<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000062019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.5958"
                        y3="-1.4912"
                        z3="-1.3267"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.6847"
                        y3="-0.1702"
                        z3="1.0299"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.3641"
                        y3="0.2462"
                        z3="0.0642"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.7368"
                        y3="1.4974"
                        z3="-0.1437"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.0582"
                        y3="0.0440"
                        z3="0.0619"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.1435"
                        y3="1.0134"
                        z3="-0.0755"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.0353"
                        y3="-1.1240"
                        z3="-0.2227"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.6138"
                        y3="-1.2760"
                        z3="0.2728"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1597"
                        y3="1.6770"
                        z3="-1.4538"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.1480"
                        y3="2.0554"
                        z3="1.0417"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.0224"
                        y3="-2.0437"
                        z3="0.4666"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.2905"
                        y3="0.3637"
                        z3="0.0382"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.2373"
                        y3="-0.7921"
                        z3="0.2471"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.0864"
                        y3="-1.2598"
                        z3="-1.3098"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.5712"
                        y3="-1.4757"
                        z3="1.3495"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.0721"
                        y3="-2.0603"
                        z3="-0.2599"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.0616"
                        y3="2.2866"
                        z3="-1.5801"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.2864"
                        y3="2.3170"
                        z3="-1.6122"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.1751"
                        y3="0.9260"
                        z3="-2.2518"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.1633"
                        y3="1.5695"
                        z3="2.0243"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.2721"
                        y3="2.7097"
                        z3="1.0015"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.0468"
                        y3="2.6801"
                        z3="0.9877"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.0422"
                        y3="-1.8627"
                        z3="1.5469"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.0372"
                        y3="-1.8551"
                        z3="0.1003"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.7750"
                        y3="-3.0945"
                        z3="0.2896"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.8275"
                        y3="-1.5613"
                        z3="0.9034"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <formula concise="C 8 H 13 Cl 2 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.99709999999988</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/C8H13Cl2NO2/c1-5-4-11(7(12)6(9)10)8(2,3)13-5/h5-6H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,8,7,13,12,6,1,2,5,4,3/E:(2,3)(9,10)/CRV:7.3,12.1/rA:26ClClOO1NCCCCCCC3CHHHHHHHHHHHHH/rB:;;;;s3s5;s3;s5s7;s6;s6;s7;s4s5;s1s2s12;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18452.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=000062019.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000062019</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">35 35 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 3 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">13 13 6 7 12 6 8 12 9 10 8 11 14 15 16 17 18 19 20 21 22 23 24 25 13 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.759 1.7591 1.4484 1.438 1.2319 1.4617 1.4476 1.3863 1.5298 1.5277 1.513 1.515 1.0967 1.0959 1.0919 1.0959 1.0942 1.0959 1.0963 1.094 1.0959 1.0955 1.0952 1.0939 1.5086 1.091</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">6 6 6 8 3 3 3 5 5 9 3 3 3 8 8 11 5 5 5 7 7 15 6 6 6 17 17 18 6 6 6 20 20 21 7 7 7 23 23 24 4 4 5 1 1 1 2 2 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">3 5 5 5 6 6 6 6 6 6 7 7 7 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 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">7 8 12 12 5 9 10 9 10 10 8 11 14 11 14 14 7 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 5 13 13 2 12 26 12 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">107.0239 109.4793 124.5986 125.8865 105.3881 107.9227 106.7536 112.3486 112.6933 111.2823 104.1937 109.7962 107.7634 113.7117 110.8512 110.2093 102.7836 107.1204 113.1707 112.1219 112.2389 109.2162 110.7224 112.0664 111.0346 108.3479 106.6008 107.8551 110.6824 112.2522 110.8044 108.0099 106.581 108.294 111.1079 110.3029 111.2319 106.5348 108.8043 108.7135 124.5573 119.8771 115.5647 111.7745 107.9693 109.5454 107.8876 106.8947 112.8119</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">7 7 7 6 6 6 8 8 8 12 12 12 6 6 6 12 12 12 6 6 8 8 3 3 3 5 5 5 10 10 10 3 3 3 5 5 5 9 9 9 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 4 4 4 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">6 6 6 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">5 9 10 8 11 14 3 9 10 3 9 10 7 15 16 7 15 16 4 13 4 13 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 5 15 16 5 15 16 5 15 16 23 24 25 23 24 25 23 24 25 1 2 26 1 2 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">-21.0043 99.2281 -141.0528 32.8559 154.9892 -84.9552 0.2681 -117.0059 116.318 -177.6677 65.0583 -61.6179 19.0999 -99.1907 140.3818 -162.9973 78.712 -41.7154 -2.406 177.9334 179.9961 0.3356 56.0755 177.1746 -62.1379 171.8295 -67.0714 53.6161 -60.7398 60.3593 -178.9532 60.9657 -178.268 -57.052 -54.2646 66.5017 -172.2822 178.4921 -60.7417 60.4744 -31.4812 83.2324 -153.3969 -150.9954 -36.2817 87.089 84.1822 -161.1041 -37.7334 -56.8293 61.0813 -178.2056 59.4486 177.3592 -61.9277 -175.3856 -57.475 63.2381 -90.4259 30.5357 148.378 89.2516 -149.7867 -31.9444</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">149</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6328 NPrTT= 30691 LenC2= 5821 LenP2D= 19164.</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= 172 RedAO= T EigKep= 3.25D-03 NBF= 172</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 149</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="72">0.00349 0.00397 0.00560 0.00653 0.00809 0.01095 0.01140 0.01820 0.03942 0.04228 0.04248 0.04384 0.04531 0.05602 0.05675 0.05717 0.05747 0.05799 0.05845 0.06175 0.06663 0.07180 0.08212 0.08330 0.08711 0.09444 0.10064 0.13258 0.14746 0.15376 0.15708 0.16000 0.16000 0.16000 0.16001 0.16005 0.16015 0.16093 0.16105 0.18356 0.19963 0.20852 0.22237 0.24467 0.24848 0.25382 0.26527 0.27165 0.29155 0.29608 0.29895 0.30926 0.33815 0.34007 0.34091 0.34131 0.34141 0.34155 0.34159 0.34203 0.34212 0.34319 0.34389 0.34527 0.34562 0.34667 0.34891 0.35238 0.37232 0.40273 0.48138 0.90459</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.44607211D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00173037 0.00000199 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000397 0.00000369 0.00000369</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="139">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="139">3.57519 3.47591 2.79725 2.80149 2.38943 2.87853 2.80460 2.60416 2.91040 2.89418 2.92685 2.88058 2.09887 2.09408 2.08553 2.08444 2.08322 2.08585 2.08358 2.08107 2.08488 2.08600 2.08424 2.08821 2.92436 2.07375 1.88039 1.93723 2.12193 2.22265 1.77887 1.93959 1.86806 1.92705 1.96172 1.97774 1.79254 1.89292 1.91022 2.01568 1.91112 1.93447 1.78327 1.94077 1.95008 1.92164 1.95006 1.91509 1.90485 1.92022 1.93825 1.90486 1.89626 1.89897 1.92440 1.92371 1.90218 1.91149 1.89385 1.90784 1.92772 1.92293 1.93221 1.88968 1.90097 1.88933 2.16539 2.12718 1.99062 1.92796 1.89789 1.83195 1.94369 1.86196 1.99711 -0.50122 1.55179 -2.56356 0.68505 2.82666 -1.34410 0.12101 -1.94099 2.11514 -3.07301 1.14817 -1.07888 0.27728 -1.77240 2.36443 -2.80812 1.42539 -0.72097 0.00493 -3.13756 3.08494 -0.05755 1.12453 -3.06904 -0.96555 3.08526 -1.10831 0.99518 -0.97972 1.10989 -3.06981 0.99867 3.11110 -1.07835 -0.94032 1.17211 -3.01735 -3.14020 -1.02777 1.06596 -0.56688 1.49645 -2.65404 -2.62357 -0.56024 1.57245 1.46163 -2.75822 -0.62554 -1.01186 1.07503 -3.11884 0.98795 3.07484 -1.11904 -3.10924 -1.02235 1.06696 -1.67723 0.45119 2.56442 1.46524 -2.68953 -0.57630</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="139">0.00018 -0.00032 -0.00016 0.00003 0.00019 0.00006 0.00010 0.00013 0.00012 0.00010 0.00003 0.00007 0.00003 0.00002 0.00006 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00001 0.00001 0.00004 0.00011 -0.00001 0.00010 -0.00002 0.00008 -0.00006 -0.00002 0.00002 0.00000 0.00001 0.00004 -0.00005 -0.00005 0.00006 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00007 -0.00006 -0.00001 0.00010 -0.00013 0.00001 -0.00001 0.00006 -0.00002 0.00000 0.00001 -0.00005 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00005 0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00005 0.00004 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00006 -0.00003 0.00003 -0.00001 0.00003 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="139">0.00017 -0.00146 -0.00072 -0.00016 -0.00012 -0.00012 -0.00005 0.00007 0.00000 -0.00017 -0.00036 -0.00012 -0.00006 0.00004 -0.00005 0.00002 0.00005 0.00004 0.00010 -0.00005 -0.00002 