<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000063088</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-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">#popt=(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="-0.9514"
                        y3="-0.0172"
                        z3="-2.8423"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.1224"
                        y3="2.7459"
                        z3="0.2199"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="3.1234"
                        y3="-2.7428"
                        z3="0.2505"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="4.7567"
                        y3="0.0025"
                        z3="0.3702"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="-4.2867"
                        y3="0.0134"
                        z3="2.4310"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.2438"
                        y3="-0.0001"
                        z3="0.0012"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.1983"
                        y3="-0.0009"
                        z3="-0.1162"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.9389"
                        y3="-1.2077"
                        z3="0.0643"/>
                  <atom elementType="C" id="a9" x3="0.9388" y3="1.2083" z3="0.0511"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.8386"
                        y3="-0.0074"
                        z3="-1.3577"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.9590"
                        y3="0.0055"
                        z3="1.0553"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.3291"
                        y3="1.2089"
                        z3="0.1642"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.3292"
                        y3="-1.2069"
                        z3="0.1776"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.0243"
                        y3="0.0014"
                        z3="0.2275"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.3521"
                        y3="0.0056"
                        z3="0.9858"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.2318"
                        y3="-0.0075"
                        z3="-1.4271"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.9886"
                        y3="-0.0010"
                        z3="-0.2553"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.3952"
                        y3="-2.1500"
                        z3="0.0250"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.3948"
                        y3="2.1500"
                        z3="0.0013"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.4677"
                        y3="0.0106"
                        z3="2.0268"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.7438"
                        y3="-0.0128"
                        z3="-2.3860"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.0734"
                        y3="-0.0011"
                        z3="-0.3246"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
               </bondArray>
               <formula concise="C 12 H 5 Cl 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">321.3933999999999</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/C12H5Cl5/c13-7-1-2-9(14)8(5-7)6-3-10(15)12(17)11(16)4-6/h1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,8,9,11,6,15,7,10,13,12,14,5,1,3,2,4/E:(3,4)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s1s7;s7;s2s9;s3s8;s4s12s13;s5s11;s10;s15s16;s8;s9;s11;s16;s17;/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-16616.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=000063088.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">000063088</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 11 11 12 13 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">10 12 13 14 15 7 8 9 10 11 13 18 12 19 16 15 20 14 14 17 17 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.7295 1.7305 1.7306 1.7383 1.7211 1.4469 1.3948 1.3949 1.3969 1.3968 1.3949 1.0886 1.3949 1.0887 1.3949 1.3948 1.0887 1.3948 1.3949 1.3948 1.395 1.087 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">7 7 8 6 6 10 6 6 13 6 6 12 1 1 7 7 7 15 2 2 9 3 3 8 4 4 12 5 5 11 10 10 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">8 9 9 10 11 11 13 18 18 12 19 19 7 16 16 15 20 20 9 14 14 8 14 14 12 13 13 11 17 17 17 21 21 16 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">119.9936 119.9988 120.0076 121.9362 118.3426 119.7212 119.9924 119.9268 120.0808 119.9918 119.9168 120.0914 121.8559 118.0104 120.1337 120.1408 120.1772 119.682 117.3801 122.6131 120.0067 117.4068 122.5876 120.0056 119.9954 120.0087 119.9958 120.0341 119.9592 120.0067 120.004 120.9511 119.0448 119.9935 120.806 119.2005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 6 6 18 18 6 6 19 19 1 1 7 7 7 7 20 20 2 2 9 9 3 3 8 8 5 5 11 11 10 10 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 16 16 16 16 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">10 11 10 11 13 18 13 18 12 19 12 19 1 16 1 16 15 20 15 20 3 14 3 14 2 14 2 14 17 21 17 21 5 17 5 17 4 13 4 13 4 12 4 12 16 22 16 22 15 22 15 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">-90.0135 90.0075 89.9787 -90.0004 -179.9945 0.007 0.0134 -179.9851 -179.996 -0.0185 -0.0039 179.9737 0.0877 -179.9788 -179.9335 -0.0001 179.9701 -0.0198 -0.0094 -179.9993 -179.9989 -0.0138 -0.0004 179.9847 179.9855 -0.0052 0.0079 -179.9827 179.9407 -0.0466 0.0048 -179.9826 179.9964 0.0143 -0.0137 -179.9958 0.0771 -179.9854 -179.9328 0.0048 -0.0735 179.989 179.9423 0.0047 -179.9917 0.0121 -0.0095 179.9942 0.0 179.9963 179.9877 -0.016</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">121</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 8778 NPrTT= 41983 LenC2= 7187 LenP2D= 22252.</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= 220 RedAO= T EigKep= 4.77D-04 NBF= 220</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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 4 out of a maximum of 121</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="60">0.01469 0.01920 0.01943 0.02133 0.02142 0.02145 0.02151 0.02154 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.14578 0.16000 0.16000 0.16001 0.16073 0.16186 0.22401 0.23489 0.23523 0.24062 0.24928 0.24996 0.25000 0.25000 0.25000 0.25007 0.25021 0.25102 0.27930 0.32183 0.32447 0.32632 0.33178 0.34966 0.34971 0.35016 0.35159 0.35189 0.38944 0.42302 0.42434 0.42509 0.42729 0.45979 0.46326 0.46435 0.46481 0.46483 0.46489 0.46562 0.49994</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.09167459D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00096202 0.00000086</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000051 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="111">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="111">3.43795 3.41919 3.41918 3.40314 3.43557 2.83704 2.67385 2.67386 2.67872 2.68262 2.66075 2.06625 2.66075 2.06624 2.66372 2.65937 2.06736 2.67392 2.67392 2.66184 2.66773 2.06675 2.06633 2.09890 2.09881 2.08533 2.14095 2.08638 2.05585 2.09300 2.10483 2.08534 2.09300 2.10484 2.08533 2.09138 2.06263 2.12917 2.09574 2.08340 2.10405 2.06388 2.10282 2.11648 2.06388 2.10282 2.11649 2.11057 2.11054 2.06207 2.07731 2.08070 2.12518 2.08937 2.09595 2.09787 2.07107 2.10917 2.10294 -1.57958 1.56202 1.58042 -1.56117 -3.12555 0.02203 -0.00222 -3.13782 3.12552 -0.02198 0.00219 3.13788 -0.00008 3.14148 3.14151 -0.00012 -3.14157 0.00002 0.00003 -3.14157 -3.14137 0.00078 -0.00571 3.13644 3.14148 -0.00071 0.00573 -3.13646 -3.14152 0.00008 0.00011 -3.14148 -3.14155 0.00006 0.00005 -3.14152 -0.00116 3.14024 3.14104 -0.00074 0.00108 -3.14032 -3.14108 0.00070 3.14154 -0.00006 -0.00007 3.14152 -0.00001 