 25 11 26 27 12 28 29 30 31 14 15 16 17 18 33 19 34 21 35 22 36 20 20 37 23 38 23 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.8109 1.812 1.7498 1.5893 1.7422 1.7449 1.4934 1.4935 1.4869 1.4223 1.0229 1.5499 1.1043 1.1094 1.5407 1.108 1.105 1.5284 1.1052 1.1065 1.109 1.1016 1.4189 1.4157 1.4206 1.4202 1.4075 1.0972 1.4126 1.0965 1.4109 1.0975 1.4104 1.095 1.4139 1.409 1.0939 1.4139 1.0959 1.4144 1.0957 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="73">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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">4 4 4 5 5 6 3 3 3 8 3 3 13 6 6 6 9 9 24 8 8 8 11 11 26 6 6 6 12 12 28 4 4 4 9 9 30 10 10 14 7 7 16 12 12 18 12 12 19 13 13 21 13 13 22 1 1 14 15 15 20 2 2 18 16 16 23 17 17 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">5 6 7 6 7 7 11 8 10 10 13 32 32 9 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 14 15 15 16 17 17 18 33 33 19 34 34 21 35 35 22 36 36 14 20 20 20 37 37 18 19 19 23 38 38 23 39 39 22 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">110.5784 106.131 103.9231 114.7449 119.8101 100.1993 115.118 117.5051 118.1732 119.2109 127.1959 114.4454 117.166 113.5117 107.3076 109.334 109.9309 109.3282 107.2264 112.2413 108.9488 109.7417 108.5842 109.2798 107.9426 114.8058 106.8274 107.4807 109.8026 109.8706 107.788 111.2729 109.0087 103.8006 111.2745 111.8625 109.3356 119.7578 121.1175 119.1247 118.8162 121.6198 119.5639 120.1067 119.9098 119.9813 120.7669 120.0455 119.1847 120.1117 119.8886 119.9996 119.6721 120.3799 119.9471 118.7241 120.8967 120.3784 119.675 120.9823 119.3422 121.4216 118.6315 119.9465 120.5212 119.3507 120.1281 120.9838 119.0462 119.9688 119.1465 120.4061 120.4467</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="105">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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">5 6 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 3 3 3 3 10 10 10 3 3 3 8 8 8 3 3 32 32 6 6 6 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 6 6 28 28 29 29 10 10 15 15 10 10 14 14 7 7 17 17 7 7 16 16 12 12 33 33 12 12 34 34 13 13 35 35 13 13 36 36 1 1 14 14 15 15 37 37 16 16 38 38 17 17 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">11 11 11 8 10 8 10 8 10 13 32 13 32 13 32 9 30 31 9 24 25 9 24 25 12 28 29 12 28 29 16 17 16 17 11 26 27 11 26 27 11 26 27 4 30 31 4 30 31 4 30 31 14 15 14 15 14 15 18 33 18 33 19 34 19 34 21 35 21 35 22 36 22 36 1 20 1 20 20 37 20 37 23 38 23 38 23 39 23 39 2 19 2 19 2 18 2 18 22 40 22 40 21 40 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">-164.3542 -39.3232 65.8422 34.2231 -120.3371 156.6477 2.0875 -73.6277 131.8122 59.7999 -133.1419 -64.2135 102.8447 169.3993 -23.5425 55.8595 -67.2302 176.3319 -45.4423 -167.1071 76.9125 108.846 -12.8187 -128.7992 91.2429 -30.7419 -146.2007 -62.8749 175.1403 59.6815 177.7973 -2.3078 11.0452 -169.0599 59.1366 179.431 -62.5824 179.326 -60.3796 57.607 -63.2214 57.073 175.0596 -64.7024 57.0795 179.7004 174.7921 -63.4261 59.1949 57.2801 179.0619 -58.3171 -71.3624 108.5796 48.9942 -131.0638 167.3787 -12.6792 179.6119 -0.9189 -0.3313 179.1379 -179.4891 1.1449 0.4533 -178.9127 179.8031 -0.2699 -0.094 179.833 -179.6325 0.7102 0.2617 -179.3957 179.6347 -0.0434 0.1659 -179.5123 -0.1974 -179.943 179.174 -0.5716 -0.1444 179.8202 179.9286 -0.1068 -0.1952 -179.7986 179.4636 -0.1398 0.4216 -179.3675 -179.9074 0.3036 -179.978 -0.1831 -0.2281 179.5668 0.2118 179.9163 -179.7525 -0.048 -0.0414 -179.7458 179.5584</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.291222"
                                 y3="1.642559"
                                 z3="-1.428634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.828094"
                                 y3="-0.898311"
                                 z3="-0.500069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-1.234156"
                                 y3="1.034518"
                                 z3="-0.187738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.494809"
                                 y3="2.460815"
                                 z3="0.611609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.390132"
                                 y3="1.158088"
                                 z3="-1.646766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.338664"
                                 y3="0.506582"
                                 z3="0.349558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.338451"
                                 y3="-0.090927"
                                 z3="0.59392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.634849"
                                 y3="0.668143"
                                 z3="1.799831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.349202"
                                 y3="2.120133"
                                 z3="2.211895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.812679"
                                 y3="-0.762603"
                                 z3="-0.265786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.109802"
                                 y3="2.518886"
                                 z3="2.000416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.325258"
                                 y3="-0.786605"
                                 z3="-0.310582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.621027"
                                 y3="-0.4463"
                                 z3="0.087912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.0290"
                                 y3="0.326577"
                                 z3="-0.794834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.021965"
                                 y3="-1.930538"
                                 z3="0.108351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.515573"
                                 y3="-1.091502"
                                 z3="0.97195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.002997"
                                 y3="-0.210878"
                                 z3="-1.248273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.42274"
                                 y3="0.283936"
                                 z3="-0.847204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.417548"
                                 y3="-1.971523"
                                 z3="0.047539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.116001"
                                 y3="-0.859251"
                                 z3="-0.428998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.771332"
                                 y3="-1.491518"
                                 z3="0.513758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.264289"
                                 y3="-0.61682"
                                 z3="-1.67989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.154124"
                                 y3="-1.257086"
                                 z3="-0.809066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.719356"
                                 y3="0.449167"
                                 z3="1.960845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.082677"
                                 y3="-0.049071"
                                 z3="2.44652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.635759"
                                 y3="2.272224"
                                 z3="3.270738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.006197"
                                 y3="2.803304"
                                 z3="1.625021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.438991"
                                 y3="-0.825849"
                                 z3="-1.325013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.422651"
                                 y3="-1.665914"
                                 z3="0.260061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.816638"
                                 y3="1.918411"
                                 z3="2.602358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.276525"
                                 y3="3.594099"
                                 z3="2.228672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.185559"
                                 y3="-0.364869"
                                 z3="1.574419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.484514"
                                 y3="1.218797"
                                 z3="-1.121612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.47938"
                                 y3="-2.799129"
                                 z3="0.480062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.235549"
                                 y3="-1.279492"
                                 z3="2.002963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.329083"
                                 y3="0.282518"
                                 z3="-1.958953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.960098"
                                 y3="-2.861971"
                                 z3="0.368003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.457934"
                                 y3="-1.989675"
                                 z3="1.19759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.558239"
                                 y3="-0.431813"
                                 z3="-2.713848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.133524"
                                 y3="-1.567913"
                                 z3="-1.160326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                        </bondArray>
                        <formula concise="C16H17Cl2N2O2P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.06316099999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17Cl2N2O2P/c17-15-8-7-13(11-16(15)18)12-20-9-4-10-22-23(20,21)19-14-5-2-1-3-6-14/h1-3,5-8,11,19H,4,9-10,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,9,16,17,15,19,8,11,14,10,12,13,20,18,2,1,7,6,5,4,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,21.1,23.4/rA:40ClClP4OO1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s8;s6;s4s9;s10;s7;s12;s12;s13;s13;s1s14;s15;s2s18s19;s16;s17;s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s7;s14;s15;s16;s17;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 3.111307 0.000000 6.670090 8.296581 0.000000 7.133187 9.043797 1.655663 0.000000 6.702446 8.548855 1.472535 2.609274 0.000000 5.383330 6.693900 1.743894 2.692456 2.720019 0.000000 8.081312 9.266835 1.759853 2.687644 2.734963 2.753847 0.000000 5.749285 6.789669 2.752788 3.026712 4.027360 1.488999 3.297108 0.000000 6.156711 7.644723 3.073080 2.465229 4.340516 2.464134 3.837982 1.536120 0.000000 5.214822 6.021505 2.724935 4.060141 3.232420 1.488008 3.334646 2.519014 3.829345 0.000000 7.314331 8.996658 2.647042 1.442355 3.902857 2.978717 3.209195 2.551331 1.527226 4.427163 0.000000 3.993472 4.508205 4.000126 5.097949 4.401289 2.460625 4.801278 3.070443 4.326293 1.513433 5.297794 0.000000 9.278547 10.475408 2.822403 3.639558 3.249625 4.081127 1.423845 4.720713 5.182721 4.459024 4.330849 5.969331 0.000000 2.692798 4.002543 4.363971 5.195951 4.576672 2.929154 5.559899 3.546958 4.408920 2.525526 5.454294 1.403185 6.752736 0.000000 4.503207 3.990274 5.195555 6.319691 5.664508 3.632883 5.688058 3.913128 5.289281 2.526855 6.359936 1.403385 6.806814 2.431123 0.000000 10.459977 11.440408 4.078300 4.676945 4.656899 5.148287 2.425679 5.505323 5.959706 5.480003 5.068720 6.966694 1.413514 7.877376 7.633103 0.000000 9.478938 10.878644 3.215933 4.109515 2.976563 4.681649 2.485715 5.619006 6.028931 4.945747 5.135773 6.423203 1.409509 7.067068 7.358515 2.442872 0.000000 1.714112 2.702580 5.744453 6.471810 5.932362 4.261630 6.923226 4.637082 5.415110 3.803397 6.611578 2.415254 8.130798 1.395375 2.789113 9.224673 8.449778 0.000000 4.000498 2.694882 6.405731 7.410787 6.811335 4.782208 7.034109 4.934286 6.162591 3.815068 7.384382 2.431041 8.182092 2.814058 1.397508 9.023836 8.699688 2.426456 0.000000 2.699820 1.714013 6.630917 7.470509 6.919710 5.029374 7.563434 5.232718 6.210750 4.307500 7.488290 2.794199 8.762042 2.428085 2.412755 9.735698 9.178656 1.400851 1.397166 0.000000 11.660850 12.654062 5.240126 5.824016 5.557265 6.430507 3.708470 6.881662 7.306752 6.669948 6.326401 8.168917 2.428505 9.080954 8.813578 1.395308 2.805673 10.436645 10.210830 10.946350 0.000000 10.797534 12.153063 4.603847 5.378827 4.261512 6.064138 3.742633 6.968459 7.358545 6.241032 6.374721 7.713952 2.419610 8.393567 8.578209 2.796096 1.393535 9.764387 9.927598 10.458199 2.415426 0.000000 11.823187 12.990850 5.462928 6.127832 5.406517 6.827095 4.229380 7.523497 7.926226 7.005427 6.899010 8.507042 2.806871 9.318689 9.246394 2.425755 2.432036 10.688604 10.630355 11.283547 1.396908 1.400029 0.000000 5.066654 5.828465 3.698956 4.024677 4.815220 2.122699 4.315783 1.118048 2.175425 2.692273 3.505629 2.655867 5.729697 3.053516 3.285045 6.498147 6.593893 3.901375 4.098868 4.354366 7.872149 7.947489 8.519119 0.000000 6.708753 7.409740 3.138077 3.486386 4.514575 2.184383 3.048892 1.112428 2.198074 2.898040 2.866255 3.629702 4.408883 4.396397 4.200758 4.940134 5.510935 5.458540 5.314324 5.853148 6.331322 6.777879 7.138335 1.778437 0.000000 6.644841 7.913046 4.121839 3.412602 5.433910 3.426230 4.647124 2.176383 1.107427 4.663526 2.172911 5.003668 5.970007 5.103138 5.775628 6.567747 6.935799 5.937336 6.534549 6.600511 7.925750 8.225926 8.671986 2.492697 2.524608 0.000000 5.388281 7.218895 3.381402 2.720172 4.376496 2.710597 4.541631 2.174252 1.114803 4.040828 2.167779 4.286482 5.859508 4.010188 5.364035 6.788664 6.514072 4.912421 6.076573 5.875695 8.100327 7.870113 8.583807 2.482606 3.108664 1.768518 0.000000 5.444990 6.442548 2.748414 4.276944 2.717576 2.142341 3.454938 3.469153 4.603975 1.124991 4.964322 2.142105 4.315572 2.883977 3.153827 5.467569 4.485012 4.162953 