0.00004 0.00003 -0.00013 -0.00056 0.00000 0.00005 -0.00022 0.00030 -0.00012 0.00016 0.00038 0.00010 -0.00027 0.00005 -0.00034 0.00005 0.00027 -0.00012 -0.00005 0.00009 -0.00023 0.00021 -0.00011 0.00050 -0.00012 -0.00011 -0.00034 0.00054 -0.00001 0.00038 -0.00047 -0.00029 -0.00016 0.00010 0.00032 0.00011 -0.00021 -0.00025 -0.00008 0.00012 0.00000 0.00012 -0.00029 -0.00005 0.00008 0.00005 -0.00009 0.00010 0.00020 -0.00062 -0.00014 0.00031 0.00050 -0.00024 -0.00038 -0.00044 -0.00055 -0.00019 -0.00009 -0.00027 0.00084 0.00044 0.00106 0.00011 -0.00029 0.00034 -0.00092 -0.00085 -0.00069 -0.00016 -0.00009 0.00007 0.00075 -0.00022 -0.00011 -0.00107 0.00107 0.00082 0.00085 0.00132 0.00107 0.00110 0.00090 0.00065 0.00069 0.00006 0.00007 0.00024 -0.00021 -0.00020 -0.00003 0.00040 0.00040 0.00057 0.00068 0.00062 0.00003 0.00034 0.00028 -0.00031 0.00061 0.00054 -0.00004 -0.00030 -0.00057 -0.00039 -0.00007 -0.00035 -0.00017 -0.00019 -0.00046 -0.00028 0.00091 0.00095 0.00166 0.00185 0.00189 0.00260</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="139">0.00103 -0.00096 -0.00045 0.00013 0.00030 0.00032 0.00021 0.00018 0.00038 0.00037 0.00042 0.00025 0.00014 0.00005 0.00023 0.00003 0.00000 0.00001 -0.00003 -0.00004 0.00011 0.00001 0.00001 0.00019 0.00051 -0.00005 0.00038 0.00004 0.00024 -0.00034 -0.00014 0.00007 -0.00013 0.00012 0.00033 -0.00023 -0.00010 0.00009 0.00018 0.00008 -0.00008 -0.00014 0.00017 0.00031 -0.00052 0.00022 -0.00011 -0.00004 -0.00042 -0.00010 -0.00007 0.00028 0.00021 0.00012 0.00004 -0.00041 -0.00009 0.00007 0.00016 0.00025 0.00002 0.00007 -0.00016 0.00013 0.00002 -0.00007 0.00018 -0.00009 -0.00009 0.00050 -0.00067 -0.00074 0.00024 0.00068 -0.00002 -0.00065 -0.00056 -0.00090 -0.00022 -0.00014 -0.00015 0.00125 0.00119 0.00115 0.00013 0.00007 0.00003 -0.00141 -0.00190 -0.00169 -0.00024 -0.00073 -0.00052 -0.00068 -0.00161 -0.00197 -0.00290 -0.00087 -0.00084 -0.00081 -0.00093 -0.00091 -0.00087 -0.00059 -0.00056 -0.00052 0.00104 0.00089 0.00088 0.00113 0.00097 0.00097 0.00089 0.00073 0.00073 0.00111 0.00166 0.00168 0.00103 0.00158 0.00160 0.00123 0.00177 0.00180 0.00004 0.00027 0.00012 0.00002 0.00025 0.00010 -0.00014 0.00008 -0.00007 -0.00105 -0.00072 0.00035 -0.00014 0.00018 0.00126</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="139">0.00120 -0.00242 -0.00117 -0.00003 0.00017 0.00020 0.00017 0.00025 0.00037 0.00020 0.00006 0.00012 0.00008 0.00009 0.00017 0.00005 0.00005 0.00005 0.00007 -0.00009 0.00010 0.00005 0.00004 0.00006 -0.00004 -0.00005 0.00042 -0.00019 0.00054 -0.00045 0.00001 0.00045 -0.00003 -0.00015 0.00038 -0.00057 -0.00005 0.00036 0.00006 0.00003 0.00001 -0.00037 0.00038 0.00020 -0.00002 0.00010 -0.00022 -0.00038 0.00012 -0.00010 0.00030 -0.00019 -0.00009 -0.00005 0.00014 -0.00009 0.00002 -0.00014 -0.00009 0.00017 0.00014 0.00007 -0.00005 -0.00015 -0.00003 0.00001 0.00021 -0.00020 -0.00002 0.00070 -0.00130 -0.00088 0.00055 0.00118 -0.00026 -0.00103 -0.00100 -0.00145 -0.00041 -0.00023 -0.00042 0.00209 0.00162 0.00221 0.00024 -0.00022 0.00037 -0.00233 -0.00275 -0.00239 -0.00040 -0.00082 -0.00045 0.00007 -0.00182 -0.00208 -0.00397 0.00020 -0.00003 0.00004 0.00038 0.00016 0.00023 0.00032 0.00009 0.00016 0.00110 0.00096 0.00112 0.00092 0.00078 0.00094 0.00129 0.00114 0.00130 0.00180 0.00227 0.00171 0.00138 0.00185 0.00129 0.00184 0.00232 0.00176 -0.00025 -0.00031 -0.00027 -0.00005 -0.00011 -0.00007 -0.00033 -0.00038 -0.00035 -0.00013 0.00022 0.00201 0.00171 0.00206 0.00385</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="139">3.57639 3.47349 2.79607 2.80146 2.38961 2.87873 2.80477 2.60441 2.91077 2.89438 2.92691 2.88070 2.09895 2.09417 2.08570 2.08448 2.08327 2.08591 2.08364 2.08098 2.08498 2.08605 2.08428 2.08827 2.92432 2.07370 1.88081 1.93704 2.12247 2.22220 1.77888 1.94004 1.86803 1.92689 1.96210 1.97717 1.79248 1.89328 1.91028 2.01571 1.91113 1.93410 1.78365 1.94097 1.95005 1.92175 1.94984 1.91471 1.90497 1.92012 1.93856 1.90467 1.89617 1.89893 1.92454 1.92362 1.90220 1.91136 1.89377 1.90801 1.92786 1.92300 1.93216 1.88953 1.90093 1.88934 2.16560 2.12698 1.99060 1.92866 1.89660 1.83107 1.94424 1.86314 1.99686 -0.50225 1.55079 -2.56501 0.68464 2.82643 -1.34453 0.12310 -1.93937 2.11736 -3.07277 1.14795 -1.07851 0.27494 -1.77515 2.36205 -2.80852 1.42457 -0.72142 0.00500 -3.13938 3.08286 -0.06152 1.12473 -3.06906 -0.96550 3.08564 -1.10815 0.99541 -0.97941 1.10998 -3.06965 0.99977 3.11206 -1.07723 -0.93940 1.17288 -3.01641 -3.13892 -1.02663 1.06726 -0.56508 1.49873 -2.65233 -2.62220 -0.55839 1.57374 1.46347 -2.75591 -0.62378 -1.01211 1.07473 -3.11912 0.98790 3.07473 -1.11911 -3.10957 -1.02273 1.06661 -1.67736 0.45141 2.56643 1.46695 -2.68747 -0.57244</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">0.000321 0.000053 0.008636 0.001730</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.612575e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">13 13 6 7 12 6 8 12 9 10 8 11 14 15 16 17 18 19 20 21 22 23 24 25 13 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.8919 1.8394 1.4802 1.4825 1.2644 1.5233 1.4841 1.3781 1.5401 1.5315 1.5488 1.5243 1.1107 1.1081 1.1036 1.103 1.1024 1.1038 1.1026 1.1013 1.1033 1.1039 1.1029 1.105 1.5475 1.0974</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">6 6 6 8 3 3 3 5 5 9 3 3 3 8 8 11 5 5 5 7 7 15 6 6 6 17 17 18 6 6 6 20 20 21 7 7 7 23 23 24 4 4 5 1 1 1 2 2 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">3 5 5 5 6 6 6 6 6 6 7 7 7 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 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">7 8 12 12 5 9 10 9 10 10 8 11 14 11 14 14 7 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 5 13 13 2 12 26 12 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">107.7384 110.995 121.5775 127.3487 101.9218 111.1302 107.032 110.4118 112.3982 113.3164 102.7047 108.4561 109.4476 115.49 109.4989 110.8371 102.1738 111.198 111.7312 110.1021 111.7302 109.7263 109.1399 110.0206 111.0538 109.1405 108.6474 108.8032 110.2603 110.2204 108.9869 109.5206 108.5099 109.311 110.4502 110.1759 110.7074 108.2707 108.9173 108.2504 124.0678 121.8782 114.0541 110.4642 108.7412 104.9628 111.3651 106.6827 114.4262</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">7 7 7 6 6 6 8 8 8 12 12 12 6 6 6 12 12 12 6 6 8 8 3 3 3 5 5 5 10 10 10 3 3 3 5 5 5 9 9 9 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 4 4 4 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">6 6 6 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">5 9 10 8 11 14 3 9 10 3 9 10 7 15 16 7 15 16 4 13 4 13 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 5 15 16 5 15 16 5 15 16 23 24 25 23 24 25 23 24 25 1 2 26 1 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-28.7179 88.9111 -146.8811 39.2503 161.9555 -77.0115 6.9334 -111.2105 121.1889 -176.0705 65.7856 -61.8151 15.8869 -101.5508 135.4721 -160.8936 81.6686 -41.3084 0.2826 -179.7688 176.7541 -3.2973 64.4311 -175.8428 -55.3219 176.7724 -63.5014 57.0195 -56.1341 63.592 -175.8871 57.2196 178.2529 -61.7851 -53.8766 67.1567 -172.8813 -179.9203 -58.887 61.075 -32.4797 85.7404 -152.0656 -150.3197 -32.0995 90.0945 83.7452 -158.0346 -35.8406 -57.9751 61.595 -178.6966 56.6053 176.1754 -64.1162 -178.1464 -58.5763 61.1321 -96.0982 25.851 146.9305 83.952 -154.0988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="2.5958"
                                 y3="-1.4912"
                                 z3="-1.3267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.6847"
                                 y3="-0.1702"
                                 z3="1.0299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.3641"
                                 y3="0.2462"
                                 z3="0.0642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.7368"
                                 y3="1.4974"
                                 z3="-0.1437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.0582"
                                 y3="0.0440"
                                 z3="0.0619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.1435"
                                 y3="1.0134"
                                 z3="-0.0755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.0353"
                                 y3="-1.1240"
                                 z3="-0.2227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.6138"
                                 y3="-1.2760"
                                 z3="0.2728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.1597"
                                 y3="1.6770"
                                 z3="-1.4538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.1480"
                                 y3="2.0554"
                                 z3="1.0417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.0224"
                                 y3="-2.0437"
                                 z3="0.4666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.2905"
                                 y3="0.3637"
                                 z3="0.0382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.2373"
                                 y3="-0.7921"
                                 z3="0.2471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.0864"
                                 y3="-1.2598"
                                 z3="-1.3098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.5712"
                                 y3="-1.4757"
                                 z3="1.3495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.0721"
                                 y3="-2.0603"
                                 z3="-0.2599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.0616"
                                 y3="2.2866"
                                 z3="-1.5801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.2864"
                                 y3="2.3170"
                                 z3="-1.6122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.1751"
                                 y3="0.9260"