3.14158 3.14158 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="111">0.00018 -0.00021 -0.00021 -0.00127 0.00039 -0.00083 -0.00009 -0.00009 -0.00047 0.00019 -0.00010 -0.00009 -0.00010 -0.00009 -0.00019 -0.00026 -0.00011 -0.00027 -0.00027 -0.00033 0.00011 -0.00012 -0.00011 0.00001 0.00002 -0.00002 0.00022 -0.00010 -0.00013 -0.00008 -0.00004 0.00012 -0.00008 -0.00004 0.00012 -0.00004 -0.00031 0.00035 -0.00022 0.00020 0.00003 -0.00030 0.00012 0.00018 -0.00029 0.00012 0.00018 0.00008 0.00008 -0.00016 -0.00014 -0.00022 0.00035 -0.00020 0.00016 0.00005 -0.00015 0.00008 0.00007 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="111">0.00218 0.00161 0.00161 0.00009 0.00249 -0.00034 -0.00015 -0.00015 -0.00053 0.00027 -0.00032 -0.00020 -0.00032 -0.00020 -0.00049 -0.00056 -0.00024 -0.00042 -0.00042 -0.00055 0.00030 -0.00019 -0.00025 -0.00017 -0.00016 0.00032 0.00034 0.00019 -0.00053 -0.00052 0.00026 0.00026 -0.00052 0.00026 0.00026 -0.00066 -0.00058 0.00124 -0.00081 0.00043 0.00038 -0.00044 -0.00029 0.00073 -0.00045 -0.00028 0.00073 0.00037 0.00037 -0.00074 -0.00073 -0.00073 0.00146 -0.00063 0.00001 0.00062 -0.00073 0.00011 0.00063 -0.00021 -0.00023 0.00032 0.00030 0.00047 0.00072 -0.00006 0.00020 -0.00047 -0.00073 0.00006 -0.00020 -0.00001 -0.00005 0.00001 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00006 -0.00027 -0.00019 0.00001 -0.00007 0.00027 0.00020 -0.00001 -0.00001 0.00003 0.00003 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00006 0.00006 0.00002 0.00001 -0.00005 -0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="111">-0.00038 -0.00137 -0.00137 -0.00409 0.00013 -0.00184 0.00002 0.00002 -0.00065 0.00035 0.00003 -0.00011 0.00003 -0.00011 -0.00005 -0.00016 -0.00014 -0.00026 -0.00026 -0.00030 0.00012 -0.00018 -0.00011 0.00013 0.00016 -0.00026 0.00079 -0.00051 -0.00028 0.00001 -0.00048 0.00047 0.00001 -0.00049 0.00048 0.00014 -0.00097 0.00083 -0.00050 0.00073 -0.00024 -0.00092 0.00061 0.00031 -0.00091 0.00060 0.00031 0.00018 0.00019 -0.00038 -0.00019 -0.00052 0.00071 -0.00053 0.00079 -0.00026 -0.00024 0.00031 -0.00007 0.00108 0.00111 -0.00055 -0.00051 -0.00131 -0.00170 0.00031 -0.00008 0.00131 0.00167 -0.00030 0.00005 0.00000 0.00013 -0.00003 0.00010 -0.00006 -0.00004 -0.00003 -0.00001 0.00008 -0.00010 0.00046 0.00028 -0.00013 0.00008 -0.00047 -0.00027 0.00003 0.00003 -0.00009 -0.00009 0.00003 -0.00005 0.00001 -0.00006 0.00043 0.00034 0.00022 0.00013 -0.00039 -0.00030 -0.00021 -0.00012 -0.00003 -0.00001 0.00005 0.00007 0.00002 0.00001 0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="111">0.00180 0.00024 0.00024 -0.00400 0.00262 -0.00218 -0.00013 -0.00013 -0.00118 0.00062 -0.00028 -0.00031 -0.00028 -0.00031 -0.00054 -0.00072 -0.00038 -0.00068 -0.00068 -0.00085 0.00041 -0.00037 -0.00037 -0.00004 0.00000 0.00006 0.00113 -0.00032 -0.00081 -0.00051 -0.00021 0.00073 -0.00051 -0.00022 0.00074 -0.00052 -0.00155 0.00207 -0.00131 0.00116 0.00014 -0.00136 0.00032 0.00104 -0.00136 0.00032 0.00104 0.00056 0.00056 -0.00112 -0.00092 -0.00125 0.00218 -0.00116 0.00080 0.00036 -0.00097 0.00041 0.00056 0.00087 0.00088 -0.00023 -0.00022 -0.00084 -0.00097 0.00025 0.00012 0.00085 0.00094 -0.00024 -0.00015 0.00000 0.00008 -0.00002 0.00007 -0.00003 -0.00002 -0.00002 -0.00001 0.00006 -0.00004 0.00020 0.00009 -0.00011 0.00002 -0.00020 -0.00007 0.00002 0.00002 -0.00007 -0.00006 0.00003 -0.00003 0.00001 -0.00004 0.00040 0.00032 0.00027 0.00019 -0.00037 -0.00029 -0.00026 -0.00018 -0.00002 -0.00002 0.00003 0.00004 0.00002 0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="111">3.43974 3.41943 3.41942 3.39913 3.43819 2.83486 2.67372 2.67373 2.67754 2.68324 2.66047 2.06594 2.66046 2.06594 2.66318 2.65865 2.06698 2.67325 2.67324 2.66099 2.66814 2.06638 2.06596 2.09886 2.09881 2.08539 2.14208 2.08606 2.05505 2.09248 2.10462 2.08607 2.09249 2.10462 2.08606 2.09087 2.06108 2.13124 2.09443 2.08456 2.10419 2.06252 2.10314 2.11752 2.06252 2.10314 2.11753 2.11113 2.11111 2.06095 2.07639 2.07944 2.12735 2.08820 2.09675 2.09823 2.07010 2.10959 2.10350 -1.57871 1.56290 1.58019 -1.56139 -3.12639 0.02106 -0.00197 -3.13770 3.12637 -0.02104 0.00195 3.13773 -0.00008 3.14156 3.14149 -0.00005 3.14158 0.00000 0.00001 -3.14158 -3.14131 0.00073 -0.00551 3.13653 3.14137 -0.00069 0.00553 -3.13653 -3.14150 0.00010 0.00004 -3.14154 -3.14152 0.00004 0.00007 -3.14156 -0.00076 3.14057 3.14132 -0.00054 0.00072 -3.14061 -3.14134 0.00052 3.14151 -0.00007 -0.00004 3.14155 0.00001 -3.14159 3.14159 -0.00001</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">0.001265 0.000197 0.003558 0.000962</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">-7.940837e-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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 11 11 12 13 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">10 12 13 14 15 7 8 9 10 11 13 18 12 19 16 15 20 14 14 17 17 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.8193 1.8094 1.8094 1.8009 1.818 1.5013 1.4149 1.4149 1.4175 1.4196 1.408 1.0934 1.408 1.0934 1.4096 1.4073 1.094 1.415 1.415 1.4086 1.4117 1.0937 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0013|-DE/DX =    0.0004|-DE/DX =   -0.0008|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0005|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">7 7 8 6 6 10 6 6 13 6 6 12 1 1 7 7 7 15 2 2 9 3 3 8 4 4 12 5 5 11 10 10 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">8 9 9 10 11 11 13 18 18 12 19 19 7 16 16 15 20 20 9 14 14 8 14 14 12 13 13 11 17 17 17 21 21 16 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">120.2579 120.2531 119.4807 122.6676 119.5407 117.7917 119.9198 120.598 119.4813 119.9201 120.5987 119.4803 119.8274 118.1802 121.9924 120.0768 119.37 120.5531 118.2518 120.4827 121.2655 118.2514 120.4826 121.266 120.927 120.9253 118.1477 119.0213 119.2151 121.7636 119.7118 120.089 120.1992 118.6636 120.8466 120.4898</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 6 6 18 18 6 6 19 19 1 1 7 7 7 7 20 20 2 2 9 9 3 3 8 8 5 5 11 11 10 10 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 16 16 16 16 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">10 11 10 11 13 18 13 18 12 19 12 19 1 16 1 16 15 20 15 20 3 14 3 14 2 14 2 14 17 21 17 21 5 17 5 17 4 13 4 13 4 12 4 12 16 22 16 22 15 22 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">-90.5033 89.4971 90.5511 -89.4485 -179.0811 1.2623 -0.1273 -179.7839 179.0792 -1.2592 0.1254 179.787 -0.0044 179.9938 179.9952 -0.0066 180.0014 0.001 0.0018 -179.9986 -179.9874 0.0445 -0.327 179.7049 179.9937 -0.0406 0.3284 -179.706 -179.9957 0.0046 0.0062 -179.9936 -179.9974 0.0035 0.003 -179.996 -0.0665 179.9228 179.9686 -0.0421 0.0621 -179.9272 -179.9705 0.0402 179.9969 -0.0034 -0.0041 179.9957 -0.0007 -180.0005 179.999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-0.9514"
                                 y3="-0.0172"
                                 z3="-2.8423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.1224"
                                 y3="2.7459"
                                 z3="0.2199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="3.1234"
                                 y3="-2.7428"
                                 z3="0.2505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="4.7567"
                                 y3="0.0025"
                                 z3="0.3702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-4.2867"
                                 y3="0.0134"
                                 z3="2.4310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.2438"
                                 y3="-0.0001"
                                 z3="0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.1983"
                                 y3="-0.0009"