4.361810 4.762182 6.510937 5.718132 6.627317 3.749915 3.867144 5.545963 4.711176 0.000000 6.123779 6.495900 3.199667 4.564004 3.859684 2.175960 3.196206 2.804236 4.260188 1.115620 4.784328 2.172264 4.227106 3.446140 2.617150 5.022230 4.896791 4.585702 4.012202 4.811761 6.201629 6.099614 6.675638 3.007936 2.740505 4.961706 4.709305 1.794000 0.000000 8.175981 9.606788 2.984156 2.088267 4.337632 3.422528 2.888521 2.866532 2.209981 4.725187 1.105677 5.740874 3.894883 6.128218 6.666825 4.359135 4.913390 7.314426 7.779702 8.060149 5.624008 6.054035 6.366740 3.882457 2.739100 2.566353 3.115545 5.295571 4.831993 0.000000 7.766576 9.659846 3.520268 1.986674 4.578873 3.958872 4.168875 3.521147 2.194503 5.437642 1.111747 6.213793 5.138518 6.193209 7.313986 5.833150 5.831007 7.273226 8.255662 8.231642 7.000551 6.993637 7.520161 4.351739 3.894557 2.547565 2.490095 5.925168 5.867739 1.799804 0.000000 8.303635 9.264664 2.443082 3.064087 3.650772 2.937927 1.029465 3.012080 3.606470 3.540336 3.107212 4.906991 2.068067 5.769149 5.631961 2.513947 3.360712 7.067872 6.965179 7.587547 3.905395 4.486935 4.714505 4.007536 2.450548 4.218008 4.497465 3.937953 3.197345 2.531033 4.114343 0.000000 2.855074 4.871873 3.838566 4.514607 3.910544 2.697455 5.283883 3.501330 4.060078 2.730095 4.935220 2.169048 6.443068 1.095128 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3.416647 6.393694 5.581958 6.857738 6.163918 3.978535 4.774507 5.076337 5.719770 3.769811 5.947745 7.013101 4.354117 0.000000 4.860899 2.845860 7.338955 8.370019 7.781105 5.718841 7.810156 5.763646 7.034320 4.691494 8.274182 3.421988 8.919060 3.904890 2.165952 9.658553 9.485658 3.414998 1.090851 2.161112 10.819564 10.666427 11.291018 4.899305 6.001823 7.313394 7.022020 5.239514 4.693680 8.588862 9.167246 7.664944 5.000014 2.484043 9.472975 9.165864 0.000000 12.575088 13.438440 6.192958 6.691999 6.609190 7.290007 4.576003 7.598306 8.016011 7.517246 7.040893 8.992576 3.414884 9.966779 9.542454 2.151835 3.895264 11.302193 10.936135 11.742215 1.089591 3.404322 2.157697 8.567297 6.935803 8.531249 8.880799 7.435428 6.951707 6.228012 7.686915 4.586413 9.779589 9.002535 2.468194 4.991626 11.481314 0.000000 11.120504 12.591254 5.218146 5.994783 4.586891 6.711073 4.628668 7.741934 8.103902 6.833083 7.121763 8.249308 3.406297 8.831673 9.155921 3.886830 2.148371 10.179224 10.464812 10.924406 3.403795 1.090735 2.159710 8.694381 7.654791 9.027331 8.507854 6.168541 6.792509 6.912682 7.679163 5.456069 8.363349 8.967082 4.971557 2.459527 11.226704 4.305314 0.000000 12.835631 13.993251 6.520822 7.153007 6.376069 7.900435 5.315223 8.608722 8.998041 8.036844 7.935833 9.528959 3.892782 10.344060 10.240849 3.409873 3.413133 11.707887 11.621063 12.291782 2.159620 2.160686 1.085920 9.601240 8.209128 9.733588 9.649910 7.610569 7.689141 7.387931 8.510941 5.780009 10.013686 9.829277 4.299749 4.305307 12.258306 2.488789 2.487102 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4755946 0.0820601 0.0783245</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-14.03025 -14.02605 -9.97623 -9.97576 -9.97526 -9.96051 -9.95478 -9.95056 -9.93454 -9.93110 -9.92753 -9.92600 -9.92544 -9.90051 -9.89989 -9.89553 -9.89034 -9.88848 -9.19971 -9.19863 -7.02518 -7.02412 -7.01160 -7.01072 -7.01056 -7.00959 -6.48156 -4.69843 -4.69690 -4.69610 -1.00095 -0.93737 -0.86925 -0.86324 -0.84762 -0.81047 -0.78727 -0.76617 -0.73943 -0.70644 -0.68814 -0.67556 -0.66542 -0.65391 -0.61541 -0.59894 -0.57880 -0.55789 -0.55148 -0.54229 -0.51386 -0.48776 -0.48284 -0.47761 -0.47386 -0.46679 -0.45066 -0.43297 -0.43068 -0.42667 -0.42247 -0.40636 -0.40075 -0.39555 -0.39164 -0.38950 -0.38465 -0.37753 -0.37057 -0.35733 -0.34882 -0.34717 -0.34067 -0.33852 -0.33428 -0.31757 -0.31537 -0.30446 -0.30236 -0.29988 -0.29277 -0.27867 -0.27019 -0.26866 -0.26228 -0.25212 -0.24107 -0.22557 -0.22300 -0.21916 -0.18558</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="192">-0.06317 -0.05620 -0.03029 -0.02238 -0.01015 -0.00320 0.02411 0.03806 0.04890 0.05183 0.07020 0.07572 0.08047 0.08761 0.08997 0.09680 0.10198 0.10969 0.11233 0.11794 0.12125 0.13284 0.13992 0.14181 0.14641 0.14906 0.15264 0.15745 0.16061 0.16636 0.16947 0.18296 0.18678 0.18903 0.19780 0.20691 0.21294 0.22100 0.23188 0.23569 0.24473 0.24980 0.25768 0.26933 0.27774 0.28482 0.28860 0.29656 0.29710 0.30121 0.30940 0.31270 0.32221 0.32680 0.33132 0.33341 0.33545 0.34183 0.34662 0.35405 0.35888 0.36449 0.36645 0.37593 0.37739 0.38324 0.38620 0.39162 0.39342 0.39944 0.40599 0.41280 0.41669 0.41908 0.42901 0.42992 0.44250 0.45005 0.45410 0.46324 0.47003 0.47675 0.49286 0.49465 0.50199 0.51538 0.52787 0.53197 0.54943 0.55803 0.57777 0.60003 0.61528 0.61989 0.62479 0.62929 0.63627 0.64910 0.65670 0.66251 0.66383 0.67549 0.69808 0.69883 0.70912 0.72107 0.72807 0.73313 0.74855 0.76299 0.78074 0.80044 0.82290 0.83114 0.84929 0.86340 0.88328 0.89795 0.90651 0.91605 0.92190 0.93384 0.94016 0.95061 0.95380 0.96186 0.97152 0.98701 0.99627 1.00527 1.01551 1.03379 1.04143 1.05297 1.06087 1.08455 1.08485 1.09982 1.11714 1.13083 1.13876 1.14883 1.16441 1.16975 1.20695 1.21737 1.28504 1.33103 1.35755 1.37456 1.39846 1.42902 1.44698 1.46938 1.49519 1.67595 1.71429 4.70100 4.74496 4.85131 5.84414 5.85148 5.88224 5.88377 5.91207 5.94658 6.35912 8.77408 8.95833 22.27967 22.28459 22.47234 22.50659 22.54264 22.55690 22.55993 22.56626 22.60999 22.63519 22.64756 22.65505 22.69176 22.69278 22.78092 22.79590 31.49273 31.53819 41.51913 41.56911 166.74810 217.68171 217.88697</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="288">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="288">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="288">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="288">0.74382 1.22404 0.97451 1.00956 1.09103 0.91781 1.79886 1.79011 1.79994 0.22701 0.22789 0.22757 0.88115 0.76813 0.88768 0.82790 0.66561 0.90037 0.74382 1.22404 0.97445 1.00971 1.09023 0.91737 1.78273 1.80377 1.80244 0.22832 0.22679 0.22739 0.67597 0.94184 0.91921 0.50574 0.93403 0.95069 0.74217 1.22742 0.95310 1.02759 0.99899 0.22910 1.83031 1.82934 1.83517 0.16527 0.16571 0.16394 0.57837 0.56030 0.61621 0.28874 0.30519 0.07835 1.13231 0.85941 0.93152 0.94742 1.29190 1.13639 1.02609 0.49171 0.36958 0.25751 1.13250 0.85914 0.95490 1.00627 1.20071 1.19428 1.01372 0.47116 0.46462 0.31358 1.15936 0.83094 0.80585 0.86116 1.01970 1.05442 0.95787 0.30378 0.30697 0.19666 1.15915 0.83115 0.79350 0.88366 1.00021 1.11666 0.99151 0.28827 0.45499 0.33079 1.17433 0.81422 0.72945 0.63785 0.94805 0.89984 0.77647 0.24688 0.08912 0.04905 1.17424 0.81423 0.72403 0.62231 0.87545 0.87221 0.93304 0.07778 0.08541 0.20269 1.17430 0.81413 0.72554 0.70591 0.88441 0.82465 0.93340 0.08818 0.11659 0.21664 1.17439 0.81417 0.74659 0.60632 0.90782 0.97994 0.70888 0.08445 0.24457 0.06736 1.17437 0.81395 0.75751 0.36944 0.90237 0.90569 0.79129 -0.17082 -0.22244 0.15087 1.17442 0.81408 0.76978 0.28225 0.80819 0.82104 0.93324 -0.08195 0.12193 -0.17733 1.17433 0.81395 0.74931 0.54091 0.90709 0.93324 0.79457 -0.00600 0.21506 0.20091 1.17435 0.81404 0.75137 0.54588 0.92262 0.91486 0.79543 0.13725 0.18462 0.24198 1.17431 0.81413 0.74797 0.51798 0.90302 0.83162 0.91202 0.13819 0.23002 0.16962 1.17431 0.81410 0.74946 0.54277 0.92450 0.82186 0.90126 0.10967 0.22177 0.09775 1.17432 0.81388 0.74510 0.63384 0.93142 0.83673 0.84558 -0.00922 -0.05814 0.20255 1.17436 0.81405 0.75326 0.50277 0.92933 0.90653 0.79301 0.01686 0.09516 0.19987 1.17432 0.81391 0.74604 0.63282 0.80373 0.94018 0.86993 -0.05439 0.01948 0.21418 1.17440 0.81414 0.75761 0.49852 0.90223 0.79624 0.92105 0.06667 0.21924 0.04968 1.17440 0.81410 0.75665 0.52071 0.89919 0.78605 0.93144 0.01566 0.18600 0.14246 1.17436 0.81419 0.75269 0.50927 0.91702 0.80990 0.90469 0.16518 0.21010 0.00796 0.50748 0.23311 0.51463 0.28641 0.50834 0.27754 0.50424 0.25311 0.50002 0.23630 0.51167 0.26332 0.51553 0.28181 0.51080 0.24391 0.49039 0.19559 0.50679 0.19955 0.51783 0.23431 0.52181 0.26081 0.50467 0.18723 0.51306 0.22856 0.51959 0.25522 0.51858 0.25263 0.52024 0.24868</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0962 -2.4139 6.3163</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.7626</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-172.5377 -154.6343 -148.5235</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.2158 -0.9383 5.5082</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.9726 3.9309 10.0417 1.2158 -0.9383 5.5082</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-326.2038 -47.7382 67.1396 -33.7587 -64.2034 30.8500 -94.4508 -7.0405 43.0940 -2.2141</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14926.6570 -1773.4249 -1259.6366 85.4272 540.7937 -141.4690 -103.5949 363.6738 -90.3945 -2714.9850 -2575.0180 -495.1182 -93.1028 94.4058 -0.0370</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="3.756764"
                                 y3="1.683166"
                                 z3="-2.8653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.403195"
                                 y3="1.473989"
                                 z3="-0.924558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-0.96297"
                                 y3="-0.379403"
                                 z3="-0.32893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.93406"
                                 y3="1.361486"
                                 z3="-0.155013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.673312"
                                 y3="-0.795215"
                                 z3="-1.835312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.178338"
                                 y3="-1.000795"
                                 z3="0.831453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.462149"
                                 y3="-0.852191"
                                 z3="0.428526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.315126"
                                 y3="-0.267365"
                                 z3="2.125215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.409046"
                                 y3="1.270545"
                                 z3="1.957206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.323552"
                                 y3="-1.804858"
                                 z3="0.328516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.827957"
                                 y3="1.856543"
                                 z3="1.249974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.583919"
                                 y3="-0.999243"
                                 z3="0.014656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.775424"
                                 y3="-0.445893"
                                 z3="0.063641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.608666"
                                 y3="-0.142325"
                                 z3="-1.116041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.733885"
                                 y3="-1.090568"
                                 z3="0.835311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.880865"
                                 y3="-0.980311"
                                 z3="0.778164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.00307"
                                 y3="0.477812"
                                 z3="-0.990884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.762626"
                                 y3="0.609145"
                                 z3="-1.407296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.891076"
                                 y3="-0.334511"
                                 z3="0.544437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.903762"
                                 y3="0.517672"
                                 z3="-0.577523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.195188"
                                 y3="-0.592903"
                                 z3="0.441839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.322385"
                                 y3="0.858247"
                                 z3="-1.313164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.426318"
                                 y3="0.3302"
                                 z3="-0.603873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.22396"
                                 y3="-0.647753"
                                 z3="2.624007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.546244"
                                 y3="-0.513321"
                                 z3="2.779719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.497531"
                                 y3="1.737107"
                                 z3="2.958289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.315444"
                                 y3="1.528302"
                                 z3="1.380208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.974384"
                                 y3="-2.323942"
                                 z3="-0.582632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.549295"
                                 y3="-2.574643"
                                 z3="1.090584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.760426"
                                 y3="1.602496"
                                 z3="1.793854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.757108"
                                 y3="2.950164"
                                 z3="1.13859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.379869"
                                 y3="-1.641603"
                                 z3="1.073782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.729585"
                                 y3="-0.07244"
                                 z3="-1.768906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.737559"
                                 y3="-1.761488"
                                 z3="1.702587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.711234"