                                 z3="-2.2518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.1633"
                                 y3="1.5695"
                                 z3="2.0243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.2721"
                                 y3="2.7097"
                                 z3="1.0015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.0468"
                                 y3="2.6801"
                                 z3="0.9877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.0422"
                                 y3="-1.8627"
                                 z3="1.5469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.0372"
                                 y3="-1.8551"
                                 z3="0.1003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.7750"
                                 y3="-3.0945"
                                 z3="0.2896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.8275"
                                 y3="-1.5613"
                                 z3="0.9034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 13 Cl 2 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.99709999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H13Cl2NO2/c1-5-4-11(7(12)6(9)10)8(2,3)13-5/h5-6H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,8,7,13,12,6,1,2,5,4,3/E:(2,3)(9,10)/CRV:7.3,12.1/rA:26ClClOO1NCCCCCCC3CHHHHHHHHHHHHH/rB:;;;;s3s5;s3;s5s7;s6;s6;s7;s4s5;s1s2s12;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.912784 0.000000 5.436338 6.139540 0.000000 3.327026 2.820025 4.292564 0.000000 3.365823 3.871977 2.314749 2.318764 0.000000 4.671283 5.092576 1.448439 2.921478 1.461674 0.000000 4.775012 5.932718 1.438009 4.594205 2.313903 2.320658 0.000000 3.592526 4.502566 2.328982 3.659309 1.447608 2.375552 1.513039 0.000000 4.915020 5.748837 2.408753 3.184074 2.485425 1.529816 3.182434 3.464010 0.000000 5.674833 5.320566 2.389061 3.168376 2.488655 1.527717 3.534769 3.460463 2.524053 0.000000 5.923289 6.986594 2.416387 5.963375 3.648117 3.629049 1.515041 2.535404 4.582706 4.543868 0.000000 2.647152 2.645886 3.656581 1.231888 1.386276 2.521784 3.652707 2.523888 3.155044 3.132913 4.957843 0.000000 1.759008 1.759120 4.720636 2.375928 2.450037 3.846259 4.311146 2.891987 4.530908 4.494430 5.411019 1.508623 0.000000 4.687945 6.321947 2.057433 4.855801 2.773995 2.753179 1.096740 2.161813 3.082905 4.171414 2.155503 3.981998 4.619206 0.000000 4.146345 4.463089 2.798469 4.049177 2.056835 2.924683 2.176946 1.095891 4.259617 3.591115 2.666555 2.927256 3.093585 3.068276 0.000000 2.929100 4.398819 3.267759 3.992850 2.128809 3.260296 2.175361 1.091941 4.071324 4.448675 3.038478 2.796662 2.683041 2.408422 1.783543 0.000000 6.002279 6.772587 2.637889 4.136898 3.426227 2.174343 3.670888 4.268663 1.095896 2.786028 4.885040 4.189632 5.594425 3.556772 4.995873 4.959494 0.000000 4.784451 5.379265 3.378663 2.630889 2.832175 2.189849 4.102419 4.070634 1.094232 2.802494 5.551829 3.004299 4.415038 4.015588 4.820514 4.586436 1.775750 0.000000 4.573659 5.965640 2.690670 3.640020 2.716357 2.178284 3.009932 3.396685 1.095921 3.481870 4.429597 3.411666 4.565177 2.548638 4.370609 3.755298 1.757355 1.770242 0.000000 5.893040 5.245807 2.652364 3.621602 2.720186 2.172280 3.614462 3.386233 3.479763 1.096283 4.351769 3.379302 4.505516 4.469147 3.174773 4.425351 3.783236 3.814688 4.324264 0.000000 5.594008 4.893965 3.365090 2.610907 2.834530 2.190137 4.393722 4.066149 2.807633 1.094041 5.517706 2.978822 4.373650 4.938696 4.210480 4.938019 3.169540 2.643075 3.818502 1.772121 0.000000 6.656570 6.401256 2.622480 4.122435 3.429382 2.173530 3.992039 4.267938 2.784615 1.095905 4.851559 4.171910 5.564007 4.561018 4.424813 5.284632 2.597818 3.160748 3.785642 1.757425 1.775000 0.000000 6.338977 6.955791 2.665648 6.081714 3.839920 3.809094 2.165874 2.804403 5.007742 4.381179 1.095537 5.099541 5.541551 3.072097 2.508900 3.482107 5.287381 5.919817 5.068829 3.941849 5.373803 4.684075 0.000000 6.794516 7.958064 2.686267 6.681158 4.409138 4.078320 2.155560 3.476317 4.813623 4.952345 1.095246 5.771596 6.365600 2.479594 3.703728 3.986712 4.886759 5.865797 4.632333 4.867131 5.985444 5.031621 1.755772 0.000000 5.833394 7.129327 3.373414 6.452103 4.157287 4.435080 2.166213 2.824537 5.330652 5.452912 1.093945 5.343280 5.515977 2.529501 2.932684 2.945707 5.741163 6.252544 5.018248 5.230646 6.360821 5.862049 1.780317 1.779072 0.000000 2.359776 2.323866 4.641209 3.234237 2.615526 4.051440 4.047290 2.537518 4.996633 4.685429 4.893366 2.177743 1.091024 4.506414 2.441330 2.282706 6.008261 5.083112 5.015731 4.472495 4.760187 5.745153 4.921271 5.926719 4.889832 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9776976 0.3916655 0.3395313</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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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">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="172">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="172">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="172">0.74384 1.22402 0.97424 1.01136 1.08967 0.91031 1.80176 1.80042 1.78613 0.22715 0.22731 0.22841 0.91361 0.89611 0.71553 0.91678 0.87993 0.54643 0.74384 1.22401 0.97444 1.01087 1.09144 0.90874 1.78848 1.80123 1.79849 0.22831 0.22709 0.22741 0.74429 0.90846 0.87231 0.62610 0.87641 0.82530 1.13236 0.85931 0.94402 0.92915 1.10167 0.98231 1.34875 0.34107 0.17394 0.45372 1.13247 0.85920 0.97180 0.85249 1.28162 1.08854 1.02913 0.39701 0.23275 0.36273 1.15915 0.83101 0.81947 0.69919 0.96619 0.95631 1.18418 0.09649 0.06367 0.42454 1.17450 0.81392 0.76297 0.38539 0.70268 0.84257 0.94711 0.01868 -0.07429 0.04548 1.17436 0.81403 0.74752 0.51595 0.88317 0.74763 0.95325 0.03340 0.01183 0.14213 1.17423 0.81417 0.73721 0.62726 0.89852 0.82400 0.95907 0.09624 0.09645 0.22387 1.17420 0.81425 0.72793 0.67723 0.94844 0.92351 0.86560 0.22514 0.21196 0.13263 1.17419 0.81423 0.72729 0.68920 0.94886 0.90552 0.88475 0.22350 0.18841 0.16189 1.17418 0.81429 0.72745 0.68660 0.91061 0.90930 0.92005 0.19026 0.18728 0.20715 1.17441 0.81422 0.78480 0.14659 0.86330 0.88914 0.78206 0.01645 0.01352 0.15274 1.17432 0.81385 0.71522 0.97383 0.84863 0.94703 0.83277 0.18535 0.21497 0.16051 0.52312 0.24966 0.51839 0.23945 0.51743 0.22550 0.51110 0.25285 0.50901 0.23231 0.51448 0.26938 0.51281 0.26660 0.50880 0.23668 0.51099 0.25239 0.51117 0.26076 0.51172 0.24426 0.51252 0.27339 0.51317 0.13468</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.2315 -3.3108 0.6599</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6732</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.1299 -89.0666 -89.8932</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.2711 2.3329 -1.0022</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.7667 5.2966 4.4700 -1.2711 2.3329 -1.0022</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-127.6840 31.2652 3.1625 -54.2790 -0.3340 0.9908 -38.1413 11.4678 3.6371 -0.2009</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2960.7362 -1040.1391 -498.0286 119.8873 8.7660 69.5815 -25.4642 -12.7734 -21.6453 -654.9715 -560.1460 -256.3580 -6.5409 2.8390 27.4947</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="2.521086"
                                 y3="-1.611638"
                                 z3="-1.380748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.877077"
                                 y3="-0.15772"
                                 z3="0.952349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.374535"
                                 y3="0.240016"
                                 z3="0.198499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.672152"
                                 y3="1.611063"
                                 z3="-0.10208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.049659"
                                 y3="0.053579"
                                 z3="0.142086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.170813"
                                 y3="1.069719"
                                 z3="-0.033356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.050596"
                                 y3="-1.148866"
                                 z3="-0.20627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.594545"
                                 y3="-1.318557"
                                 z3="0.293708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.158041"
                                 y3="1.642165"
                                 z3="-1.463078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.15459"
                                 y3="2.149877"
                                 z3="1.052273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.074071"
                                 y3="-2.08635"
                                 z3="0.423985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.276201"
                                 y3="0.425323"
                                 z3="0.087745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.268268"
                                 y3="-0.746268"
                                 z3="0.282543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.073573"
                                 y3="-1.226105"
                                 z3="-1.314016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.590977"
                                 y3="-1.636058"
                                 z3="1.355384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.035888"
                                 y3="-2.049704"
                                 z3="-0.315627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.011409"
                                 y3="2.33039"
                                 z3="-1.584728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.220397"
                                 y3="2.194168"
                                 z3="-1.640241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.244146"
                                 y3="0.83714"