                                 z3="-0.1162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.9389"
                                 y3="-1.2077"
                                 z3="0.0643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="0.9388" y3="1.2083" z3="0.0511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.8386"
                                 y3="-0.0074"
                                 z3="-1.3577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.9590"
                                 y3="0.0055"
                                 z3="1.0553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.3291"
                                 y3="1.2089"
                                 z3="0.1642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.3292"
                                 y3="-1.2069"
                                 z3="0.1776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.0243"
                                 y3="0.0014"
                                 z3="0.2275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.3521"
                                 y3="0.0056"
                                 z3="0.9858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.2318"
                                 y3="-0.0075"
                                 z3="-1.4271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.9886"
                                 y3="-0.0010"
                                 z3="-0.2553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.3952"
                                 y3="-2.1500"
                                 z3="0.0250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.3948"
                                 y3="2.1500"
                                 z3="0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.4677"
                                 y3="0.0106"
                                 z3="2.0268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.7438"
                                 y3="-0.0128"
                                 z3="-2.3860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.0734"
                                 y3="-0.0011"
                                 z3="-0.3246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 5 Cl 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">321.3933999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H5Cl5/c13-7-1-2-9(14)8(5-7)6-3-10(15)12(17)11(16)4-6/h1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,8,9,11,6,15,7,10,13,12,14,5,1,3,2,4/E:(3,4)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s1s7;s7;s2s9;s3s8;s4s12s13;s5s11;s10;s15s16;s8;s9;s11;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4270209 0.1426929 0.1415452</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-9.99143 -9.98918 -9.98913 -9.98051 -9.97898 -9.94769 -9.94490 -9.93717 -9.93683 -9.93643 -9.93641 -9.93625 -9.20799 -9.20798 -9.20643 -9.20484 -9.20415 -7.03376 -7.03376 -7.03235 -7.03028 -7.02953 -7.01986 -7.01986 -7.01896 -7.01896 -7.01832 -7.01732 -7.01683 -7.01602 -7.01599 -7.01537 -0.87990 -0.86085 -0.83676 -0.83668 -0.80977 -0.79425 -0.77384 -0.73296 -0.69080 -0.68845 -0.66869 -0.60577 -0.58176 -0.57780 -0.54482 -0.49778 -0.48244 -0.47715 -0.46853 -0.44531 -0.43294 -0.41983 -0.41733 -0.41342 -0.40614 -0.38894 -0.38090 -0.36384 -0.36169 -0.34990 -0.34677 -0.34449 -0.31804 -0.30316 -0.29962 -0.29371 -0.29078 -0.28678 -0.28567 -0.27404 -0.26006 -0.23794 -0.23631 -0.22819</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="139">-0.07608 -0.06654 -0.06571 -0.05848 -0.04711 0.00083 0.01320 0.02414 0.03967 0.06867 0.07416 0.09879 0.11241 0.11983 0.13685 0.14294 0.14937 0.16302 0.17487 0.19632 0.19906 0.20574 0.23620 0.24757 0.25231 0.26109 0.27129 0.28594 0.29249 0.29606 0.30225 0.32484 0.32939 0.33263 0.33592 0.34363 0.35921 0.36109 0.37327 0.37421 0.37745 0.38620 0.38878 0.39491 0.39973 0.40397 0.42258 0.42819 0.43085 0.45574 0.47046 0.47544 0.49323 0.49860 0.51750 0.52970 0.53567 0.53854 0.56011 0.57762 0.60562 0.61614 0.61954 0.63545 0.64257 0.64783 0.66356 0.67510 0.67889 0.68616 0.69820 0.71012 0.71532 0.71732 0.72825 0.73631 0.75697 0.76484 0.82106 0.82617 0.85233 0.86545 0.87552 0.92702 0.93249 0.93425 0.94608 0.97893 0.99640 1.02582 1.04618 1.04822 1.12793 1.13816 1.14371 1.17260 1.20428 1.22114 1.28312 1.28738 1.41481 1.43039 5.82793 5.83097 5.85738 5.85828 5.86146 5.87292 5.88153 5.88530 5.88682 5.88890 5.88897 5.89403 5.90695 5.91862 5.96541 8.72191 8.82718 8.88203 8.89289 8.95481 22.20623 22.38020 22.49270 22.54077 22.54531 22.59819 22.63879 22.65545 22.66939 22.68496 22.78129 22.78691 217.62160 217.74453 217.80529 217.81443 217.88031</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           </atom>
                           <atom elementType="Cl"
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                                 x3="3.241722"
                                 y3="2.803953"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
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                           </atom>
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                                 x3="4.898213"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="Cl"
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                                 z3="2.510338">
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                                 y3="-0.000054"
                                 z3="-0.008438">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.231343"
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                           </atom>
                           <atom elementType="C"
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                                 y3="-0.007788"
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                                 x3="-2.017781"
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                              <property dictRef="g:atomicType">
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                                 x3="2.379313"
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                           </atom>
                           <atom elementType="C"
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                                 x3="3.103848"
                                 y3="0.00138"
                                 z3="0.2355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a15"
                                 x3="-3.422337"
                                 y3="0.005712"
                                 z3="0.978522">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-0.008366"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.087943"
                                 y3="-0.001536"
                                 z3="-0.262858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.446379"
                                 y3="-2.177101"
                                 z3="0.015421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.446197"
                                 y3="2.177148"
                                 z3="-0.007818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.521309"
                                 y3="0.011835"
                                 z3="2.040861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.807029"
                                 y3="-0.014087"
                                 z3="-2.422302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.180229"
                                 y3="-0.00189"