                                 y3="-1.696602"
                                 z3="1.592224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.161471"
                                 y3="0.89047"
                                 z3="-1.556903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.781897"
                                 y3="-0.403054"
                                 z3="1.175613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.038963"
                                 y3="-1.015201"
                                 z3="0.999306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.486412"
                                 y3="1.569012"
                                 z3="-2.130786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.447083"
                                 y3="0.628473"
                                 z3="-0.864181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                        </bondArray>
                        <formula concise="C16H17Cl2N2O2P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.06316099999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17Cl2N2O2P/c17-15-8-7-13(11-16(15)18)12-20-9-4-10-22-23(20,21)19-14-5-2-1-3-6-14/h1-3,5-8,11,19H,4,9-10,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,9,16,17,15,19,8,11,14,10,12,13,20,18,2,1,7,6,5,4,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,21.1,23.4/rA:40ClClP4OO1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s8;s6;s4s9;s10;s7;s12;s12;s13;s13;s1s14;s15;s2s18s19;s16;s17;s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s7;s14;s15;s16;s17;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 3.288439 0.000000 5.741363 7.619070 0.000000 5.427059 7.378358 1.749794 0.000000 5.179654 7.487035 1.589336 2.746408 0.000000 5.802996 6.925097 1.742184 2.791222 2.806993 0.000000 7.480120 9.264786 1.744936 2.752442 2.885853 2.675183 0.000000 6.368256 7.028371 2.769280 3.068071 4.115995 1.493469 3.306665 0.000000 5.885069 6.654004 3.135471 2.504730 4.452197 2.545493 3.884151 1.549908 0.000000 5.318579 6.174447 2.773507 3.918718 3.112715 1.486936 3.905011 2.570785 3.598202 0.000000 6.163214 7.560720 2.740552 1.493428 4.071207 3.058132 3.268425 2.565867 1.540697 4.345565 0.000000 4.106706 4.646059 3.616998 4.240048 3.751474 2.540468 5.065146 3.183948 3.695336 1.528413 4.617621 0.000000 8.357359 10.405132 2.840498 3.374578 3.653923 4.065672 1.422291 4.584165 4.903217 5.283607 3.923794 6.383560 0.000000 2.776771 4.128872 3.665015 3.966854 3.422717 3.230510 5.348154 3.972619 4.034771 2.549956 4.626433 1.418942 6.499262 0.000000 4.624786 4.098696 4.890978 5.364981 5.161671 3.556682 6.213946 3.745587 4.229427 2.564518 5.446816 1.415711 7.576332 2.443983 0.000000 9.745644 11.672740 4.115416 4.683172 4.956614 5.059525 2.447213 5.414902 5.868531 6.275098 4.969548 7.503752 1.420615 7.770670 8.615645 0.000000 8.073496 10.454048 3.227260 3.301270 3.663461 4.794932 2.481546 5.377005 5.365299 5.943425 4.123553 6.825044 1.420238 6.641934 8.102794 2.454827 0.000000 1.810892 2.820212 4.946853 4.918647 4.672576 4.522281 6.652335 5.013198 4.796230 3.845716 5.448902 2.449124 7.752352 1.407537 2.814096 9.056077 7.777961 0.000000 4.121164 2.777611 5.919007 6.107197 6.069421 4.768250 7.372336 4.841765 4.965956 3.864682 6.164888 2.458762 8.680541 2.829049 1.412559 9.796046 9.062170 2.444002 0.000000 2.812099 1.811981 5.940125 5.913603 5.865957 5.159514 7.559451 5.382996 5.214800 4.362677 6.163191 2.834322 8.756016 2.448073 2.439498 9.991034 8.916508 1.413889 1.408961 0.000000 10.731216 12.839717 5.292992 5.644053 5.976409 6.398438 3.742057 6.732305 7.027424 7.616636 5.954833 8.798881 2.453549 8.951975 9.949321 1.410902 2.829224 10.199131 11.089750 11.200855 0.000000 9.247733 11.748164 4.637347 4.566394 4.961900 6.189780 3.760323 6.698581 6.611702 7.345456 5.269360 8.229399 2.447337 7.996347 9.509461 2.819377 1.410385 9.088912 10.449313 10.258227 2.438782 0.000000 10.518542 12.884389 5.516094 5.606239 5.989998 6.888628 4.263629 7.297402 7.359726 8.092485 6.091643 9.128765 2.841678 9.061817 10.359515 2.452731 2.458393 10.224376 11.394905 11.331661 1.413879 1.414424 0.000000 6.479257 6.627109 3.684361 4.051795 4.848393 2.105045 4.295268 1.104295 2.188281 2.572566 3.517076 2.963401 5.620504 4.020053 3.113719 6.386440 6.454160 4.927070 4.227349 5.014873 7.733603 7.786140 8.360762 0.000000 7.430119 8.121931 3.139315 3.503992 4.625379 2.135039 3.051825 1.109427 2.184328 3.342545 2.834738 4.204713 4.220099 5.026733 4.736395 4.797212 5.210513 6.112069 5.881574 6.483563 6.114130 6.437734 6.836336 1.782116 0.000000 6.673807 7.072665 4.173547 3.447201 5.546363 3.481584 4.675883 2.178346 1.108006 4.488155 2.165531 4.528311 5.603805 4.958762 4.793408 6.408155 6.118596 5.566999 5.424161 5.779607 7.520237 7.272492 7.912527 2.515352 2.487124 0.000000 4.899833 5.585705 3.428070 2.728552 4.437730 2.826742 4.565375 2.186341 1.104954 3.495150 2.172296 3.140421 5.616736 3.270271 3.606140 6.711917 5.917110 3.821482 4.117491 4.210713 7.860638 7.194720 8.081268 2.508111 3.097215 1.789671 0.000000 5.386012 6.634243 2.756617 4.172218 2.573153 2.093811 3.872757 3.463607 4.437424 1.105241 4.907478 2.168452 5.148341 2.777563 3.338656 6.159631 5.726390 4.130056 4.535262 4.849207 7.446395 7.092905 7.862271 3.626905 4.110483 5.409033 4.336917 0.000000 6.216983 6.634196 3.625683 4.817850 4.082550 2.103252 4.415523 2.813747 4.103252 1.106471 5.031118 2.170242 5.825704 3.450743 2.653314 6.632229 6.669239 4.612455 4.060045 4.857720 8.020298 8.048771 8.655617 2.483977 3.390208 4.815156 4.119797 1.786904 0.000000 7.221746 8.605288 3.011657 2.130505 4.483491 3.385580 2.895173 2.813200 2.200791 4.823713 1.108983 5.367301 3.354066 5.531804 6.193452 4.176082 3.748218 6.460512 7.039568 7.156233 5.129799 4.784874 5.397998 3.828750 2.631131 2.544091 3.104445 5.342639 5.375624 0.000000 6.165343 7.596421 3.644450 2.056361 4.783198 4.071790 4.227205 3.532083 2.202536 5.253152 1.101559 5.293723 4.668935 5.096595 6.048844 5.708232 4.602549 5.691212 6.560800 6.395897 6.527749 5.588289 6.483851 4.367619 3.838424 2.521296 2.524984 5.811787 5.987094 1.803393 0.000000 8.014282 9.531132 2.359735 3.552301 3.477289 2.648355 1.022886 3.202662 4.127843 3.781191 3.830992 5.116010 2.097065 5.650543 6.143166 2.603781 3.374840 6.996560 7.406439 7.774352 4.006967 4.539290 4.803778 4.047038 2.746893 4.821461 4.878271 3.802671 4.038463 3.380295 4.870511 0.000000 2.897185 4.994696 3.068813 3.428673 2.510125 3.167030 4.796598 4.147634 4.175086 2.750512 4.401776 2.184021 5.814020 1.097224 3.440313 7.142118 5.811319 2.174528 3.926228 3.441369 8.243804 7.127703 8.248525 4.459185 5.105269 5.209491 3.556797 2.654588 3.803973 5.261069 4.875788 5.237438 0.000000 5.721154 4.947304 5.303980 5.918418 5.736392 3.742403 6.394250 3.758200 4.509663 2.778018 5.842854 2.181975 7.801401 3.441039 1.096501 8.702990 8.496270 3.910486 2.169833 3.428338 10.080404 9.901533 10.630114 2.899587 4.590109 4.930998 4.097962 3.629562 2.413352 6.446128 6.536038 6.150829 4.351564 0.000000 10.148859 11.828667 4.413086 5.164473 5.372646 4.997083 2.669384 5.252723 5.929118 6.166630 5.274639 7.496285 2.185539 7.958104 8.500602 1.097516 3.449930 9.280080 9.754872 10.102423 2.177994 3.916891 3.445618 6.114834 4.489704 6.386528 6.838553 6.119625 6.341674 4.430798 6.118279 2.388948 7.444411 8.449763 0.000000 7.085354 9.603290 2.820266 2.673670 3.018275 4.520559 2.732736 5.194738 5.024143 5.561927 3.775863 6.249025 2.188371 5.878393 7.562614 3.450895 1.094967 6.931424 8.411880 8.133028 3.924131 2.174855 3.446939 6.251251 5.255125 5.872994 5.392236 5.327940 6.419308 3.701011 4.158002 3.734005 4.989446 8.077981 4.360242 0.000000 4.978197 2.884444 6.910676 7.070237 7.133665 5.645849 8.290003 5.550292 5.681492 4.749681 6.985806 3.454031 9.621887 3.922888 2.186969 10.685771 10.060578 3.431242 1.093912 2.166182 12.001043 11.449453 12.358994 4.788791 6.529218 5.973504 4.870442 5.467488 4.757936 7.828863 7.348743 8.255834 5.020033 2.510451 10.580768 9.440534 0.000000 11.779816 13.805394 6.251890 6.652137 6.971726 7.219267 4.615148 7.477269 7.849525 8.426457 6.847360 9.673140 3.442421 9.915308 10.774359 2.169679 3.925122 11.185014 11.958096 12.143507 1.095929 3.435690 2.180739 8.429149 6.751085 8.259029 8.741315 8.272185 8.729167 5.945300 7.430022 4.701604 9.243334 10.825201 2.496833 5.020032 12.836676 0.000000 9.273017 11.951015 5.244476 4.966956 5.370550 6.889715 4.643110 7.425879 7.180334 7.987915 5.763108 8.736652 3.435525 8.335987 10.044151 3.915064 2.165733 9.326815 10.884507 10.558108 3.434333 1.095718 2.179344 8.517699 7.270106 7.857132 7.654670 7.700244 8.777715 5.411737 5.912928 5.497991 7.409179 10.529417 5.012578 2.488998 11.907817 4.345808 0.000000 11.429919 13.876193 6.583770 6.592397 6.989561 7.979771 5.358454 8.366057 8.372051 9.179743 7.056248 10.200138 3.936521 10.088392 11.439293 3.445426 3.449635 11.222875 12.455590 12.354668 2.182817 2.183741 1.094847 9.433090 7.886906 8.885789 9.090041 8.928445 9.747609 6.352318 7.359151 5.880953 9.247759 11.721623 4.350261 4.349135 13.425004 2.518096 2.516572 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5186301 0.0892343 0.0836943</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= 263 263 263 263 264 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 17020 NPrTT= 83967 LenC2= 13874 LenP2D= 42055.</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= 288 RedAO= T EigKep= 6.17D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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= 264 264 264 264 264 MxSgAt= 40 MxSgA2= 40.</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">-2139.17470002170</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.01852867327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.156171348437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.52518839317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.506659719904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.65155797785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126369584682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.75862531923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107067341374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.76465319999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006027880758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.76642586049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001772660502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.76669259444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000266733956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.76670251339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009918949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.76682688789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124374495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.76682448867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002399222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.76682799428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003505611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.76682799348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.76682806233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.76682806487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.76682806510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.76682806508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.76682806510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-2139.76682807</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">2.133107099102e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.673466492116e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.085676815476e+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=878306094.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      270918 IEndB=      270918 NGot=   939524096 MDV=    73286643</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73286643 LenY=    73203258</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=  41616 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">-3.78322667e-02 -9.49690713e-01 2.48504107e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">17 17 15 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 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">0.021418346 0.040221168 -0.017157594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048469128 -0.004690756 -0.000503620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011190581 -0.041723547 0.094433221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003142274 0.027115384 -0.003833042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011999552 0.009092259 -0.121447006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001115886 -0.009135759 0.006020010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003486615 -0.001805689 -0.000862370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014730101 0.003777768 -0.002387169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009675100 0.006214161 0.004550373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002948826 -0.000388500 -0.011677124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001782766 0.024187988 0.018430538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008931962 -0.002983886 0.002596095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006976689 -0.001659162 0.007988384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005444260 0.003124364 -0.001100646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002670710 -0.004473189 0.001465707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002129181 0.001773718 -0.002298774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008987813 0.006845795 -0.008985991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018013410 -0.020143110 0.008888127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001347522 -0.006714893 0.002036253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026735931 -0.003579656 