                                 z3="-2.213318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.16317"
                                 y3="1.686056"
                                 z3="2.052514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.258695"
                                 y3="2.781635"
                                 z3="0.947279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.056898"
                                 y3="2.77627"
                                 z3="0.948906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.068959"
                                 y3="-1.980373"
                                 z3="1.522737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.086343"
                                 y3="-1.845737"
                                 z3="0.058103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.853046"
                                 y3="-3.137479"
                                 z3="0.16442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.913767"
                                 y3="-1.533147"
                                 z3="0.960333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 13 Cl 2 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.99709999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H13Cl2NO2/c1-5-4-11(7(12)6(9)10)8(2,3)13-5/h5-6H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,8,7,13,12,6,1,2,5,4,3/E:(2,3)(9,10)/CRV:7.3,12.1/rA:26ClClOO1NCCCCCCC3CHHHHHHHHHHHHH/rB:;;;;s3s5;s3;s5s7;s6;s6;s7;s4s5;s1s2s12;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.065278 0.000000 5.467151 6.309447 0.000000 3.569521 3.016969 4.283199 0.000000 3.420629 4.015025 2.333021 2.334525 0.000000 4.757652 5.287666 1.480240 2.894862 1.523255 0.000000 4.742766 6.120627 1.482487 4.635398 2.360291 2.392914 0.000000 3.549205 4.666557 2.367821 3.725216 1.484132 2.478491 1.548824 0.000000 4.912228 5.867391 2.491328 3.140585 2.515684 1.540118 3.188429 3.488510 0.000000 5.794754 5.536484 2.421728 3.100536 2.538459 1.531534 3.642590 3.594316 2.566082 0.000000 5.898152 7.233066 2.439709 6.039392 3.715621 3.713803 1.524336 2.598948 4.597174 4.693057 0.000000 2.802752 2.802148 3.657113 1.264433 1.378061 2.533336 3.692167 2.565780 3.132298 3.132594 5.034524 0.000000 1.891909 1.839373 4.747151 2.461767 2.456068 3.901907 4.365044 2.919476 4.526743 4.549297 5.509666 1.547504 0.000000 4.611288 6.456631 2.127860 4.852707 2.802508 2.779546 1.110673 2.186515 3.014530 4.223874 2.182125 3.989127 4.650895 0.000000 4.143905 4.723497 2.835333 4.217789 2.149416 3.096133 2.192398 1.108141 4.360280 3.839641 2.689986 3.056559 3.180880 3.080885 0.000000 2.804371 4.527544 3.313067 4.045271 2.152555 3.331446 2.209642 1.103614 4.025639 4.556219 3.127128 2.830202 2.714017 2.413971 1.808731 0.000000 6.010383 6.877624 2.771538 4.035381 3.466153 2.168559 3.742580 4.341755 1.103037 2.778578 4.967069 4.151486 5.591795 3.567325 5.137567 4.969761 0.000000 4.697577 5.389080 3.440927 2.507527 2.790692 2.179392 4.072073 4.027329 1.102392 2.850317 5.543223 2.890425 4.305429 3.903710 4.876651 4.449617 1.797043 0.000000 4.568004 6.102304 2.729688 3.682537 2.754759 2.193560 2.936464 3.369598 1.103785 3.520708 4.341750 3.437534 4.590594 2.398681 4.390783 3.659916 1.792656 1.793880 0.000000 6.019619 5.478500 2.644959 3.561875 2.748567 2.175036 3.731811 3.527666 3.515870 1.102582 4.531523 3.376432 4.563307 4.543461 3.442359 4.564511 3.790014 3.844923 4.350234 0.000000 5.696292 5.073898 3.390763 2.489893 2.852073 2.173536 4.471065 4.165516 2.813723 1.101257 5.647784 2.940563 4.390162 4.946637 4.448929 4.998641 3.112345 2.653647 3.839473 1.799975 0.000000 6.755661 6.619695 2.663942 4.045750 3.477500 2.159236 4.091596 4.397199 2.812793 1.103273 4.995524 4.168705 5.617773 4.597836 4.667203 5.382708 2.572971 3.227268 3.797427 1.790326 1.798211 0.000000 6.309896 7.203805 2.676931 6.165758 3.893498 3.915028 2.172080 2.840992 5.068479 4.576583 1.103863 5.169815 5.616679 3.099497 2.507380 3.547381 5.418250 5.962007 5.022592 4.165981 5.559267 4.896856 0.000000 6.766330 8.189330 2.701919 6.718288 4.461981 4.124144 2.167899 3.539220 4.801501 5.054551 1.102932 5.823699 6.452929 2.513543 3.734232 4.072771 4.944116 5.843863 4.520538 4.999617 6.070757 5.125926 1.788393 0.000000 5.796294 7.402320 3.411394 6.564838 4.247627 4.535366 2.176217 2.902761 5.326049 5.623983 1.105033 5.454367 5.653291 2.539036 2.964729 3.057790 5.802195 6.214025 4.903039 5.448585 6.509949 6.018447 1.797371 1.789113 0.000000 2.419847 2.397175 4.702555 3.327635 2.653728 4.156557 4.150278 2.604240 5.039001 4.794573 5.047002 2.236851 1.097383 4.600632 2.537793 2.386642 6.067229 5.021008 5.065840 4.585157 4.830849 5.859811 5.034269 6.075611 5.092137 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9246356 0.3809343 0.3237215</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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6328 NPrTT= 30691 LenC2= 5795 LenP2D= 19010.</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= 172 RedAO= T EigKep= 3.44D-03 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.80796216668</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.20291270370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.605049462981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.93112621750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.728213513803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.08796586842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.156839650914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.10131783247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013351964051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.11643113727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015113304798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.11687417814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000443040876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.11697319520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099017057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.11697659889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003403690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.11697851149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001912603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.11709992083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121409333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.11709895644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000964385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.11710043667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001480231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.11710058428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000147601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.11710065096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.11710065256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.11710065265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.11710065269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</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">-1437.11710065</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.433160618810e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.591014446336e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.622038871991e+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=113383071.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109418 IEndB=      109418 NGot=   402653184 MDV=   291858886</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858886 LenY=   291828861</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=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.27136403e+00 -1.30255859e+00 2.59632958e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">17 17 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008792015 -0.025325581 -0.043593072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037808110 0.008737157 0.022219430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013044509 0.005163559 0.014272194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008069459 0.045428476 -0.008488273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024068214 -0.002357156 -0.004991357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006144773 0.043847437 -0.006728303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011961086 -0.020305121 -0.002861786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010649211 -0.012258211 0.008739291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003476896 0.002552137 -0.009368962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000885992 0.003022039 0.007793682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006280368 0.001469669 0.000781622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033745787 -0.014544937 0.003206242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023447409 -0.003069450 0.025630767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002599878 -0.005237312 -0.009547387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005764298 -0.009258143 0.008125848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003155925 -0.005026851 -0.004586899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004215476 0.002674523 0.003645901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005538706 0.002277437 0.000976465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000941286 -0.005683813 -0.003690535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000456582 -0.004311360 0.004344288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005158433 0.001739596 -0.002971721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004459588 0.001576598 -0.003708984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002403172 0.001235139 0.005789818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004840024 -0.000310954 -0.003423365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001227868 -0.006518899 -0.001748998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001328427 -0.005515978 