                                 z3="-0.313366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 5 Cl 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">321.3933999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H5Cl5/c13-7-1-2-9(14)8(5-7)6-3-10(15)12(17)11(16)4-6/h1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,8,9,11,6,15,7,10,13,12,14,5,1,3,2,4/E:(3,4)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s1s7;s7;s2s9;s3s8;s4s12s13;s5s11;s10;s15s16;s8;s9;s11;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 5.955035 0.000000 5.953988 5.605058 0.000000 6.719310 3.258406 3.258354 0.000000 6.423038 8.448568 8.449586 9.538704 0.000000 3.148497 4.095813 4.095799 4.649066 5.303833 0.000000 2.807942 5.291185 5.291239 6.150254 4.116604 1.501297 0.000000 3.742912 4.622621 2.769116 4.121420 6.037683 1.414941 2.529177 0.000000 3.743563 2.769126 4.622607 4.121434 6.037104 1.414945 2.529120 2.444316 0.000000 1.819282 6.081288 6.080862 7.028507 4.604027 2.561369 1.417518 3.438039 3.438329 0.000000 4.115605 6.015092 6.015699 6.949117 2.787122 2.524015 1.419580 3.388960 3.388518 2.429207 0.000000 4.702091 1.809360 4.108616 2.804377 7.273721 2.443767 3.820153 2.813608 1.408007 4.713831 4.647760 0.000000 4.701551 4.108621 1.809354 2.804353 7.274214 2.443760 3.820188 1.408008 2.813600 4.713609 4.648089 2.427624 0.000000 5.135720 2.805962 2.805955 1.800863 7.842492 2.848203 4.349401 2.460224 2.460220 5.261030 5.188532 1.414980 1.414978 0.000000 4.605020 7.265917 7.266446 8.341455 1.818026 3.818216 2.449086 4.658266 4.657928 2.786017 1.407279 5.981445 5.981714 6.568348 0.000000 2.778271 7.330498 7.330095 8.416550 4.101521 3.859645 2.472549 4.708030 4.708277 1.409581 2.826859 6.044335 6.044136 6.636379 2.425828 0.000000 4.101092 7.863970 7.864013 9.009722 2.790909 4.361481 2.860384 5.219364 5.219333 2.439746 2.459988 6.594592 6.594616 7.209038 1.408584 1.411700 0.000000 3.897753 5.716012 2.875161 4.970660 5.876216 2.184628 2.751179 1.093411 3.440763 3.485447 3.455818 3.906918 2.166418 3.443306 4.545240 4.581854 5.036924 0.000000 3.898909 2.875154 5.715995 4.970672 5.875139 2.184637 2.751095 3.440765 1.093409 3.485984 3.455038 2.166404 3.906908 3.443294 4.544619 4.582329 5.036878 4.354311 0.000000 4.983273 5.809105 5.810145 6.628814 2.918162 2.719309 2.176097 3.418104 3.417387 3.423681 1.094001 4.491207 4.491766 4.965030 2.177730 3.920845 3.448900 3.572906 3.571659 0.000000 2.892717 8.042655 8.041933 9.147745 4.968411 4.734702 3.457502 5.523018 5.523437 2.174588 3.920483 6.818090 6.817739 7.404348 3.422570 1.093679 2.177674 5.358414 5.359214 5.014480 0.000000 4.958798 8.893933 8.893950 10.102841 2.929175 5.454869 3.953825 6.287506 6.287495 3.434641 3.450194 7.671802 7.671811 8.302240 2.181563 2.180587 1.093453 6.041388 6.041377 4.350892 2.516632 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4087107 0.1349341 0.1340886</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= 204 207 207 207 207 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 8778 NPrTT= 41983 LenC2= 7110 LenP2D= 21950.</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= 220 RedAO= T EigKep= 5.68D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 204 205 205 205 205 MxSgAt= 22 MxSgA2= 22.</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">-2759.21838626542</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.23094371191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012557446494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.40545919336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174515481450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.40958063070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004121437346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.49868384625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089103215549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.50013422402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001450377769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.50061643708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000482213054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.50065006290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033625827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.50065349181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003428902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.50088268038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000229188572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.50088311051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000430133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.50088275473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000355783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.50088327460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000519870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.50088328067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.50088328140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.50088328160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.50088328154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000059</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">-2759.50088328</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">2.752060061544e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.914660877632e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.712265134739e+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=301063459.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166434 IEndB=      166434 NGot=   402653184 MDV=   106986546</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   106986546 LenY=   106937705</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=  24310 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">-1.06880315e+00 -7.30889883e-04 -1.32528242e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022980229 -0.000181591 -0.033365213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019715222 0.030498668 0.001476679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019657164 -0.030445574 0.001807206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032314163 0.000005462 0.002601087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024135121 0.000209202 0.037450646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015495089 0.000033986 -0.000741932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008665276 0.000049159 0.001007980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003312801 -0.007935088 0.000200006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003448895 0.007845705 0.000069654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019835328 0.000044521 0.016137755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003567844 0.000083144 0.010320821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019220782 -0.012288065 -0.001372389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019109849 0.012328187 -0.001514617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000312855 -0.000034673 -0.000082520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015362500 -0.000160785 -0.023792665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007925012 -0.000021571 -0.004921619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011812797 0.000011721 -0.003280914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000789874 -0.003386953 -0.000299176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000754719 0.003353098 -0.000322166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003201212 0.000013267 0.002545536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000731195 -0.000025673 -0.004948676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005103233 0.000003853 