0.002514272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006604321 -0.005482245 0.007549768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006244170 0.000104610 -0.007303043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008963022 -0.002059835 -0.005442930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007312602 0.001180057 -0.002881448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003805735 -0.002220474 0.000139622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003155368 -0.001482426 0.000983001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004296086 -0.004574004 0.000567431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001072453 0.003938218 0.010779895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000836513 0.002836135 0.000608553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000200900 -0.002615608 0.003681067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002180509 -0.006559334 0.006227210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003284530 0.001846332 -0.006432903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000248252 -0.000509312 0.000794169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002759565 -0.002836674 0.001615508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003455295 -0.000901659 0.008301344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000121187 -0.001313500 0.003782253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002172231 -0.001093330 0.000529218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002769026 -0.002020842 0.002991079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000596232 0.000706901 -0.003382000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005804879 -0.001997469 -0.001777441</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.121447006</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017304226</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">-2139.80539890815</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.80540873703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009828877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.80540669498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002042045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.80540895352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002258536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.80540901046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.80540901538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.80540901552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.80540901558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.80540901559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-2139.80540902</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">2.131730914052e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.707989523833e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.104079525509e+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=878306094.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      270918 IEndB=      270918 NGot=   939524096 MDV=    73286643</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73286643 LenY=    73203258</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=  41616 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="288">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288</array>
                     <array dataType="xsd:string" dictRef="x:label" size="288">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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="288">-100.713820 -100.709199 -76.506174 -18.789292 -18.743580 -14.034770 -14.032291 -9.984331 -9.982819 -9.966183 -9.959191 -9.958958 -9.955585 -9.936846 -9.936216 -9.931398 -9.927377 -9.921323 -9.909870 -9.909429 -9.906638 -9.903046 -9.901119 -9.192741 -9.188113 -7.018830 -7.014268 -7.004738 -7.004101 -7.000135 -6.999370 -6.476096 -4.692624 -4.692100 -4.691698 -0.956716 -0.893061 -0.856978 -0.851615 -0.835878 -0.782149 -0.774808 -0.766750 -0.730440 -0.703178 -0.685896 -0.678105 -0.671015 -0.648486 -0.617230 -0.591412 -0.574317 -0.560209 -0.553339 -0.542936 -0.514718 -0.490197 -0.477548 -0.471552 -0.460221 -0.451686 -0.445460 -0.436428 -0.424723 -0.421407 -0.412907 -0.400442 -0.396222 -0.391045 -0.390298 -0.386852 -0.376688 -0.373629 -0.366913 -0.364413 -0.351074 -0.344185 -0.339431 -0.333794 -0.329115 -0.319902 -0.305721 -0.302123 -0.298821 -0.296862 -0.284564 -0.281310 -0.264791 -0.259500 -0.248884 -0.241188 -0.239057 -0.227949 -0.226665 -0.212684 -0.192817 -0.066179 -0.060321 -0.045936 -0.038883 -0.032842 -0.031537 0.011813 0.014285 0.033980 0.045174 0.061782 0.069077 0.075650 0.085501 0.089712 0.096134 0.097778 0.102861 0.107711 0.108438 0.122532 0.133247 0.134005 0.135728 0.140591 0.146706 0.148060 0.152990 0.155489 0.169145 0.170512 0.176351 0.182638 0.186511 0.201715 0.210571 0.213940 0.217590 0.224527 0.231477 0.241292 0.252302 0.257550 0.269507 0.276918 0.278305 0.284992 0.290194 0.291122 0.298302 0.310227 0.312054 0.321002 0.323943 0.330766 0.332795 0.336876 0.342258 0.344740 0.349550 0.353749 0.359609 0.368529 0.372486 0.374675 0.381287 0.385005 0.388948 0.390132 0.396310 0.398353 0.400737 0.414148 0.419752 0.423654 0.429156 0.436121 0.443736 0.454354 0.461387 0.473812 0.482393 0.486090 0.502704 0.507228 0.510558 0.527499 0.536843 0.544350 0.551132 0.575010 0.587775 0.591416 0.609726 0.615184 0.627096 0.631808 0.641675 0.648838 0.651069 0.665487 0.669173 0.675955 0.700220 0.709651 0.712074 0.715450 0.720174 0.753326 0.769590 0.787951 0.796003 0.803589 0.827827 0.849343 0.850245 0.865754 0.883274 0.896983 0.900125 0.910962 0.922638 0.940229 0.942800 0.959166 0.964372 0.974934 0.986640 0.990348 1.003346 1.016558 1.025549 1.044282 1.056694 1.066573 1.097048 1.107756 1.118266 1.128435 1.137530 1.142024 1.153622 1.175970 1.177217 1.183046 1.217721 1.272189 1.309519 1.316157 1.333083 1.398682 1.403801 1.445784 1.468909 1.514781 1.583930 1.741076 4.691252 4.762834 4.830351 5.850836 5.852993 5.887389 5.893006 5.916220 5.952132 6.313985 8.738659 8.904360 22.258987 22.275179 22.476616 22.504019 22.540629 22.547786 22.556091 22.559546 22.597601 22.632591 22.638798 22.642302 22.673422 22.674891 22.765978 22.769696 31.483988 31.528820 41.490431 41.537858 166.688479 217.633467 217.817495</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="288">137.016876 137.016856 106.133323 29.117319 29.118350 22.045289 22.048185 15.956021 15.955612 15.959342 15.957793 15.959022 15.958051 15.955247 15.954779 15.954887 15.953398 15.956945 15.955264 15.956280 15.956036 15.954763 15.956296 21.398234 21.398259 20.478784 20.478711 20.497724 20.498117 20.497702 20.498264 15.608292 14.675297 14.670455 14.675630 2.406572 2.545299 2.205225 1.840781 1.950920 2.729378 2.065038 1.589097 1.597083 1.873386 2.000394 1.604491 1.787113 1.745681 1.781018 1.798448 1.524267 1.427133 1.594682 1.684939 1.563319 1.296104 1.368834 1.255638 1.406164 1.484629 1.390859 1.422933 1.671884 1.308785 1.474378 1.519148 1.601572 1.474292 1.325450 1.390755 1.211782 1.197024 1.423110 1.611103 1.519715 1.525868 1.755965 1.357887 1.498804 1.406902 1.378214 1.969615 1.897567 1.602317 2.281353 1.489345 2.511921 2.047593 2.140251 2.154861 1.615125 1.842157 1.195595 1.858402 1.495886 1.511113 1.626840 2.652794 1.384274 2.888818 1.782598 2.888728 2.568699 2.005949 1.902445 1.560748 1.779201 1.606075 1.451883 1.623853 1.308404 1.370920 1.540333 1.517539 1.386413 1.308266 1.391845 1.259868 1.278308 1.247154 1.360350 1.364003 1.367915 1.392882 1.445650 1.511662 1.612271 1.458188 1.311404 1.344749 1.555065 1.344203 1.414488 1.159571 1.361307 1.186954 1.361589 1.242257 1.355589 1.365034 1.378391 1.479616 1.640121 1.496366 1.636154 1.699734 2.080890 2.160599 1.547831 1.857006 1.462037 1.839656 1.828979 1.928301 1.959634 2.155884 1.988526 1.605109 2.074191 1.756158 1.599794 1.543371 1.815386 1.933148 1.995155 1.964492 1.845250 2.252414 1.964387 1.970901 2.018988 2.175990 2.160859 1.968915 2.120042 1.904412 1.800976 1.817334 2.327954 2.670965 2.062762 2.297118 2.227571 2.341872 2.125852 2.256326 2.737582 2.482088 2.601953 2.802081 2.536033 2.735243 2.694461 2.539744 2.336350 2.851893 2.302119 2.489589 2.792397 2.679760 2.586451 3.111463 2.708628 2.637978 2.500824 2.603845 2.630170 2.777404 2.965196 2.821380 2.890178 2.820627 2.909627 2.879462 2.908898 2.905523 2.923734 2.949330 2.917558 2.925064 2.872511 2.954003 3.010835 2.942209 2.986764 3.082868 3.006756 3.070837 2.823278 3.051424 2.742016 2.739717 2.816285 2.665063 2.917304 2.893650 2.969054 3.114581 2.691458 2.720977 3.763366 2.829121 2.757092 2.758752 2.780246 3.392531 3.188606 3.330394 3.347632 3.354580 5.032839 5.104799 11.462993 11.536373 11.495647 16.524864 16.519600 16.515598 16.576837 16.579211 16.512353 25.506508 34.829562 34.910326 57.406992 57.410316 57.412489 57.410730 57.407527 57.404479 57.405709 57.401208 57.397555 57.391789 57.385778 57.380684 57.396357 57.397370 57.384037 57.381194 80.071030 80.071866 105.847790 105.843583 431.540383 561.846976 562.047422</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.131730914052D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9416S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Mar  5 01:33:01 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">Cl Cl P O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">0.037013 0.041469 1.404722 -0.443843 -0.610872 -0.496724 -0.849894 -0.365243 -0.381412 -0.483748 -0.334498 0.527762 0.534346 -0.323379 -0.482388 -0.438879 -0.357449 -0.116054 -0.185205 -0.160189 -0.199782 -0.226652 -0.265355 0.259410 0.198960 0.214115 0.242657 0.263678 0.225015 0.202665 0.245288 0.314024 0.293662 0.247861 0.217380 0.308096 0.258379 0.225188 0.228789 0.231086</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-14.03477 -14.03229 -9.98433 -9.98282 -9.96618 -9.95919 -9.95896 -9.95558 -9.93685 -9.93622 -9.93140 -9.92738 -9.92132 -9.90987 -9.90943 -9.90664 -9.90305 -9.90112 -9.19274 -9.18811 -7.01883 -7.01427 -7.00474 -7.00410 -7.00013 -6.99937 -6.47610 -4.69262 -4.69210 -4.69170 -0.95672 -0.89306 -0.85698 -0.85161 -0.83588 -0.78215 -0.77481 -0.76675 -0.73044 -0.70318 -0.68590 -0.67811 -0.67102 -0.64849 -0.61723 -0.59141 -0.57432 -0.56021 -0.55334 -0.54294 -0.51472 -0.49020 -0.47755 -0.47155 -0.46022 -0.45169 -0.44546 -0.43643 -0.42472 -0.42141 -0.41291 -0.40044 -0.39622 -0.39104 -0.39030 -0.38685 -0.37669 -0.37363 -0.36691 -0.36441 -0.35107 -0.34418 -0.33943 -0.33379 -0.32912 -0.31990 -0.30572 -0.30212 -0.29882 -0.29686 -0.28456 -0.28131 -0.26479 -0.25950 -0.24888 -0.24119 -0.23906 -0.22795 -0.22666 -0.21268 -0.19282</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="192">-0.06618 -0.06032 -0.04594 -0.03888 -0.03284 -0.03154 0.01181 0.01428 0.03398 0.04517 0.06178 0.06908 0.07565 0.08550 0.08971 0.09613 0.09778 0.10286 0.10771 0.10844 0.12253 0.13325 0.13401 0.13573 0.14059 0.14671 0.14806 0.15299 0.15549 0.16915 0.17051 0.17635 0.18264 0.18651 0.20171 0.21057 0.21394 0.21759 0.22453 0.23148 0.24129 0.25230 0.25755 0.26951 0.27692 0.27831 0.28499 0.29019 0.29112 0.29830 0.31023 0.31205 0.32100 0.32394 0.33077 0.33280 0.33688 0.34226 0.34474 0.34955 0.35375 0.35961 0.36853 0.37249 0.37467 0.38129 0.38500 0.38895 0.39013 0.39631 0.39835 0.40074 0.41415 0.41975 0.42365 0.42916 0.43612 0.44374 0.45435 0.46139 0.47381 0.48239 0.48609 0.50270 0.50723 0.51056 0.52750 0.53684 0.54435 0.55113 0.57501 0.58777 0.59142 0.60973 0.61518 0.62710 0.63181 0.64167 0.64884 0.65107 0.66549 0.66917 0.67595 0.70022 0.70965 0.71207 0.71545 0.72017 0.75333 0.76959 0.78795 0.79600 0.80359 0.82783 0.84934 0.85024 0.86575 0.88327 0.89698 0.90012 0.91096 0.92264 0.94023 0.94280 0.95917 0.96437 0.97493 0.98664 0.99035 1.00335 1.01656 1.02555 1.04428 1.05669 1.06657 1.09705 1.10776 1.11827 1.12843 1.13753 1.14202 1.15362 1.17597 1.17722 1.18305 1.21772 1.27219 1.30952 1.31616 1.33308 1.39868 1.40380 1.44578 1.46891 1.51478 1.58393 1.74108 4.69125 4.76283 4.83035 5.85084 5.85299 5.88739 5.89301 5.91622 5.95213 6.31399 8.73866 8.90436 22.25899 22.27518 22.47662 22.50402 22.54063 22.54779 22.55609 22.55955 22.59760 22.63259 22.63880 22.64230 22.67342 22.67489 22.76598 22.76970 31.48399 31.52882 41.49043 41.53786 166.68848 217.63347 217.81750</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="288">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="288">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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="288">-100.71382 -100.70920 -76.50617 -18.78929 -18.74358 -14.03477 -14.03229 -9.98433 -9.98282 -9.96618 -9.95919 -9.95896 -9.95558 -9.93685 -9.93622 -9.93140 -9.92738 -9.92132 -9.90987 -9.90943 -9.90664 -9.90305 -9.90112 -9.19274 -9.18811 -7.01883 -7.01427 -7.00474 -7.00410 -7.00013 -6.99937 -6.47610 -4.69262 -4.69210 -4.69170 -0.95672 -0.89306 -0.85698 -0.85161 -0.83588 -0.78215 -0.77481 -0.76675 -0.73044 -0.70318 -0.68590 -0.67811 -0.67102 -0.64849 -0.61723 -0.59141 -0.57432 -0.56021 -0.55334 -0.54294 -0.51472 -0.49020 -0.47755 -0.47155 -0.46022 -0.45169 -0.44546 -0.43643 -0.42472 -0.42141 -0.41291 -0.40044 -0.39622 -0.39104 -0.39030 -0.38685 -0.37669 -0.37363 -0.36691 -0.36441 -0.35107 -0.34418 -0.33943 -0.33379 -0.32912 -0.31990 -0.30572 -0.30212 -0.29882 -0.29686 -0.28456 -0.28131 -0.26479 -0.25950 -0.24888 -0.24119 -0.23906 -0.22795 -0.22666 -0.21268 -0.19282 -0.06618 -0.06032 -0.04594 -0.03888 -0.03284 -0.03154 0.01181 0.01428 0.03398 0.04517 0.06178 0.06908 0.07565 0.08550 0.08971 0.09613 0.09778 0.10286 0.10771 0.10844 0.12253 0.13325 0.13401 0.13573 0.14059 0.14671 0.14806 0.15299 0.15549 0.16915 0.17051 0.17635 0.18264 0.18651 0.20171 0.21057 0.21394 0.21759 0.22453 0.23148 0.24129 0.25230 0.25755 0.26951 0.27692 0.27831 0.28499 0.29019 0.29112 0.29830 0.31023 0.31205 0.32100 0.32394 0.33077 0.33280 0.33688 0.34226 0.34474 0.34955 0.35375 0.35961 0.36853 0.37249 0.37467 0.38129 0.38500 0.38895 0.39013 0.39631 0.39835 0.40074 0.41415 0.41975 0.42365 0.42916 0.43612 0.44374 0.45435 0.46139 0.47381 0.48239 0.48609 0.50270 0.50723 0.51056 0.52750 