0.000184091</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045428476</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013535797</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.13907326147</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.13911095033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037688853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.13910627449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004675835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.13911293629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006661796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.13907968810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000033248190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.13907922877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000459328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.13907988360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000654829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.13908014962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000266023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.13908019871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.13908019913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.13908019922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.13908019922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-1437.13908020</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.432103148830e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.541924641833e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.598277103549e+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=113383071.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109418 IEndB=      109418 NGot=   402653184 MDV=   291858886</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858886 LenY=   291828861</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=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="172">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="172">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="172">-100.717675 -100.715146 -18.780345 -18.752009 -14.055528 -10.031280 -10.026500 -10.009560 -9.976781 -9.963002 -9.907262 -9.892284 -9.889757 -9.196180 -9.193801 -7.022378 -7.020385 -7.008454 -7.007669 -7.005896 -7.004811 -0.981239 -0.959941 -0.862548 -0.823506 -0.756262 -0.751462 -0.693488 -0.665806 -0.635450 -0.634952 -0.567841 -0.553568 -0.502405 -0.489747 -0.474501 -0.437126 -0.425313 -0.414754 -0.412138 -0.403553 -0.390153 -0.376500 -0.372895 -0.364508 -0.353082 -0.341592 -0.336587 -0.335283 -0.327168 -0.322581 -0.297459 -0.294111 -0.283321 -0.271507 -0.270159 -0.231098 -0.224387 -0.222606 -0.089252 -0.053454 0.006318 0.042424 0.044591 0.066172 0.074581 0.102072 0.103573 0.107534 0.116303 0.122394 0.124265 0.126224 0.142811 0.146774 0.158732 0.161445 0.167654 0.179980 0.184542 0.194403 0.202756 0.211492 0.217294 0.232895 0.237960 0.257005 0.262236 0.275956 0.288185 0.292842 0.305789 0.312330 0.315792 0.329156 0.345928 0.354686 0.370730 0.379075 0.390523 0.397869 0.408246 0.419291 0.422030 0.455437 0.472893 0.486992 0.494063 0.536598 0.573404 0.579177 0.588332 0.631731 0.675077 0.693441 0.696700 0.707633 0.722617 0.741578 0.796966 0.806560 0.812648 0.828302 0.846567 0.869137 0.898396 0.912178 0.924715 0.942968 0.972278 0.992634 1.004114 1.014831 1.051654 1.069242 1.072750 1.095980 1.107944 1.131357 1.143218 1.152411 1.169909 1.175974 1.199437 1.226588 1.240809 1.286038 1.324498 1.503074 1.684597 1.770353 5.863555 5.882913 5.887309 5.889409 5.908984 5.910934 8.636812 8.715868 22.360621 22.448124 22.521093 22.530023 22.587082 22.615340 22.626054 22.640916 31.500982 41.544229 41.559871 217.511415 217.597812</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="172">137.017047 137.016965 29.116873 29.117165 22.045188 15.957940 15.957757 15.962307 15.959311 15.957297 15.955910 15.955224 15.954852 21.398518 21.398394 20.479343 20.478507 20.497453 20.498521 20.497614 20.499054 2.201928 2.505699 2.274009 2.399114 3.109247 1.556335 1.780878 1.687493 1.372450 1.927873 1.737209 1.646453 1.568417 1.297202 1.247177 1.487882 1.406480 1.498301 1.739751 1.455648 1.248260 1.511989 1.578697 1.413772 1.374038 1.373981 1.382651 1.353293 1.411869 1.297641 2.141075 2.328634 2.393881 2.447590 2.480498 2.149688 2.130473 2.412760 2.504171 2.702832 2.327078 1.689379 1.988395 1.298446 1.342680 2.078269 1.330962 1.248954 1.327818 1.360777 1.648416 1.264195 1.310305 1.528821 1.003307 1.160408 1.202112 1.472422 1.193236 1.317063 1.275927 1.307468 1.682299 1.634696 1.221363 1.847360 1.726926 1.567133 1.680786 1.535264 1.462016 1.769187 1.887578 1.427835 1.994763 1.898832 2.011188 2.339660 2.655041 2.418849 2.031304 2.396660 2.237156 1.971689 1.929798 2.938491 2.407622 2.143738 2.969830 3.073111 2.258046 2.631302 2.597947 3.131539 2.985451 2.834970 2.555266 3.133816 2.739997 2.721074 2.942929 2.827109 2.849251 2.978953 2.973111 2.920724 3.028089 2.912811 3.081232 2.975628 3.179979 3.085848 2.949938 2.681179 2.708382 2.717391 2.821382 2.830245 2.917462 2.708253 2.836188 2.910234 2.813713 2.870048 2.686365 2.705835 3.250695 3.839493 5.201687 5.292265 16.526153 16.518491 16.551684 16.519140 16.556501 16.544676 34.765291 34.792362 57.409016 57.409714 57.415231 57.384909 57.395536 57.378443 57.378080 57.398418 80.073138 105.844356 105.844418 561.718532 561.811229</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.432103148830D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1091.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jun  3 06:49:35 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl O O N C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.106988 0.122796 -0.266293 -0.207738 -0.200215 0.381004 -0.023276 -0.451028 -0.700892 -0.717835 -0.727173 0.362773 -0.866482 0.227220 0.242159 0.257064 0.236057 0.258674 0.216141 0.220589 0.254522 0.236618 0.228070 0.244020 0.214085 0.352148</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  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">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="172">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="172">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="172">0.74386 1.22399 0.97456 1.01168 1.08931 0.92214 1.80200 1.79860 1.78611 0.22757 0.22799 0.22903 0.91137 0.86657 0.70726 0.95441 0.88970 0.61701 0.74386 1.22398 0.97474 1.01097 1.09474 0.91486 1.78576 1.80163 1.79942 0.22882 0.22727 0.22763 0.70543 0.91077 0.88046 0.61663 0.90567 0.87692 1.13245 0.85925 0.94832 0.94186 1.11102 0.96780 1.31695 0.36263 0.19645 0.44827 1.13253 0.85915 0.97414 0.86864 1.28582 1.05501 1.03229 0.41854 0.23833 0.37689 1.15925 0.83096 0.82293 0.72052 0.95814 0.93940 1.16560 0.10170 0.09290 0.42386 1.17464 0.81387 0.76454 0.42371 0.67996 0.82253 0.93666 0.03578 -0.06473 0.03737 1.17447 0.81403 0.74651 0.54212 0.86928 0.73293 0.93699 0.03008 0.02101 0.14471 1.17432 0.81422 0.73529 0.64149 0.88756 0.79868 0.95479 0.09364 0.08544 0.22369 1.17421 0.81429 0.72645 0.68713 0.94759 0.92214 0.85591 0.21875 0.21198 0.12424 1.17420 0.81426 0.72624 0.70048 0.94748 0.89714 0.88543 0.21198 0.18191 0.16326 1.17421 0.81431 0.72607 0.69887 0.90309 0.90178 0.91982 0.18631 0.18290 0.21017 1.17448 0.81427 0.78625 0.18479 0.85691 0.87296 0.77349 0.00030 0.00157 0.15833 1.17463 0.81379 0.72021 0.98418 0.79728 0.91235 0.78372 0.15557 0.20771 0.17365 0.51697 0.26300 0.51220 0.25157 0.51079 0.23859 0.50821 0.26204 0.50416 0.23090 0.51100 0.27307 0.50897 0.26667 0.50422 0.23806 0.50788 0.26217 0.50775 0.26506 0.50794 0.24807 0.50777 0.28035 0.50913 0.15451</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl O O N C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.016837 0.070449 -0.284998 -0.241358 -0.215265 0.375663 -0.012107 -0.409110 -0.682696 -0.702383 -0.717535 0.376659 -0.723087 0.220030 0.236227 0.250617 0.229751 0.264934 0.215931 0.224363 0.257716 0.229950 0.227194 0.243981 0.211880 0.336358</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.41480428e+00 -1.25101802e+00 2.65704081e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.5961 -3.1798 0.6754</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8476</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.4006 -89.2489 -90.1386</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.8177 3.7195 -1.6839</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.8046 5.3472 4.4574 -0.8177 3.7195 -1.6839</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-133.0551 31.8683 3.7828 -59.1824 0.5495 1.6800 -39.4778 11.1959 3.8907 -1.4921</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3056.4154 -1110.9573 -500.4098 127.3226 27.6102 68.7849 -42.8419 -5.7817 -38.9734 -683.4171 -580.7985 -266.4845 -16.6013 5.2388 28.1016</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">-1437.1390802</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.86E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.11E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.2894556,3.9754761,3.3139796,-0.6079278,2.7653733,-1.2519665</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H13Cl2N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.4148043 -1.251018 0.2657041</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="2.52108591"
                        y3="-1.61163794"