0.001024514</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037450646</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012748549</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.52104643153</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.52113249902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086067494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.52111976137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012737656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.52114150030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021738928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.52114173789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000237591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.52114196900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000231116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.52114197294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.52114197346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.52114197358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.52114197362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-2759.52114197</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.750743668706e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.830519097325e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.670960154509e+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=301063459.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166434 IEndB=      166434 NGot=   402653184 MDV=   106986546</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   106986546 LenY=   106937705</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=  24310 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                     <array dataType="xsd:string" dictRef="x:label" size="220">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="220">-100.728697 -100.726513 -100.726512 -100.723626 -100.722183 -10.003910 -10.001109 -10.001078 -9.994213 -9.992304 -9.964422 -9.961728 -9.949692 -9.949357 -9.949227 -9.948454 -9.948437 -9.207452 -9.205413 -9.205397 -9.202547 -9.201180 -7.033941 -7.031651 -7.031650 -7.028437 -7.027079 -7.019384 -7.018441 -7.017342 -7.017341 -7.016649 -7.016648 -7.014648 -7.014022 -7.013157 -7.012754 -0.864052 -0.846685 -0.815342 -0.813473 -0.797559 -0.780650 -0.766472 -0.732726 -0.694385 -0.692555 -0.674561 -0.606688 -0.579526 -0.578745 -0.548274 -0.495854 -0.477863 -0.476323 -0.464428 -0.444304 -0.429537 -0.417819 -0.415729 -0.410259 -0.398341 -0.384592 -0.383434 -0.362943 -0.358083 -0.352299 -0.336065 -0.334114 -0.315679 -0.303221 -0.297353 -0.292576 -0.289214 -0.287425 -0.285434 -0.273126 -0.265767 -0.243966 -0.242409 -0.236210 -0.083581 -0.078808 -0.078083 -0.077374 -0.068153 -0.035950 -0.029996 -0.010435 0.002370 0.055601 0.059631 0.091640 0.101842 0.114540 0.128701 0.134300 0.146532 0.160318 0.173466 0.177295 0.191949 0.194930 0.230563 0.234262 0.247126 0.254957 0.261338 0.284646 0.288485 0.288785 0.296689 0.319119 0.321047 0.325022 0.327955 0.342087 0.352746 0.354707 0.360237 0.364818 0.365412 0.370603 0.380163 0.385496 0.388234 0.394815 0.404005 0.419267 0.422309 0.447931 0.462467 0.465967 0.487204 0.493169 0.510621 0.516280 0.518364 0.526392 0.544036 0.562202 0.588527 0.592388 0.607876 0.624413 0.631477 0.634751 0.642817 0.671947 0.675755 0.684199 0.692708 0.703309 0.709534 0.713791 0.724538 0.731684 0.750584 0.763253 0.812418 0.817068 0.845168 0.854897 0.868271 0.914083 0.920064 0.920097 0.921127 0.965272 0.982888 1.009661 1.026408 1.027585 1.109772 1.134247 1.134361 1.168369 1.192207 1.197682 1.270966 1.272812 1.392761 1.412236 5.823994 5.830858 5.857604 5.858634 5.860875 5.871792 5.879492 5.885098 5.887332 5.889437 5.890927 5.896030 5.905297 5.914035 5.962634 8.679985 8.779191 8.835145 8.838181 8.920312 22.194013 22.366048 22.478422 22.520835 22.531846 22.579776 22.620172 22.630423 22.647020 22.648596 22.746649 22.754910 217.568846 217.683247 217.741616 217.748214 217.835808</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="220">137.016855 137.016840 137.016863 137.016856 137.016874 15.955515 15.954977 15.956534 15.955480 15.956382 15.953942 15.954306 15.954416 15.953891 15.955086 15.952888 15.954424 21.398492 21.398296 21.398254 21.398278 21.398118 20.478524 20.478622 20.478637 20.479086 20.478928 20.498067 20.498785 20.497858 20.497866 20.498275 20.498288 20.497553 20.497938 20.497639 20.497744 1.872530 1.815116 2.539571 2.447570 2.442765 2.717009 2.569883 1.886095 2.131463 2.100004 2.291500 1.657260 1.807590 1.596346 1.837978 1.576653 1.529862 1.365691 1.366331 1.856834 1.772809 1.603783 1.814195 2.029970 1.158924 1.137125 1.770110 1.667208 1.836342 1.728410 1.711098 1.755495 1.802830 2.252198 2.199796 2.401073 2.187569 2.352695 2.412829 2.522582 1.318438 1.797450 1.909328 1.914154 1.470735 1.884028 2.550449 1.620134 1.654811 2.560791 2.855755 2.738593 3.091270 1.888585 1.848365 1.224171 1.347914 1.144429 1.332987 1.480719 1.261980 1.104360 1.091336 2.039687 1.319140 1.065035 1.231700 1.580626 1.356584 1.294962 1.350502 1.369534 1.493937 1.427300 1.429542 2.314949 2.057974 1.450357 2.179799 2.154596 2.018900 1.541731 1.953870 2.330386 1.739425 1.877770 1.756124 1.682626 2.195275 2.181287 2.410296 2.153976 1.576427 1.644136 1.958985 2.161506 2.291689 2.456966 2.460696 3.174238 2.679677 1.891416 2.232319 2.495707 3.014615 2.744533 3.050130 3.187691 2.729049 3.105586 3.142189 2.871044 3.192832 3.203183 2.820091 2.846246 2.868765 3.109839 2.864937 2.761807 2.926015 2.659625 2.933227 2.673787 2.895772 2.803191 3.231463 2.964678 2.966236 3.026486 2.981373 3.029933 2.907841 3.368265 3.098239 3.254274 3.501426 3.771188 3.015766 3.307906 3.370025 3.796976 2.757429 2.869494 3.248304 3.150447 16.523007 16.519216 16.518019 16.516085 16.562625 16.515762 16.513398 16.533738 16.535179 16.565727 16.576577 16.570322 16.581442 16.519536 16.505515 34.808146 34.864973 34.881101 34.889630 34.924151 57.408006 57.403115 57.408648 57.406579 57.408169 57.406351 57.398417 57.397585 57.397442 57.391604 57.381010 57.387947 561.793172 561.913424 561.977843 561.988708 562.085295</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.750743668706D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT864.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  2 20:23:41 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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.021125 0.038701 0.038653 0.064417 0.006772 0.359404 0.456789 -0.381021 -0.380988 -0.418210 -0.340688 -0.085018 -0.085175 -0.109068 -0.163764 -0.185861 -0.201535 0.279910 0.279878 0.279447 0.263727 0.262504</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">7PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   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">7   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">8   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">9   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">10  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  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">12  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">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  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">15  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">16  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">17  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">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>