0.53684 0.54435 0.55113 0.57501 0.58777 0.59142 0.60973 0.61518 0.62710 0.63181 0.64167 0.64884 0.65107 0.66549 0.66917 0.67595 0.70022 0.70965 0.71207 0.71545 0.72017 0.75333 0.76959 0.78795 0.79600 0.80359 0.82783 0.84934 0.85024 0.86575 0.88327 0.89698 0.90012 0.91096 0.92264 0.94023 0.94280 0.95917 0.96437 0.97493 0.98664 0.99035 1.00335 1.01656 1.02555 1.04428 1.05669 1.06657 1.09705 1.10776 1.11827 1.12843 1.13753 1.14202 1.15362 1.17597 1.17722 1.18305 1.21772 1.27219 1.30952 1.31616 1.33308 1.39868 1.40380 1.44578 1.46891 1.51478 1.58393 1.74108 4.69125 4.76283 4.83035 5.85084 5.85299 5.88739 5.89301 5.91622 5.95213 6.31399 8.73866 8.90436 22.25899 22.27518 22.47662 22.50402 22.54063 22.54779 22.55609 22.55955 22.59760 22.63259 22.63880 22.64230 22.67342 22.67489 22.76598 22.76970 31.48399 31.52882 41.49043 41.53786 166.68848 217.63347 217.81750</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="288">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="288">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="288">0.74384 1.22400 0.97486 1.00985 1.09339 0.92182 1.80373 1.79511 1.78844 0.22704 0.22809 0.22854 0.93828 0.82414 0.74017 0.95375 0.81994 0.69024 0.74384 1.22401 0.97477 1.01005 1.09225 0.92086 1.78776 1.79691 1.80267 0.22851 0.22794 0.22729 0.73253 0.84719 0.92274 0.66920 0.85345 0.94608 0.74220 1.22738 0.95369 1.02719 1.01020 0.27149 1.82938 1.82840 1.83227 0.16576 0.16583 0.16407 0.55703 0.54110 0.59937 0.31235 0.30847 0.11794 1.13248 0.85928 0.94293 0.95827 1.31581 1.02017 1.04793 0.51435 0.33123 0.32880 1.13271 0.85903 0.96496 1.01422 1.19166 1.16732 0.95892 0.47706 0.46816 0.34961 1.15926 0.83113 0.79953 0.80075 1.01014 1.09898 0.94239 0.30541 0.38383 0.18475 1.15915 0.83113 0.79603 0.88122 0.94212 1.08077 1.08762 0.23882 0.39635 0.44481 1.17435 0.81421 0.73225 0.63548 0.95624 0.86631 0.79632 0.22183 0.08504 0.08940 1.17427 0.81425 0.72523 0.61903 0.89386 0.85853 0.92008 0.12508 0.06113 0.18165 1.17431 0.81416 0.72755 0.72155 0.81617 0.86552 0.95699 0.06520 0.13638 0.31839 1.17445 0.81414 0.74666 0.62720 0.92979 0.93059 0.71089 0.11143 0.17881 0.07099 1.17441 0.81399 0.75922 0.37022 0.89205 0.82557 0.86286 -0.13245 0.03468 -0.13982 1.17443 0.81413 0.76947 0.28486 0.82144 0.85550 0.87990 -0.13351 0.03399 -0.03986 1.17437 0.81395 0.75201 0.57282 0.91653 0.81887 0.88439 0.10583 0.10598 0.15736 1.17439 0.81407 0.75231 0.54885 0.89380 0.83973 0.88078 0.08808 0.22879 0.22206 1.17434 0.81416 0.74728 0.53499 0.90675 0.85411 0.86773 0.08844 0.22751 0.20554 1.17433 0.81413 0.75102 0.53703 0.94090 0.83733 0.85324 0.10214 0.16733 0.16260 1.17446 0.81390 0.74081 0.69160 0.92969 0.82477 0.79108 -0.04508 0.14522 0.02769 1.17438 0.81408 0.75411 0.51723 0.92655 0.82479 0.86385 0.14924 0.09423 0.08333 1.17446 0.81394 0.74238 0.67944 0.80029 0.83942 0.90482 -0.04501 0.13711 0.06481 1.17443 0.81417 0.75757 0.51279 0.92222 0.82587 0.85231 0.06294 0.14642 0.12625 1.17443 0.81413 0.75673 0.52938 0.91073 0.82992 0.85899 -0.03743 0.20193 0.17851 1.17439 0.81421 0.75253 0.52521 0.93130 0.83089 0.84932 0.13341 0.14362 0.10620 0.51431 0.24354 0.51413 0.26040 0.50880 0.28308 0.50885 0.24420 0.50691 0.21302 0.51413 0.25015 0.51189 0.27267 0.51419 0.24434 0.48668 0.16946 0.50167 0.18854 0.51477 0.24576 0.51547 0.26636 0.51260 0.21255 0.51084 0.23135 0.51611 0.25957 0.51559 0.25688 0.51566 0.25535</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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">Cl Cl P O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.005241 -0.008047 1.345880 -0.451264 -0.583640 -0.516174 -0.858036 -0.371433 -0.373095 -0.596220 -0.294964 0.539263 0.539662 -0.302114 -0.442854 -0.420849 -0.340052 -0.094150 -0.201788 -0.111657 -0.194974 -0.217330 -0.261084 0.242142 0.225468 0.208115 0.246948 0.280068 0.235721 0.215443 0.241465 0.343861 0.309782 0.239473 0.218174 0.274849 0.257812 0.224321 0.227529 0.228989</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">-4.44736664e-01 -6.73706984e-01 2.98345577e+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">-1.1304 -1.7124 7.5832</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.8559</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-157.9109 -153.0112 -156.1085</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.5047 6.4230 -4.7301</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.2340 2.6657 -0.4316 -7.5047 6.4230 -4.7301</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-272.5160 -70.8293 141.9194 -56.8438 -57.6747 91.5964 -56.1649 -17.0956 54.8683 25.6534</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13207.3036 -1253.1244 -1770.2090 -679.5605 784.5986 -519.2742 254.2971 547.8954 227.1014 -2532.5491 -2556.3988 -484.6376 -63.6035 176.1542 -209.8500</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">-2139.805409</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.473E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.347E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.660937,1.9818499,-0.3209129,-5.5795619,4.7753267,-3.5166831</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H17Cl2N2O2P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4447367 -0.673707 2.9834558</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="3.75676393"
                        y3="1.68316607"
                        z3="-2.8652997">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000002521 -0.000007292 0.000019513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000011293 -0.000005540 0.000012187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000026352 0.000026763 0.000011732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000003984 -0.000023458 -0.000007378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000008349 0.000001021 -0.000038709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000040520 0.000035213 0.000053148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000036229 -0.000012119 0.000007782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000024290 -0.000015610 -0.000008971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000005673 -0.000003836 0.000010686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000020975 -0.000020342 -0.000031936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000014153 -0.000004836 0.000006447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000008488 0.000001666 0.000002436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000036282 0.000014919 -0.000018541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000010909 -0.000003284 -0.000029075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000014580 -0.000006762 -0.000001445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000015959 -0.000001317 0.000004482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000922 0.000004219 -0.000008116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001509 0.000016872 -0.000010573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000009928 0.000001713 -0.000003056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000013019 0.000012042 0.000000833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000006260 0.000003448 -0.000003940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000064 0.000006061 0.000001845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001920 0.000001392 0.000001341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000005661 -0.000014869 0.000001021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002864 -0.000009416 -0.000003905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001276 0.000001430 -0.000002193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003122 -0.000002966 0.000012899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000693 0.000008316 -0.000002162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000004786 -0.000003208 -0.000002264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000004120 -0.000003335 0.000006621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000004891 -0.000001020 0.000011915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000018034 -0.000009436 -0.000008978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000008819 0.000011051 0.000020009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001715 -0.000006567 -0.000003619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000003163 -0.000001405 -0.000003954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001255 0.000000463 0.000003414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000003705 -0.000005615 0.000002714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000000933 -0.000001890 -0.000005179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000000766 0.000010065 0.000003685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000000138 0.000007471 -0.000000716</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.40319468"
                        y3="1.47398883"
                        z3="-0.92455775"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-0.96297041"
                        y3="-0.37940334"
                        z3="-0.32893032"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.9340603"
                        y3="1.36148605"
                        z3="-0.15501287"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.67331154"
                        y3="-0.7952149"
                        z3="-1.83531226"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.17833829"
                        y3="-1.00079543"
                        z3="0.83145334"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.4621486"
                        y3="-0.85219138"
                        z3="0.42852564"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.31512634"
                        y3="-0.26736484"
                        z3="2.12521517"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.40904588"
                        y3="1.27054514"
                        z3="1.95720617"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.32355246"
                        y3="-1.80485797"
                        z3="0.32851556"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.82795706"
                        y3="1.85654306"
                        z3="1.24997418"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.58391872"
                        y3="-0.99924323"
                        z3="0.0146563"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.77542411"
                        y3="-0.44589301"
                        z3="0.06364078"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.60866611"
                        y3="-0.14232532"
                        z3="-1.11604055"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.73388479"
                        y3="-1.09056793"
                        z3="0.83531131"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.88086509"
                        y3="-0.98031088"
                        z3="0.77816396"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.00307027"
                        y3="0.47781172"
                        z3="-0.99088421"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.76262572"
                        y3="0.60914471"
                        z3="-1.40729581"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.89107631"
                        y3="-0.33451139"
                        z3="0.5444369"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.90376166"
                        y3="0.51767244"
                        z3="-0.57752277"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.19518809"
                        y3="-0.59290301"
                        z3="0.44183885"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.32238472"
                        y3="0.85824652"
                        z3="-1.31316405"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.42631768"
                        y3="0.33020035"
                        z3="-0.60387334"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.22395957"
                        y3="-0.64775254"
                        z3="2.62400749"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.54624394"
                        y3="-0.51332149"
                        z3="2.77971939"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.49753147"
                        y3="1.73710719"
                        z3="2.95828926"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.31544361"
                        y3="1.52830159"
                        z3="1.38020765"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.9743837"
                        y3="-2.32394243"
                        z3="-0.58263246"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.54929524"
                        y3="-2.57464345"
                        z3="1.09058375"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.76042584"
                        y3="1.60249617"
                        z3="1.79385449"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.75710789"
                        y3="2.95016414"
                        z3="1.13859001"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.37986908"
                        y3="-1.64160254"
                        z3="1.07378177"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.72958512"
                        y3="-0.07243959"
                        z3="-1.76890631"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.73755916"
                        y3="-1.76148831"
                        z3="1.70258714"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.71123434"
                        y3="-1.69660193"
                        z3="1.59222395"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.16147112"
                        y3="0.89047006"
                        z3="-1.55690296"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.78189723"
                        y3="-0.40305381"
                        z3="1.17561254"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.03896254"