                        z3="-1.38074817">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000038504 -0.000067590 -0.000172296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000294005 -0.000074473 -0.000104732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000239247 0.000120958 -0.000044750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000106322 0.000168473 0.000009943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000066133 0.000072373 0.000053322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000165788 -0.000196384 0.000102861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000075641 0.000019795 0.000021272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000014219 0.000000987 0.000046862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000019890 0.000090570 -0.000115543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000014811 0.000117386 0.000052282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000043590 -0.000012170 0.000016900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000081985 -0.000124806 -0.000193685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000491824 0.000135972 0.000473902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000305 -0.000045542 -0.000029787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000011938 -0.000055677 0.000001805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000023853 -0.000027060 -0.000051877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000018462 -0.000008961 0.000025251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000973 -0.000000479 0.000002532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000007287 -0.000004180 -0.000011435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005919 -0.000002861 0.000010874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000011491 -0.000033713 -0.000010085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000041882 0.000002558 0.000000154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002513 -0.000005278 0.000003102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000005905 -0.000010890 -0.000006845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000014297 -0.000043851 -0.000017293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000051345 -0.000015155 -0.000062734</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.87707662"
                        y3="-0.15771979"
                        z3="0.95234856"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.37453452"
                        y3="0.24001612"
                        z3="0.19849863"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.67215224"
                        y3="1.61106284"
                        z3="-0.10208036"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.04965924"
                        y3="0.0535794"
                        z3="0.14208607"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.17081268"
                        y3="1.06971925"
                        z3="-0.03335644"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.05059614"
                        y3="-1.14886584"
                        z3="-0.2062699"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.59454528"
                        y3="-1.31855659"
                        z3="0.29370823"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.15804077"
                        y3="1.64216523"
                        z3="-1.46307847"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.15458973"
                        y3="2.14987746"
                        z3="1.05227255"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.07407147"
                        y3="-2.08635048"
                        z3="0.42398536"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.27620117"
                        y3="0.42532268"
                        z3="0.08774515"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.26826831"
                        y3="-0.74626819"
                        z3="0.28254276"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.07357296"
                        y3="-1.22610487"
                        z3="-1.31401603"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.59097663"
                        y3="-1.63605772"
                        z3="1.35538413"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.03588788"
                        y3="-2.04970402"
                        z3="-0.31562746"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.01140946"
                        y3="2.33039013"
                        z3="-1.58472832"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.22039732"
                        y3="2.19416798"
                        z3="-1.64024071"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.24414613"
                        y3="0.83713954"
                        z3="-2.21331831"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.16316997"
                        y3="1.68605612"
                        z3="2.0525137"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.25869531"
                        y3="2.7816349"
                        z3="0.94727942"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.05689782"
                        y3="2.77626978"
                        z3="0.94890571"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.06895864"
                        y3="-1.9803727"
                        z3="1.52273738"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.08634318"
                        y3="-1.84573662"
                        z3="0.05810339"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.85304587"
                        y3="-3.13747948"
                        z3="0.16441973"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.91376676"
                        y3="-1.53314718"
                        z3="0.9603334"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.99709999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H13Cl2NO2/c1-5-4-11(7(12)6(9)10)8(2,3)13-5/h5-6H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,8,7,13,12,6,1,2,5,4,3/E:(2,3)(9,10)/CRV:7.3,12.1/rA:26ClClOO1NCCCCCCC3CHHHHHHHHHHHHH/rB:;;;;s3s5;s3;s5s7;s6;s6;s7;s4s5;s1s2s12;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000062019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H13Cl2NO2)]</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="2.52109"
                        y3="-1.61164"
                        z3="-1.38075"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.87708"
                        y3="-0.15772"
                        z3="0.95235"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.37454"
                        y3="0.24002"
                        z3="0.1985"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.67215"
                        y3="1.61106"
                        z3="-0.10208"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.04966"
                        y3="0.05358"
                        z3="0.14209"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.17081"
                        y3="1.06972"
                        z3="-0.03336"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.0506"
                        y3="-1.14887"
                        z3="-0.20627"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.59455"
                        y3="-1.31856"
                        z3="0.29371"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.15804"
                        y3="1.64217"
                        z3="-1.46308"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.15459"
                        y3="2.14988"
                        z3="1.05227"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.07407"
                        y3="-2.08635"
                        z3="0.42399"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.2762"
                        y3="0.42532"
                        z3="0.08775"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.26827"
                        y3="-0.74627"
                        z3="0.28254"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.07357"
                        y3="-1.22611"
                        z3="-1.31402"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.59098"
                        y3="-1.63606"
                        z3="1.35538"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.03589"
                        y3="-2.0497"
                        z3="-0.31563"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.01141"
                        y3="2.33039"
                        z3="-1.58473"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.2204"
                        y3="2.19417"
                        z3="-1.64024"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.24415"
                        y3="0.83714"
                        z3="-2.21332"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.16317"
                        y3="1.68606"
                        z3="2.05251"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.2587"
                        y3="2.78164"
                        z3="0.94728"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.0569"
                        y3="2.77627"
                        z3="0.94891"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.06896"
                        y3="-1.98037"
                        z3="1.52274"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.08634"
                        y3="-1.84574"
                        z3="0.0581"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.85305"
                        y3="-3.13748"
                        z3="0.16442"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.91377"
                        y3="-1.53315"
                        z3="0.96033"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <formula concise="C 8 H 13 Cl 2 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.99709999999988</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/C8H13Cl2NO2/c1-5-4-11(7(12)6(9)10)8(2,3)13-5/h5-6H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,8,7,13,12,6,1,2,5,4,3/E:(2,3)(9,10)/CRV:7.3,12.1/rA:26ClClOO1NCCCCCCC3CHHHHHHHHHHHHH/rB:;;;;s3s5;s3;s5s7;s6;s6;s7;s4s5;s1s2s12;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18969.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=000062019-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000062019</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">35 35 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 3 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000495 0.000141 0.048724 0.012835</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.098865e-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">1074.4052922396</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">388</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.521086"