                        </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="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="220">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   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="220">0.74384 1.22401 0.97485 1.00987 1.09093 0.92987 1.79779 1.80231 1.78721 0.22749 0.22764 0.22846 0.86238 0.91438 0.72638 0.84919 0.96606 0.66006 0.74385 1.22400 0.97491 1.00982 1.09452 0.92346 1.79907 1.78566 1.80246 0.22731 0.22860 0.22766 0.87982 0.70680 0.91616 0.86351 0.62513 0.96606 0.74385 1.22400 0.97491 1.00982 1.09452 0.92346 1.79907 1.78568 1.80245 0.22731 0.22859 0.22766 0.87980 0.70705 0.91593 0.86347 0.62546 0.96575 0.74385 1.22399 0.97505 1.00955 1.09771 0.91410 1.78047 1.80429 1.80227 0.22903 0.22674 0.22759 0.64028 0.94858 0.91469 0.52718 0.93178 0.95554 0.74384 1.22401 0.97470 1.01020 1.09014 0.92860 1.79706 1.80251 1.78786 0.22764 0.22779 0.22838 0.85225 0.91522 0.73479 0.84424 0.97605 0.67386 1.17435 0.81391 0.75221 0.43969 0.89718 0.91619 0.78708 -0.15178 -0.20415 0.24027 1.17434 0.81385 0.75141 0.42787 0.90531 0.79479 0.90195 -0.12223 0.23602 -0.28585 1.17436 0.81397 0.75205 0.54225 0.89518 0.94675 0.77906 0.04744 0.19925 0.21730 1.17436 0.81397 0.75206 0.54224 0.89518 0.94671 0.77909 0.04744 0.19912 0.21742 1.17448 0.81382 0.74117 0.73559 0.89870 0.83288 0.80402 0.07748 0.25960 0.00384 1.17438 0.81396 0.75254 0.54328 0.90274 0.77369 0.94086 0.00117 0.22494 0.20717 1.17445 0.81393 0.74296 0.65908 0.90916 0.79778 0.83909 -0.02664 -0.11272 0.24207 1.17445 0.81393 0.74296 0.65907 0.90915 0.79791 0.83898 -0.02664 -0.11285 0.24219 1.17440 0.81392 0.73313 0.71370 0.77963 0.92272 0.85646 -0.03281 -0.09588 0.23769 1.17449 0.81399 0.74990 0.63757 0.89682 0.82643 0.81451 -0.01762 0.25036 -0.04615 1.17438 0.81407 0.75502 0.51584 0.89996 0.76729 0.94670 -0.03552 0.22689 0.12337 1.17439 0.81409 0.75459 0.53747 0.95370 0.76799 0.89219 0.15771 0.22424 -0.06257 0.50867 0.21198 0.50867 0.21197 0.50898 0.21144 0.50965 0.22518 0.50982 0.22425</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.022716 0.001216 0.001221 0.047312 -0.039137 0.335052 0.402544 -0.367616 -0.367599 -0.341582 -0.334729 -0.039159 -0.039145 -0.102958 -0.100297 -0.187993 -0.213808 0.279357 0.279359 0.279581 0.265165 0.265931</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">-1.20120770e+00 -1.07092123e-03 -1.63954899e-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">-3.0532 -0.0027 -0.4167</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0815</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-133.9781 -132.9302 -134.2343</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0379 6.4447 -0.0064</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.2639 0.7840 -0.5201 0.0379 6.4447 -0.0064</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-182.1317 -0.0851 -10.9002 -40.2664 -0.2620 -43.5853 -39.1392 -0.0266 -3.8174 0.0030</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7330.0410 -1502.6855 -1487.6243 1.5423 253.9482 0.5251 -0.6495 104.0085 0.1220 -1557.7305 -1510.3506 -521.6485 0.1667 27.0586 0.3111</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">-2759.521142</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.895E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.863E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.1962149,0.582873,-0.3866581,0.0281444,4.7914566,-0.0047233</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H5Cl5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.2012077 -0.0010709 -0.1639549</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-0.95574419"
                        y3="-0.01662212"
                        z3="-2.9101323">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000029936 -0.000000571 -0.000194235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000206874 -0.000126675 -0.000020685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000205668 0.000125853 -0.000022509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.001261802 -0.000000243 -0.000091970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000234947 0.000001611 0.000315257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000751186 0.000006176 0.000166596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000845160 -0.000007161 -0.000884268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000075921 -0.000292719 -0.000035725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000079554 0.000293218 -0.000027713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000261247 -0.000000608 0.001107806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000136463 0.000006305 0.000557876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000147563 -0.000413424 0.000014564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000144283 0.000411109 0.000008640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.001179086 0.000000767 0.000101361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000618383 -0.000007517 -0.001014073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000263222 -0.000000589 -0.000596699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000267427 0.000002820 0.000521237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000022308 0.000116409 0.000020077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000023844 -0.000116225 0.000021326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000125707 -0.000000936 -0.000064888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006537 0.000002020 0.000123944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000107828 0.000000381 -0.000005920</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.24172201"
                        y3="2.80395307"
                        z3="0.23439775"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="3.24198232"
                        y3="-2.80102569"
                        z3="0.26416431"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="4.89821311"
                        y3="0.00224859"
                        z3="0.38834558"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="-4.40145739"
                        y3="0.01465083"
                        z3="2.51033804"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.26611093"
                        y3="-0.00005384"
                        z3="-0.00843846"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.23134297"
                        y3="-0.00063189"
                        z3="-0.11579361"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.97646341"
                        y3="-1.22182866"
                        z3="0.06029563"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.97635742"
                        y3="1.22245225"
                        z3="0.04722118"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.90917791"
                        y3="-0.00778798"
                        z3="-1.36072152"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.01778075"
                        y3="0.00620823"
                        z3="1.0660164"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.3792039"
                        y3="1.21481514"
                        z3="0.16742304"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.37931317"
                        y3="-1.21277473"
                        z3="0.1803679"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.10384817"
                        y3="0.00138038"
                        z3="0.23549985"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.42233686"
                        y3="0.00571237"
                        z3="0.97852214"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.31624082"
                        y3="-0.00836553"
                        z3="-1.44494352"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.08794325"
                        y3="-0.00153596"
                        z3="-0.26285846"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.4463795"
                        y3="-2.17710111"
                        z3="0.01542068"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.44619743"
                        y3="2.1771481"
                        z3="-0.00781846"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.52130946"
                        y3="0.01183549"