                        y3="-1.0152013"
                        z3="0.99930577"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.48641201"
                        y3="1.56901177"
                        z3="-2.13078643"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.44708337"
                        y3="0.6284732"
                        z3="-0.86418055"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.06316099999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H17Cl2N2O2P/c17-15-8-7-13(11-16(15)18)12-20-9-4-10-22-23(20,21)19-14-5-2-1-3-6-14/h1-3,5-8,11,19H,4,9-10,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,9,16,17,15,19,8,11,14,10,12,13,20,18,2,1,7,6,5,4,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,21.1,23.4/rA:40ClClP4OO1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s8;s6;s4s9;s10;s7;s12;s12;s13;s13;s1s14;s15;s2s18s19;s16;s17;s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s7;s14;s15;s16;s17;s19;s21;s22;s23;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000265586</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H17Cl2N2O2P)]</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="3.75676"
                        y3="1.68317"
                        z3="-2.8653"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.4032"
                        y3="1.47399"
                        z3="-0.92456"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-0.96297"
                        y3="-0.3794"
                        z3="-0.32893"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.93406"
                        y3="1.36149"
                        z3="-0.15501"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.67331"
                        y3="-0.79522"
                        z3="-1.83531"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.17834"
                        y3="-1.0008"
                        z3="0.83145"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.46215"
                        y3="-0.85219"
                        z3="0.42853"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.31513"
                        y3="-0.26737"
                        z3="2.12521"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.40905"
                        y3="1.27055"
                        z3="1.95721"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.32355"
                        y3="-1.80486"
                        z3="0.32852"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.82796"
                        y3="1.85654"
                        z3="1.24997"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.58392"
                        y3="-0.99924"
                        z3="0.01466"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.77542"
                        y3="-0.44589"
                        z3="0.06364"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.60867"
                        y3="-0.14233"
                        z3="-1.11604"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.73389"
                        y3="-1.09057"
                        z3="0.83531"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.88087"
                        y3="-0.98031"
                        z3="0.77816"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.00307"
                        y3="0.47781"
                        z3="-0.99088"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.76263"
                        y3="0.60915"
                        z3="-1.4073"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.89108"
                        y3="-0.33451"
                        z3="0.54444"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.90376"
                        y3="0.51767"
                        z3="-0.57752"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.19519"
                        y3="-0.5929"
                        z3="0.44184"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.32239"
                        y3="0.85825"
                        z3="-1.31316"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.42632"
                        y3="0.3302"
                        z3="-0.60387"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.22396"
                        y3="-0.64775"
                        z3="2.62401"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.54624"
                        y3="-0.51332"
                        z3="2.77972"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.49753"
                        y3="1.73711"
                        z3="2.95829"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.31544"
                        y3="1.5283"
                        z3="1.38021"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.97438"
                        y3="-2.32394"
                        z3="-0.58263"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.5493"
                        y3="-2.57464"
                        z3="1.09058"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.76043"
                        y3="1.6025"
                        z3="1.79385"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.75711"
                        y3="2.95016"
                        z3="1.13859"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.37987"
                        y3="-1.6416"
                        z3="1.07378"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.72959"
                        y3="-0.07244"
                        z3="-1.76891"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.73756"
                        y3="-1.76149"
                        z3="1.70259"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.71123"
                        y3="-1.6966"
                        z3="1.59222"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.16147"
                        y3="0.89047"
                        z3="-1.5569"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.7819"
                        y3="-0.40305"
                        z3="1.17561"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.03896"
                        y3="-1.0152"
                        z3="0.99931"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.48641"
                        y3="1.56901"
                        z3="-2.13079"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.44708"
                        y3="0.62847"
                        z3="-0.86418"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
               </bondArray>
               <formula concise="C16H17Cl2N2O2P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.06316099999975</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/C16H17Cl2N2O2P/c17-15-8-7-13(11-16(15)18)12-20-9-4-10-22-23(20,21)19-14-5-2-1-3-6-14/h1-3,5-8,11,19H,4,9-10,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,9,16,17,15,19,8,11,14,10,12,13,20,18,2,1,7,6,5,4,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,21.1,23.4/rA:40ClClP4OO1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s8;s6;s4s9;s10;s7;s12;s12;s13;s13;s1s14;s15;s2s18s19;s16;s17;s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s7;s14;s15;s16;s17;s19;s21;s22;s23;/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-26969.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=000265586-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000265586</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">35 35 31 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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="40">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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="40">3 3 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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="40">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 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">0.000431 0.000088 0.088874 0.027037</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.383023e-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">2332.3736870697</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">656</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">96</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">96</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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="3.756764"
                                 y3="1.683166"
                                 z3="-2.8653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.403195"
                                 y3="1.473989"
                                 z3="-0.924558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-0.96297"
                                 y3="-0.379403"
                                 z3="-0.32893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.93406"
                                 y3="1.361486"
                                 z3="-0.155013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.673312"
                                 y3="-0.795215"
                                 z3="-1.835312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.178338"
                                 y3="-1.000795"
                                 z3="0.831453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.462149"
                                 y3="-0.852191"
                                 z3="0.428526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.315126"
                                 y3="-0.267365"
                                 z3="2.125215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.409046"
                                 y3="1.270545"
                                 z3="1.957206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.323552"
                                 y3="-1.804858"
                                 z3="0.328516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.827957"
                                 y3="1.856543"
                                 z3="1.249974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.583919"
                                 y3="-0.999243"
                                 z3="0.014656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.775424"
                                 y3="-0.445893"
                                 z3="0.063641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.608666"
                                 y3="-0.142325"
                                 z3="-1.116041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.733885"
                                 y3="-1.090568"
                                 z3="0.835311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.880865"
                                 y3="-0.980311"
                                 z3="0.778164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.00307"
                                 y3="0.477812"
                                 z3="-0.990884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.762626"
                                 y3="0.609145"
                                 z3="-1.407296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.891076"
                                 y3="-0.334511"
                                 z3="0.544437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.903762"
                                 y3="0.517672"
                                 z3="-0.577523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.195188"
                                 y3="-0.592903"
                                 z3="0.441839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.322385"
                                 y3="0.858247"
                                 z3="-1.313164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.426318"
                                 y3="0.3302"
                                 z3="-0.603873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.22396"
                                 y3="-0.647753"
                                 z3="2.624007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.546244"
                                 y3="-0.513321"
                                 z3="2.779719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.497531"
                                 y3="1.737107"
                                 z3="2.958289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.315444"
                                 y3="1.528302"
                                 z3="1.380208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.974384"
                                 y3="-2.323942"
                                 z3="-0.582632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.549295"
                                 y3="-2.574643"
                                 z3="1.090584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.760426"
                                 y3="1.602496"
                                 z3="1.793854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.757108"
                                 y3="2.950164"
                                 z3="1.13859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.379869"
                                 y3="-1.641603"
                                 z3="1.073782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.729585"
                                 y3="-0.07244"
                                 z3="-1.768906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.737559"
                                 y3="-1.761488"
                                 z3="1.702587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.711234"
                                 y3="-1.696602"
                                 z3="1.592224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.161471"
                                 y3="0.89047"
                                 z3="-1.556903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.781897"
                                 y3="-0.403054"