                                 y3="-1.611638"
                                 z3="-1.380748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.877077"
                                 y3="-0.15772"
                                 z3="0.952349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.374535"
                                 y3="0.240016"
                                 z3="0.198499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.672152"
                                 y3="1.611063"
                                 z3="-0.10208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.049659"
                                 y3="0.053579"
                                 z3="0.142086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.170813"
                                 y3="1.069719"
                                 z3="-0.033356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.050596"
                                 y3="-1.148866"
                                 z3="-0.20627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.594545"
                                 y3="-1.318557"
                                 z3="0.293708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.158041"
                                 y3="1.642165"
                                 z3="-1.463078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.15459"
                                 y3="2.149877"
                                 z3="1.052273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.074071"
                                 y3="-2.08635"
                                 z3="0.423985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.276201"
                                 y3="0.425323"
                                 z3="0.087745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.268268"
                                 y3="-0.746268"
                                 z3="0.282543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.073573"
                                 y3="-1.226105"
                                 z3="-1.314016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.590977"
                                 y3="-1.636058"
                                 z3="1.355384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.035888"
                                 y3="-2.049704"
                                 z3="-0.315627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.011409"
                                 y3="2.33039"
                                 z3="-1.584728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.220397"
                                 y3="2.194168"
                                 z3="-1.640241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.244146"
                                 y3="0.83714"
                                 z3="-2.213318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.16317"
                                 y3="1.686056"
                                 z3="2.052514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.258695"
                                 y3="2.781635"
                                 z3="0.947279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.056898"
                                 y3="2.77627"
                                 z3="0.948906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.068959"
                                 y3="-1.980373"
                                 z3="1.522737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.086343"
                                 y3="-1.845737"
                                 z3="0.058103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.853046"
                                 y3="-3.137479"
                                 z3="0.16442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.913767"
                                 y3="-1.533147"
                                 z3="0.960333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 13 Cl 2 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.99709999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H13Cl2NO2/c1-5-4-11(7(12)6(9)10)8(2,3)13-5/h5-6H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,8,7,13,12,6,1,2,5,4,3/E:(2,3)(9,10)/CRV:7.3,12.1/rA:26ClClOO1NCCCCCCC3CHHHHHHHHHHHHH/rB:;;;;s3s5;s3;s5s7;s6;s6;s7;s4s5;s1s2s12;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.065278 0.000000 5.467152 6.309448 0.000000 3.569521 3.016970 4.283199 0.000000 3.420629 4.015025 2.333022 2.334525 0.000000 4.757653 5.287666 1.480240 2.894862 1.523255 0.000000 4.742766 6.120627 1.482487 4.635398 2.360291 2.392914 0.000000 3.549205 4.666557 2.367822 3.725216 1.484132 2.478491 1.548825 0.000000 4.912228 5.867392 2.491328 3.140585 2.515684 1.540118 3.188428 3.488510 0.000000 5.794755 5.536485 2.421728 3.100536 2.538460 1.531533 3.642590 3.594316 2.566081 0.000000 5.898152 7.233066 2.439708 6.039391 3.715620 3.713802 1.524335 2.598947 4.597173 4.693056 0.000000 2.802752 2.802148 3.657113 1.264433 1.378061 2.533336 3.692167 2.565780 3.132298 3.132594 5.034523 0.000000 1.891909 1.839374 4.747151 2.461767 2.456068 3.901907 4.365044 2.919476 4.526743 4.549296 5.509665 1.547504 0.000000 4.611288 6.456632 2.127861 4.852707 2.802508 2.779546 1.110673 2.186515 3.014530 4.223874 2.182124 3.989127 4.650895 0.000000 4.143905 4.723497 2.835333 4.217790 2.149416 3.096133 2.192398 1.108141 4.360279 3.839641 2.689986 3.056559 3.180880 3.080884 0.000000 2.804372 4.527545 3.313067 4.045271 2.152554 3.331446 2.209642 1.103613 4.025639 4.556218 3.127127 2.830202 2.714017 2.413971 1.808730 0.000000 6.010383 6.877624 2.771538 4.035381 3.466153 2.168559 3.742580 4.341755 1.103036 2.778578 4.967069 4.151485 5.591794 3.567325 5.137567 4.969761 0.000000 4.697576 5.389081 3.440928 2.507527 2.790692 2.179393 4.072073 4.027329 1.102393 2.850318 5.543223 2.890425 4.305429 3.903710 4.876652 4.449617 1.797043 0.000000 4.568004 6.102304 2.729688 3.682537 2.754759 2.193560 2.936464 3.369598 1.103784 3.520708 4.341749 3.437533 4.590594 2.398682 4.390783 3.659916 1.792655 1.793880 0.000000 6.019619 5.478500 2.644959 3.561875 2.748567 2.175036 3.731811 3.527667 3.515870 1.102581 4.531523 3.376432 4.563306 4.543461 3.442359 4.564511 3.790014 3.844924 4.350234 0.000000 5.696292 5.073898 3.390764 2.489892 2.852073 2.173536 4.471065 4.165516 2.813723 1.101258 5.647783 2.940563 4.390161 4.946637 4.448929 4.998641 3.112344 2.653647 3.839472 1.799976 0.000000 6.755661 6.619695 2.663942 4.045750 3.477501 2.159236 4.091597 4.397200 2.812793 1.103274 4.995524 4.168705 5.617773 4.597836 4.667203 5.382708 2.572971 3.227268 3.797427 1.790326 1.798212 0.000000 6.309896 7.203806 2.676931 6.165758 3.893498 3.915028 2.172080 2.840992 5.068479 4.576583 1.103863 5.169815 5.616679 3.099497 2.507380 3.547381 5.418250 5.962007 5.022592 4.165981 5.559268 4.896856 0.000000 6.766329 8.189331 2.701918 6.718288 4.461981 4.124144 2.167899 3.539220 4.801500 5.054551 1.102932 5.823699 6.452929 2.513543 3.734232 4.072771 4.944116 5.843864 4.520538 4.999618 6.070757 5.125927 1.788393 0.000000 5.796294 7.402321 3.411394 6.564837 4.247626 4.535365 2.176217 2.902761 5.326048 5.623982 1.105033 5.454367 5.653291 2.539036 2.964729 3.057790 5.802195 6.214025 4.903039 5.448584 6.509949 6.018446 1.797370 1.789112 0.000000 2.419847 2.397175 4.702556 3.327635 2.653727 4.156557 4.150278 2.604240 5.039001 4.794573 5.047002 2.236852 1.097383 4.600632 2.537794 2.386642 6.067228 5.021008 5.065840 4.585157 4.830849 5.859811 5.034269 6.075611 5.092138 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H13Cl2NO2</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="-2.198262"
                                 y3="-1.509297"
                                 z3="1.137921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.433873"
                                 y3="0.391718"
                                 z3="-0.924926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.828457"
                                 y3="0.186833"
                                 z3="-0.183056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.100822"
                                 y3="1.799433"
                                 z3="0.370187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.496032"
                                 y3="0.17232"
                                 z3="-0.132373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.69198"
                                 y3="1.059601"
                                 z3="0.188165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.397551"
                                 y3="-1.219407"
                                 z3="0.002889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.933622"
                                 y3="-1.196726"
                                 z3="-0.50234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.720938"
                                 y3="1.400206"
                                 z3="1.689869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.761097"
                                 y3="2.294574"
                                 z3="-0.714974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.346696"
                                 y3="-2.122079"
                                 z3="-0.776794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.797264"
                                 y3="0.63131"
                                 z3="-0.006818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.876479"
                                 y3="-0.415885"
                                 z3="-0.372121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.412558"
                                 y3="-1.470812"
                                 z3="1.084631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.907411"
                                 y3="-1.342717"
                                 z3="-1.600509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.31912"