                        z3="2.04086148"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.80702911"
                        y3="-0.01408711"
                        z3="-2.42230157"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.18022866"
                        y3="-0.00188984"
                        z3="-0.3133661"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">321.3933999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H5Cl5/c13-7-1-2-9(14)8(5-7)6-3-10(15)12(17)11(16)4-6/h1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,8,9,11,6,15,7,10,13,12,14,5,1,3,2,4/E:(3,4)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s1s7;s7;s2s9;s3s8;s4s12s13;s5s11;s10;s15s16;s8;s9;s11;s16;s17;/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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000063088</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-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">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H5Cl5)]</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">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-0.95574"
                        y3="-0.01662"
                        z3="-2.91013"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.24172"
                        y3="2.80395"
                        z3="0.2344"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="3.24198"
                        y3="-2.80103"
                        z3="0.26416"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="4.89821"
                        y3="0.00225"
                        z3="0.38835"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="-4.40146"
                        y3="0.01465"
                        z3="2.51034"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.26611"
                        y3="-0.00005"
                        z3="-0.00844"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.23134"
                        y3="-0.00063"
                        z3="-0.11579"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.97646"
                        y3="-1.22183"
                        z3="0.0603"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.97636"
                        y3="1.22245"
                        z3="0.04722"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.90918"
                        y3="-0.00779"
                        z3="-1.36072"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.01778"
                        y3="0.00621"
                        z3="1.06602"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.3792"
                        y3="1.21482"
                        z3="0.16742"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.37931"
                        y3="-1.21278"
                        z3="0.18037"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.10385"
                        y3="0.00138"
                        z3="0.2355"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.42234"
                        y3="0.00571"
                        z3="0.97852"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.31624"
                        y3="-0.00837"
                        z3="-1.44494"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.08794"
                        y3="-0.00154"
                        z3="-0.26286"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.44638"
                        y3="-2.1771"
                        z3="0.01542"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.4462"
                        y3="2.17715"
                        z3="-0.00782"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.52131"
                        y3="0.01184"
                        z3="2.04086"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.80703"
                        y3="-0.01409"
                        z3="-2.4223"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.18023"
                        y3="-0.00189"
                        z3="-0.31337"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
               </bondArray>
               <formula concise="C 12 H 5 Cl 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">321.3933999999999</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/C12H5Cl5/c13-7-1-2-9(14)8(5-7)6-3-10(15)12(17)11(16)4-6/h1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,8,9,11,6,15,7,10,13,12,14,5,1,3,2,4/E:(3,4)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s1s7;s7;s2s9;s3s8;s4s12s13;s5s11;s10;s15s16;s8;s9;s11;s16;s17;/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-16989.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=000063088-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">000063088</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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">0.001253 0.000389 0.006906 0.002848</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 NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.127548e-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">1649.2941529431</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">488</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">81</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">81</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-0.955744"
                                 y3="-0.016622"
                                 z3="-2.910132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.241722"
                                 y3="2.803953"
                                 z3="0.234398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="3.241982"
                                 y3="-2.801026"
                                 z3="0.264164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="4.898213"
                                 y3="0.002249"
                                 z3="0.388346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-4.401457"
                                 y3="0.014651"
                                 z3="2.510338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.266111"
                                 y3="-0.000054"
                                 z3="-0.008438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.231343"
                                 y3="-0.000632"
                                 z3="-0.115794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.976463"
                                 y3="-1.221829"
                                 z3="0.060296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.976357"
                                 y3="1.222452"
                                 z3="0.047221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.909178"
                                 y3="-0.007788"
                                 z3="-1.360722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.017781"
                                 y3="0.006208"
                                 z3="1.066016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.379204"
                                 y3="1.214815"
                                 z3="0.167423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.379313"
                                 y3="-1.212775"
                                 z3="0.180368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.103848"
                                 y3="0.00138"
                                 z3="0.2355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.422337"
                                 y3="0.005712"
                                 z3="0.978522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.316241"
                                 y3="-0.008366"
                                 z3="-1.444944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.087943"