                                 z3="1.175613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.038963"
                                 y3="-1.015201"
                                 z3="0.999306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.486412"
                                 y3="1.569012"
                                 z3="-2.130786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.447083"
                                 y3="0.628473"
                                 z3="-0.864181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                        </bondArray>
                        <formula concise="C16H17Cl2N2O2P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.06316099999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17Cl2N2O2P/c17-15-8-7-13(11-16(15)18)12-20-9-4-10-22-23(20,21)19-14-5-2-1-3-6-14/h1-3,5-8,11,19H,4,9-10,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,9,16,17,15,19,8,11,14,10,12,13,20,18,2,1,7,6,5,4,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,21.1,23.4/rA:40ClClP4OO1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s8;s6;s4s9;s10;s7;s12;s12;s13;s13;s1s14;s15;s2s18s19;s16;s17;s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s7;s14;s15;s16;s17;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 3.288439 0.000000 5.741363 7.619070 0.000000 5.427058 7.378358 1.749794 0.000000 5.179655 7.487036 1.589336 2.746407 0.000000 5.802996 6.925097 1.742183 2.791221 2.806992 0.000000 7.480121 9.264787 1.744937 2.752442 2.885853 2.675183 0.000000 6.368256 7.028372 2.769280 3.068071 4.115994 1.493469 3.306665 0.000000 5.885069 6.654004 3.135470 2.504730 4.452197 2.545492 3.884151 1.549908 0.000000 5.318580 6.174448 2.773507 3.918717 3.112715 1.486936 3.905011 2.570785 3.598202 0.000000 6.163214 7.560721 2.740551 1.493428 4.071207 3.058132 3.268425 2.565866 1.540697 4.345565 0.000000 4.106705 4.646059 3.616998 4.240048 3.751475 2.540468 5.065147 3.183948 3.695336 1.528414 4.617621 0.000000 8.357359 10.405132 2.840498 3.374578 3.653922 4.065672 1.422291 4.584164 4.903217 5.283607 3.923794 6.383560 0.000000 2.776770 4.128872 3.665015 3.966854 3.422718 3.230510 5.348155 3.972619 4.034771 2.549957 4.626433 1.418942 6.499262 0.000000 4.624786 4.098696 4.890977 5.364981 5.161671 3.556682 6.213947 3.745588 4.229428 2.564519 5.446817 1.415711 7.576332 2.443984 0.000000 9.745644 11.672740 4.115416 4.683172 4.956614 5.059525 2.447212 5.414902 5.868531 6.275098 4.969548 7.503753 1.420614 7.770670 8.615645 0.000000 8.073496 10.454048 3.227260 3.301270 3.663461 4.794931 2.481546 5.377005 5.365298 5.943425 4.123553 6.825044 1.420238 6.641934 8.102794 2.454827 0.000000 1.810892 2.820212 4.946853 4.918647 4.672576 4.522281 6.652336 5.013199 4.796230 3.845717 5.448902 2.449124 7.752352 1.407537 2.814096 9.056078 7.777961 0.000000 4.121164 2.777611 5.919007 6.107196 6.069421 4.768250 7.372337 4.841765 4.965955 3.864682 6.164888 2.458762 8.680541 2.829049 1.412558 9.796046 9.062169 2.444002 0.000000 2.812100 1.811981 5.940125 5.913603 5.865958 5.159514 7.559451 5.382997 5.214800 4.362678 6.163191 2.834322 8.756016 2.448073 2.439497 9.991034 8.916508 1.413889 1.408961 0.000000 10.731216 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6.114130 6.437734 6.836336 1.782117 0.000000 6.673807 7.072666 4.173546 3.447201 5.546363 3.481583 4.675882 2.178346 1.108006 4.488155 2.165531 4.528311 5.603804 4.958762 4.793409 6.408155 6.118595 5.566999 5.424161 5.779607 7.520236 7.272491 7.912526 2.515353 2.487123 0.000000 4.899833 5.585706 3.428070 2.728553 4.437730 2.826743 4.565376 2.186342 1.104954 3.495151 2.172296 3.140421 5.616737 3.270272 3.606141 6.711918 5.917111 3.821482 4.117491 4.210714 7.860639 7.194720 8.081269 2.508111 3.097215 1.789671 0.000000 5.386012 6.634243 2.756617 4.172217 2.573153 2.093811 3.872757 3.463606 4.437423 1.105241 4.907477 2.168452 5.148341 2.777563 3.338655 6.159631 5.726390 4.130056 4.535261 4.849207 7.446395 7.092905 7.862271 3.626904 4.110482 5.409032 4.336917 0.000000 6.216983 6.634197 3.625683 4.817850 4.082550 2.103252 4.415523 2.813746 4.103251 1.106470 5.031117 2.170243 5.825703 3.450744 2.653314 6.632229 6.669239 4.612455 4.060045 4.857720 8.020298 8.048772 8.655617 2.483975 3.390208 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3.446940 6.251251 5.255124 5.872993 5.392237 5.327940 6.419308 3.701011 4.158002 3.734006 4.989446 8.077981 4.360242 0.000000 4.978198 2.884444 6.910676 7.070237 7.133665 5.645849 8.290003 5.550292 5.681492 4.749681 6.985805 3.454030 9.621887 3.922888 2.186969 10.685770 10.060577 3.431242 1.093912 2.166182 12.001043 11.449453 12.358995 4.788790 6.529218 5.973504 4.870441 5.467487 4.757935 7.828863 7.348743 8.255834 5.020033 2.510451 10.580767 9.440534 0.000000 11.779817 13.805395 6.251891 6.652138 6.971726 7.219267 4.615148 7.477269 7.849525 8.426457 6.847360 9.673141 3.442422 9.915309 10.774360 2.169679 3.925123 11.185015 11.958097 12.143507 1.095929 3.435690 2.180739 8.429150 6.751085 8.259029 8.741316 8.272186 8.729168 5.945300 7.430022 4.701604 9.243334 10.825201 2.496834 5.020033 12.836676 0.000000 9.273017 11.951015 5.244476 4.966956 5.370550 6.889714 4.643110 7.425878 7.180333 7.987914 5.763108 8.736653 3.435525 8.335986 10.044151 3.915064 2.165733 9.326815 10.884506 10.558109 3.434332 1.095718 2.179344 8.517699 7.270105 7.857131 7.654671 7.700244 8.777715 5.411737 5.912928 5.497992 7.409179 10.529417 5.012578 2.488998 11.907817 4.345808 0.000000 11.429919 13.876193 6.583770 6.592397 6.989561 7.979770 5.358454 8.366057 8.372051 9.179742 7.056248 10.200138 3.936521 10.088392 11.439293 3.445426 3.449634 11.222875 12.455590 12.354668 2.182817 2.183741 1.094846 9.433090 7.886906 8.885789 9.090041 8.928445 9.747609 6.352318 7.359151 5.880953 9.247759 11.721622 4.350261 4.349135 13.425004 2.518096 2.516572 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H17Cl2N2O2P</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="3.729977"
                                 y3="2.57171"
                                 z3="-0.119699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.158387"
                                 y3="0.473151"
                                 z3="0.596337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-1.36739"
                                 y3="-0.046593"
                                 z3="-0.472665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.199084"
                                 y3="0.666563"
                                 z3="1.116316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.979415"
                                 y3="1.003941"
                                 z3="-1.600424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.397164"
                                 y3="-1.493547"
                                 z3="-0.459046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.965816"
                                 y3="-0.746167"
                                 z3="-0.451738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.314359"
                                 y3="-2.256419"
                                 z3="0.822212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.068423"
                                 y3="-1.35874"
                                 z3="2.061527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.712826"
                                 y3="-1.603799"
                                 z3="-1.442278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.17819"
                                 y3="-0.306583"
                                 z3="2.248958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.063545"
                                 y3="-1.089883"
                                 z3="-0.944789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.198612"
                                 y3="-0.067872"
                                 z3="-0.244278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.268125"
                                 y3="0.304121"
                                 z3="-0.776572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.120809"
                                 y3="-1.982534"
                                 z3="-0.645451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.408111"
                                 y3="-0.810083"
                                 z3="-0.310468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.245356"
                                 y3="1.325264"
                                 z3="0.027865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.506405"
                                 y3="0.784892"
                                 z3="-0.31108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.362669"
                                 y3="-1.50021"
                                 z3="-0.17591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.554064"
                                 y3="-0.114567"
                                 z3="-0.006995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.646248"
                                 y3="-0.165576"
                                 z3="-0.104867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.490352"
                                 y3="1.954863"
                                 z3="0.234691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.697308"
                                 y3="1.220127"
                                 z3="0.171312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.507379"
                                 y3="-2.986626"
                                 z3="0.717275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.250525"
                                 y3="-2.833869"
                                 z3="0.967034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.030587"
                                 y3="-1.9971"
                                 z3="2.966371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.906363"
                                 y3="-0.847549"
                                 z3="1.964584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.403525"
                                 y3="-1.036449"
                                 z3="-2.33894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.798198"
                                 y3="-2.669035"
                                 z3="-1.729088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.17547"
                                 y3="-0.784261"
                                 z3="2.333209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.000015"
                                 y3="0.324316"
                                 z3="3.1342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.013793"
                                 y3="-1.703083"
                                 z3="-0.809939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.462251"
                                 y3="1.00845"
                                 z3="-1.018211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.985142"
                                 y3="-3.06137"
                                 z3="-0.786954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.378369"
                                 y3="-1.886385"
                                 z3="-0.523141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.322001"
                                 y3="1.912128"
                                 z3="0.072139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.18229"
                                 y3="-2.186705"
                                 z3="0.055579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.57184"
                                 y3="-0.749623"
                                 z3="-0.161705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.514705"
                                 y3="3.030779"
                                 z3="0.440625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.659218"
                                 y3="1.718614"
                                 z3="0.329195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                        </bondArray>