                                 y3="-1.969406"
                                 z3="-0.009069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.624679"
                                 y3="1.993519"
                                 z3="1.908781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.828401"
                                 y3="1.987739"
                                 z3="1.960889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.743323"
                                 y3="0.48336"
                                 z3="2.304061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.735594"
                                 y3="1.993948"
                                 z3="-1.775473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.916467"
                                 y3="2.968754"
                                 z3="-0.503193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.708889"
                                 y3="2.826123"
                                 z3="-0.524295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.351704"
                                 y3="-1.845153"
                                 z3="-1.845344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.373881"
                                 y3="-2.019952"
                                 z3="-0.38831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.044726"
                                 y3="-3.180863"
                                 z3="-0.682511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.5826"
                                 y3="-1.11162"
                                 z3="-1.16826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 13 Cl 2 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.99709999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H13Cl2NO2/c1-5-4-11(7(12)6(9)10)8(2,3)13-5/h5-6H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,8,7,13,12,6,1,2,5,4,3/E:(2,3)(9,10)/CRV:7.3,12.1/rA:26ClClOO1NCCCCCCC3CHHHHHHHHHHHHH/rB:;;;;s3s5;s3;s5s7;s6;s6;s7;s4s5;s1s2s12;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9246357 0.3809343 0.3237215</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6328 NPrTT= 30691 LenC2= 5795 LenP2D= 19010.</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= 172 RedAO= T EigKep= 3.44D-03 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 167 167 168 168 168 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.83824589907</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.17810555200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.660140347077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1436.93690567942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.758800127428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.09909826332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162192583899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.11390524588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014806982554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.13832835226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024423106381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.13896910810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000640755839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.13914364923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000174541136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.13914900952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005360288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.13909580082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000053208698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.13909257891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003221910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.13909652627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003947352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.13909648868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000037589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.13909658845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.13909659233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.13909659253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1437.13909659252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-1437.13909659</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.432102774766e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.541923330916e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.598276167317e+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=113383355.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109702 IEndB=      109702 NGot=   402653184 MDV=   291858602</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858602 LenY=   291828577</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=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652748 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=113281439.</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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 8.23D-15 1.23D-09 XBig12= 1.59D+02 4.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 8.23D-15 1.23D-09 XBig12= 5.73D+01 1.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 8.23D-15 1.23D-09 XBig12= 1.84D-01 5.78D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 8.23D-15 1.23D-09 XBig12= 2.18D-04 3.00D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 8.23D-15 1.23D-09 XBig12= 4.78D-08 1.45D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 8.23D-15 1.23D-09 XBig12= 2.64D-12 1.37D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.23D-15 1.23D-09 XBig12= 6.89D-16 3.28D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 366 with 81 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 117.18 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">135.222 -9.472 120.505 1.921 -3.651 95.817</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">211.056 -32.062 215.481 -0.725 -11.407 163.581</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">PT1122.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jun  3 06:54:24 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-100.71770 -100.71516 -18.78035 -18.75203 -14.05559 -10.03129 -10.02652 -10.00956 -9.97677 -9.96301 -9.90726 -9.89229 -9.88974 -9.19620 -9.19382 -7.02239 -7.02040 -7.00847 -7.00769 -7.00591 -7.00483 -0.98125 -0.95995 -0.86257 -0.82352 -0.75627 -0.75146 -0.69349 -0.66581 -0.63544 -0.63496 -0.56785 -0.55357 -0.50241 -0.48976 -0.47451 -0.43714 -0.42531 -0.41476 -0.41214 -0.40355 -0.39015 -0.37650 -0.37290 -0.36451 -0.35308 -0.34159 -0.33658 -0.33528 -0.32717 -0.32258 -0.29746 -0.29412 -0.28333 -0.27152 -0.27017 -0.23111 -0.22440 -0.22262</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="113">-0.08927 -0.05346 0.00630 0.04242 0.04460 0.06617 0.07457 0.10206 0.10357 0.10753 0.11630 0.12238 0.12426 0.12623 0.14281 0.14678 0.15873 0.16142 0.16765 0.17997 0.18454 0.19440 0.20276 0.21149 0.21728 0.23288 0.23794 0.25698 0.26219 0.27594 0.28817 0.29282 0.30580 0.31234 0.31575 0.32914 0.34592 0.35468 0.37070 0.37901 0.39050 0.39784 0.40819 0.41927 0.42206 0.45549 0.47295 0.48697 0.49408 0.53659 0.57340 0.57915 0.58834 0.63171 0.67501 0.69343 0.69672 0.70762 0.72262 0.74159 0.79697 0.80653 0.81263 0.82828 0.84659 0.86914 0.89837 0.91217 0.92470 0.94296 0.97227 0.99262 1.00410 1.01482 1.05161 1.06924 1.07275 1.09598 1.10793 1.13135 1.14319 1.15242 1.16991 1.17596 1.19941 1.22657 1.24082 1.28605 1.32447 1.50306 1.68459 1.77039 5.86356 5.88294 5.88731 5.88947 5.90896 5.91094 8.63679 8.71586 22.36060 22.44812 22.52109 22.53001 22.58708 22.61535 22.62605 22.64092 31.50092 41.54422 41.55986 217.51140 217.59780</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl O O N C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">0.016849 0.070487 -0.285139 -0.241316 -0.215374 0.375912 -0.011793 -0.409371 -0.682579 -0.702326 -0.717495 0.376562 -0.723103 0.219953 0.236241 0.250630 0.229735 0.264915 0.215901 0.224325 0.257683 0.229914 0.227171 0.243971 0.211861 0.336386</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">Cl Cl O O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.016849 0.070487 -0.285139 -0.241316 -0.215374 0.375912 0.208160 0.077501 0.027971 0.009596 -0.034493 0.376562 -0.386717</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.31414522e+00 -1.29847039e+00 -4.72607201e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.35222097e+02 -9.47230576e+00 1.20505469e+02 1.92094748e+00 -3.65065525e+00 9.58168316e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.2240 -5.9655 0.0015 0.0016 0.0026 7.3343 38.1095 56.8885 103.4825</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">37.8727 56.8846 103.3993 115.1115 115.4299 173.9311 176.8067 196.3237 201.4119 211.4786 226.4974 264.2629 274.2798 305.9526 325.2059 345.4235 394.1760 461.3222 486.3647 505.0759 567.8083 581.1946 663.9082 685.1842 740.9072 759.1872 790.2914 857.8854 897.5058 915.0225 928.8823 949.7629 959.4021 997.1515 1069.1707 1109.9008 1128.7993 1144.2026 1171.1230 1183.4030 1208.2463 1212.1120 1232.8111 1243.6452 1302.1735 1311.0600 1358.6964 1362.8839 1375.2302 1388.8243 1395.3765 1450.1097 1459.9461 1464.1121 1471.3705 1477.2536 1480.4658 1483.8415 1610.0077 2960.2526 2976.4763 2995.0133 2999.6409 3006.9829 3061.1302 3092.9432 3099.8510 3104.7487 3107.8411 3112.5281 3116.5606 3123.8291</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">8.3541 5.9528 3.7551 4.9042 3.4070 1.3008 6.6813 2.2038 1.9178 1.6601 1.1001 3.2417 5.3876 7.2141 2.7708 3.7823 3.8543 2.6087 3.3642 3.4645 4.8403 5.9470 5.1196 6.7976 8.5583 7.2883 3.0134 3.4465 3.2504 1.9888 1.5312 2.0166 1.7565 1.3046 2.3566 2.8702 2.0724 2.1187 1.6195 1.4649 2.4411 1.3507 1.3977 2.6409 1.3853 1.2246 4.9995 1.5495 1.2677 1.2297 1.2696 1.0464 1.0518 1.0526 1.0691 1.0617 1.0645 1.0550 9.1869 1.0824 1.0643 1.0363 1.0351 1.0355 1.1019 1.0994 1.1003 1.1002 1.1001 1.1004 1.0886 1.1007</array>
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</module>