                        <formula concise="C16H17Cl2N2O2P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">354.06316099999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17Cl2N2O2P/c17-15-8-7-13(11-16(15)18)12-20-9-4-10-22-23(20,21)19-14-5-2-1-3-6-14/h1-3,5-8,11,19H,4,9-10,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,9,16,17,15,19,8,11,14,10,12,13,20,18,2,1,7,6,5,4,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,21.1,23.4/rA:40ClClP4OO1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s8;s6;s4s9;s10;s7;s12;s12;s13;s13;s1s14;s15;s2s18s19;s16;s17;s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s7;s14;s15;s16;s17;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5186301 0.0892343 0.0836943</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= 17020 NPrTT= 83967 LenC2= 13874 LenP2D= 42055.</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= 288 RedAO= T EigKep= 6.17D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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= 268 268 268 268 268 MxSgAt= 40 MxSgA2= 40.</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">-2139.23542662665</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2138.87940400633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.356022620316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.45167277324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.572268766909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.69189904791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.240226274666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.78562649310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093727445192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.80133044760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015703954497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.80476338938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003432941783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.80524251838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000479129003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.80526215539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019637004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.80526954620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007390815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.80526157039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007975813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.80525980465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001765743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.80526252424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002719596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.80526267305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000148813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.80526277489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.80526277916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.80526277946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.80526277954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.80526277952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-2139.80526278</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.131731540314e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.707990549807e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.104080059643e+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=878306566.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      271390 IEndB=      271390 NGot=   939524096 MDV=    73286171</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73286171 LenY=    73202786</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=  41616 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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 939523404 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=878047247.</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= 41616 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 5.02D+02 9.75D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 1.11D+02 1.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 6.67D-01 1.08D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 6.92D-04 2.72D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">98 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 1.32D-07 3.38D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 1.42D-11 4.47D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 3.20D-15 4.77D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 595 with 123 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 231.35 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">324.119 -3.326 227.726 11.558 10.098 142.198</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">501.985 9.452 488.930 28.850 23.856 249.196</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">PT4594.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Mar  5 01:52:23 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="96">-100.71382 -100.70919 -76.50617 -18.78929 -18.74357 -14.03474 -14.03227 -9.98433 -9.98282 -9.96619 -9.95918 -9.95897 -9.95558 -9.93685 -9.93622 -9.93139 -9.92738 -9.92133 -9.90985 -9.90941 -9.90662 -9.90302 -9.90111 -9.19274 -9.18810 -7.01883 -7.01426 -7.00474 -7.00410 -7.00013 -6.99936 -6.47610 -4.69263 -4.69210 -4.69170 -0.95672 -0.89306 -0.85697 -0.85161 -0.83588 -0.78215 -0.77481 -0.76673 -0.73045 -0.70318 -0.68590 -0.67809 -0.67100 -0.64849 -0.61723 -0.59141 -0.57432 -0.56020 -0.55333 -0.54294 -0.51471 -0.49019 -0.47755 -0.47155 -0.46022 -0.45169 -0.44546 -0.43642 -0.42472 -0.42141 -0.41291 -0.40044 -0.39622 -0.39104 -0.39029 -0.38685 -0.37668 -0.37363 -0.36691 -0.36441 -0.35107 -0.34419 -0.33943 -0.33380 -0.32912 -0.31989 -0.30571 -0.30212 -0.29882 -0.29686 -0.28457 -0.28130 -0.26478 -0.25950 -0.24888 -0.24118 -0.23906 -0.22795 -0.22665 -0.21268 -0.19280</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="192">-0.06618 -0.06032 -0.04594 -0.03886 -0.03283 -0.03152 0.01181 0.01429 0.03399 0.04522 0.06178 0.06907 0.07563 0.08549 0.08970 0.09613 0.09779 0.10287 0.10772 0.10842 0.12253 0.13324 0.13401 0.13572 0.14060 0.14671 0.14804 0.15299 0.15549 0.16914 0.17052 0.17635 0.18263 0.18650 0.20170 0.21058 0.21393 0.21757 0.22458 0.23150 0.24130 0.25229 0.25750 0.26952 0.27690 0.27831 0.28498 0.29021 0.29111 0.29828 0.31025 0.31204 0.32102 0.32394 0.33077 0.33285 0.33688 0.34226 0.34474 0.34956 0.35378 0.35962 0.36854 0.37249 0.37466 0.38129 0.38503 0.38895 0.39016 0.39634 0.39838 0.40076 0.41415 0.41976 0.42364 0.42920 0.43611 0.44375 0.45436 0.46140 0.47382 0.48237 0.48612 0.50268 0.50724 0.51057 0.52751 0.53684 0.54439 0.55111 0.57502 0.58779 0.59141 0.60973 0.61519 0.62711 0.63182 0.64175 0.64885 0.65112 0.66549 0.66916 0.67598 0.70022 0.70970 0.71211 0.71548 0.72018 0.75335 0.76957 0.78795 0.79601 0.80363 0.82787 0.84935 0.85025 0.86577 0.88327 0.89699 0.90013 0.91097 0.92265 0.94025 0.94286 0.95918 0.96438 0.97495 0.98665 0.99035 1.00338 1.01654 1.02555 1.04427 1.05671 1.06657 1.09702 1.10775 1.11825 1.12846 1.13752 1.14200 1.15360 1.17594 1.17721 1.18303 1.21769 1.27220 1.30952 1.31613 1.33307 1.39868 1.40378 1.44578 1.46891 1.51481 1.58392 1.74113 4.69124 4.76282 4.83033 5.85087 5.85302 5.88742 5.89301 5.91623 5.95218 6.31399 8.73867 8.90438 22.25899 22.27520 22.47661 22.50402 22.54064 22.54778 22.55611 22.55954 22.59760 22.63260 22.63880 22.64230 22.67344 22.67489 22.76598 22.76971 31.48400 31.52885 41.49043 41.53787 166.68848 217.63347 217.81750</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">Cl Cl P O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.005260 -0.008082 1.347040 -0.451494 -0.583644 -0.516439 -0.858503 -0.371973 -0.372755 -0.596155 -0.295120 0.539217 0.539606 -0.302303 -0.442765 -0.420715 -0.339755 -0.094124 -0.201831 -0.111561 -0.195026 -0.217371 -0.261081 0.242244 0.225577 0.208077 0.246908 0.280047 0.235732 0.215470 0.241493 0.343862 0.309848 0.239423 0.218146 0.274645 0.257819 0.224321 0.227515 0.228968</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Cl Cl P O O N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.005260 -0.008082 1.347040 -0.451494 -0.583644 -0.516439 -0.514641 0.095848 0.082230 -0.080377 0.161843 0.539217 0.539606 0.007545 -0.203342 -0.202569 -0.065111 -0.094124 0.055988 -0.111561 0.029295 0.010145 -0.032114</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">-7.73566953e-01 -2.84181727e+00 9.38032954e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.24118647e+02 -3.32562350e+00 2.27725521e+02 1.15582392e+01 1.00982849e+01 1.42198284e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-17.6780 -6.1321 -3.2387 -0.0020 0.0009 0.0013 14.2221 19.2398 23.4841</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="114">13.9260 18.2104 23.2093 28.9161 43.0561 70.7336 80.8240 110.3875 129.1584 155.0357 158.0684 178.7065 186.8777 197.0023 257.4150 262.1793 273.5974 291.6131 306.9564 326.3722 360.7721 377.4044 401.3348 404.0528 412.7408 430.0966 437.8905 447.4706 460.9926 491.7629 519.8290 529.6377 560.1559 585.5828 600.6119 615.1017 640.9839 670.8447 684.0700 690.6721 727.5815 758.5682 770.6671 812.7052 819.1369 822.9789 849.7881 860.9530 875.3941 891.8719 893.4598 907.7917 939.3350 955.2049 959.8852 982.9385 983.4790 984.3347 1003.5908 1026.9961 1035.4464 1042.8214 1058.7381 1089.8777 1104.4520 1123.5930 1135.5550 1143.5583 1171.1632 1194.7813 1202.5984 1208.5711 1221.6438 1243.8706 1260.1819 1270.5361 1303.1199 1312.8011 1343.9117 1348.6010 1354.1868 1355.9838 1357.9878 1372.4126 1391.2402 1398.8275 1441.8099 1452.8946 1456.6272 1462.2644 1463.2770 1466.6358 1488.1636 1569.6855 1592.1525 1596.0847 1616.7495 2966.8442 2986.7016 2996.2708 2997.7154 3054.1992 3061.2063 3071.1163 3093.6600 3114.5055 3127.1233 3129.2736 3132.1198 3142.2192 3154.5457 3168.9014 3169.5480 3543.3145</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">8.2381 6.6221 4.2372 7.9233 5.3889 8.7554 4.7970 4.5125 4.6783 5.2959 7.2022 5.8437 13.4834 4.4916 3.9870 5.7679 4.9910 6.0554 3.3338 4.9193 2.8873 5.2448 2.9181 5.6971 6.2324 5.6213 4.3680 3.6520 4.5364 1.4297 2.0539 2.3256 4.5733 6.3744 6.1748 6.5036 6.7145 6.2764 5.4574 1.8670 3.5468 2.3167 3.3119 2.1083 1.9627 1.2663 2.2776 2.5962 4.6413 1.8249 2.3070 2.1669 1.4370 1.3386 1.3749 1.6906 1.9616 3.5047 5.8591 2.1577 2.6921 2.7542 5.7147 1.5821 2.4088 2.3497 2.1993 1.5020 1.0500 1.1151 1.3894 2.1280 1.3537 1.7797 1.3104 1.4248 1.3887 1.8777 1.2325 1.3564 1.2924 1.3117 1.6226 5.8376 2.2123 3.6195 1.0891 1.6406 1.0840 2.0716 1.4706 1.0884 2.4245 7.3485 6.3877 5.9851 6.0933 1.0663 1.0653 1.0615 1.0627 1.0968 1.1019 1.1000 1.1013 1.0876 1.0937 1.0904 1.0863 1.0924 1.0953 1.0953 1.1014 1.0757</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0009 0.0013 0.0013 0.0039 0.0059 0.0258 0.0185 0.0324 0.0460 0.0750 0.1060 0.1100 0.2774 0.1027 0.1557 0.2336 0.2201 0.3034 0.1851 0.3087 0.2214 0.4401 0.2769 0.5480 0.6255 0.6127 0.4935 0.4308 0.5680 0.2037 0.3270 0.3844 0.8455 1.2879 1.3124 1.4498 1.6254 1.6642 1.5047 0.5247 1.1062 0.7854 1.1589 0.8205 0.7759 0.5053 0.9691 1.1338 2.0955 0.8553 1.0850 1.0521 0.7470 0.7196 0.7464 0.9623 1.1178 2.0007 3.4769 1.3409 1.7006 1.7647 3.7741 1.1073 1.7312 1.7477 1.6709 1.1573 0.8485 0.9379 1.1839 1.8313 1.1903 1.6223 1.2261 1.3551 1.3894 1.9067 1.3115 1.4535 1.3964 1.4210 1.7630 6.4782 2.5229 4.1728 1.3340 2.0404 1.3552 2.6099 1.8552 1.3794 3.1635 10.6677 9.5404 8.9832 9.3840 5.5300 5.5990 5.6148 5.6268 6.0281 6.0838 6.1128 6.2099 6.2158 6.3013 6.2910 6.2789 6.3547 6.4219 6.4802 6.5194 7.9574</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">0.1130 0.5396 0.2154 0.4592 1.9654 1.8350 0.2746 1.6214 0.1095 1.0638 10.0026 0.6924 0.4889 1.8372 10.3095 3.2400 3.6792 3.4748 1.4042 4.0926 6.6138 8.2160 0.7908 6.5410 50.5438 39.0966 9.9277 35.7255 19.6639 65.6417 0.9668 9.0037 4.7559 6.4859 51.4484 44.5648 35.2246 17.2781 48.7603 41.1599 4.4920 29.0097 102.8761 43.0110 60.3101 0.4391 17.7107 34.6590 169.5399 0.0381 57.5949 126.4891 5.2005 5.9984 0.1574 4.9326 44.2207 14.4997 36.5223 20.8782 65.0707 14.1334 86.2010 14.9338 42.9126 42.4920 53.0661 21.2696 0.8244 3.1986 5.5483 43.6063 36.1216 39.6073 5.1862 13.1017 29.5729 152.8360 1.0957 4.7735 19.4234 6.1973 63.6575 1.0801 20.5909 22.2177 8.0369 56.5025 9.4821 6.5661 48.0894 16.1393 162.3262 12.6683 1.7760 6.0030 143.5615 44.6082 36.4016 37.5910 29.8621 17.6891 7.8444 37.7833 18.9287 13.0260 20.1495 8.5589 0.4183 26.5403 24.0012 4.4961 16.7205 24.8933</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">17 17 15 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <atom elementType="C"
                        id="a22"
                        x3="-5.322385"
                        y3="0.858247"
                        z3="-1.313164"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.426318"
                        y3="0.3302"
                        z3="-0.603873"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.22396"
                        y3="-0.647753"
                        z3="2.624007"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.546244"
                        y3="-0.513321"
                        z3="2.779719"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.497531"
                        y3="1.737107"
                        z3="2.958289"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.315444"
                        y3="1.528302"
                        z3="1.380208"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.974384"
                        y3="-2.323942"
                        z3="-0.582632"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.549295"
                        y3="-2.574643"
                        z3="1.090584"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.760426"
                        y3="1.602496"
                        z3="1.793854"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.757108"
                        y3="2.950164"
                        z3="1.13859"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.379869"
                        y3="-1.641603"
                        z3="1.073782"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.729585"
                        y3="-0.07244"
                        z3="-1.768906"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.737559"
                        y3="-1.761488"
                        z3="1.702587"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.711234"
                        y3="-1.696602"
                        z3="1.592224"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.161471"
                        y3="0.89047"
                        z3="-1.556903"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.781897"
                        y3="-0.403054"
                        z3="1.175613"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.038963"
                        y3="-1.015201"
                        z3="0.999306"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.486412"
                        y3="1.569012"
                        z3="-2.130786"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.447083"
                        y3="0.628473"
                        z3="-0.864181"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">354.06316099999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H17Cl2N2O2P/c17-15-8-7-13(11-16(15)18)12-20-9-4-10-22-23(20,21)19-14-5-2-1-3-6-14/h1-3,5-8,11,19H,4,9-10,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,21,22,9,16,17,15,19,8,11,14,10,12,13,20,18,2,1,7,6,5,4,3/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,21.1,23.4/rA:40ClClP4OO1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s8;s6;s4s9;s10;s7;s12;s12;s13;s13;s1s14;s15;s2s18s19;s16;s17;s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s7;s14;s15;s16;s17;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