                                 y3="-0.001536"
                                 z3="-0.262858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.446379"
                                 y3="-2.177101"
                                 z3="0.015421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.446197"
                                 y3="2.177148"
                                 z3="-0.007818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.521309"
                                 y3="0.011835"
                                 z3="2.040861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.807029"
                                 y3="-0.014087"
                                 z3="-2.422302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.180229"
                                 y3="-0.00189"
                                 z3="-0.313366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 5 Cl 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">321.3933999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H5Cl5/c13-7-1-2-9(14)8(5-7)6-3-10(15)12(17)11(16)4-6/h1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,8,9,11,6,15,7,10,13,12,14,5,1,3,2,4/E:(3,4)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s1s7;s7;s2s9;s3s8;s4s12s13;s5s11;s10;s15s16;s8;s9;s11;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 5.955034 0.000000 5.953987 5.605058 0.000000 6.719310 3.258406 3.258354 0.000000 6.423038 8.448568 8.449585 9.538704 0.000000 3.148497 4.095813 4.095798 4.649066 5.303833 0.000000 2.807941 5.291185 5.291239 6.150254 4.116604 1.501297 0.000000 3.742912 4.622622 2.769116 4.121420 6.037683 1.414941 2.529177 0.000000 3.743562 2.769126 4.622607 4.121434 6.037103 1.414945 2.529120 2.444316 0.000000 1.819282 6.081288 6.080862 7.028507 4.604027 2.561370 1.417518 3.438039 3.438329 0.000000 4.115604 6.015092 6.015699 6.949117 2.787122 2.524015 1.419580 3.388959 3.388518 2.429207 0.000000 4.702091 1.809360 4.108616 2.804377 7.273720 2.443767 3.820154 2.813608 1.408008 4.713831 4.647760 0.000000 4.701551 4.108622 1.809354 2.804353 7.274213 2.443760 3.820188 1.408008 2.813600 4.713609 4.648089 2.427625 0.000000 5.135719 2.805963 2.805955 1.800863 7.842491 2.848203 4.349401 2.460224 2.460220 5.261030 5.188532 1.414980 1.414978 0.000000 4.605020 7.265917 7.266446 8.341455 1.818025 3.818216 2.449086 4.658265 4.657927 2.786018 1.407279 5.981445 5.981714 6.568348 0.000000 2.778271 7.330498 7.330095 8.416550 4.101522 3.859646 2.472549 4.708030 4.708276 1.409581 2.826859 6.044336 6.044136 6.636379 2.425828 0.000000 4.101092 7.863970 7.864013 9.009721 2.790908 4.361481 2.860383 5.219363 5.219332 2.439746 2.459987 6.594592 6.594615 7.209038 1.408584 1.411700 0.000000 3.897753 5.716012 2.875161 4.970660 5.876215 2.184628 2.751179 1.093411 3.440763 3.485446 3.455817 3.906918 2.166418 3.443306 4.545239 4.581854 5.036923 0.000000 3.898909 2.875154 5.715995 4.970672 5.875138 2.184637 2.751095 3.440765 1.093409 3.485984 3.455038 2.166405 3.906908 3.443295 4.544618 4.582329 5.036877 4.354311 0.000000 4.983273 5.809105 5.810145 6.628813 2.918162 2.719308 2.176097 3.418103 3.417386 3.423681 1.094001 4.491206 4.491765 4.965029 2.177730 3.920845 3.448900 3.572904 3.571659 0.000000 2.892717 8.042655 8.041933 9.147745 4.968411 4.734702 3.457502 5.523018 5.523437 2.174587 3.920482 6.818090 6.817739 7.404348 3.422570 1.093679 2.177675 5.358414 5.359214 5.014480 0.000000 4.958799 8.893934 8.893950 10.102842 2.929175 5.454870 3.953826 6.287506 6.287495 3.434642 3.450194 7.671803 7.671811 8.302240 2.181563 2.180588 1.093453 6.041387 6.041377 4.350893 2.516632 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H5Cl5</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="1.201728"
                                 y3="-0.039467"
                                 z3="2.985726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.877447"
                                 y3="2.806656"
                                 z3="-0.288774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-2.877954"
                                 y3="-2.797944"
                                 z3="-0.36046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-4.527879"
                                 y3="0.007026"
                                 z3="-0.524056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="4.843075"
                                 y3="0.03052"
                                 z3="-2.304937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.086645"
                                 y3="-0.000607"
                                 z3="0.04156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.57918"
                                 y3="-0.002752"
                                 z3="0.203511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.621014"
                                 y3="-1.221472"
                                 z3="-0.062202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.620804"
                                 y3="1.222643"
                                 z3="-0.030847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.211104"
                                 y3="-0.019551"
                                 z3="1.472269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.408248"
                                 y3="0.01251"
                                 z3="-0.948713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.018328"
                                 y3="1.216621"
                                 z3="-0.202242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.018542"
                                 y3="-1.210804"
                                 z3="-0.233343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.740292"
                                 y3="0.004099"
                                 z3="-0.305808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.808673"
                                 y3="0.010643"
                                 z3="-0.810001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.614153"
                                 y3="-0.021477"
                                 z3="1.607802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.428505"
                                 y3="-0.006215"
                                 z3="0.454765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.09315"
                                 y3="-2.177323"
                                 z3="-0.005151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.09278"
                                 y3="2.17663"
                                 z3="0.050653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.947704"
                                 y3="0.025671"
                                 z3="-1.940965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.068925"
                                 y3="-0.034747"
                                 z3="2.602358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.518218"
                                 y3="-0.007504"
                                 z3="0.545116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 5 Cl 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">321.3933999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H5Cl5/c13-7-1-2-9(14)8(5-7)6-3-10(15)12(17)11(16)4-6/h1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,8,9,11,6,15,7,10,13,12,14,5,1,3,2,4/E:(3,4)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s1s7;s7;s2s9;s3s8;s4s12s13;s5s11;s10;s15s16;s8;s9;s11;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4087107 0.1349341 0.1340886</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= 8778 NPrTT= 41983 LenC2= 7110 LenP2D= 21950.</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= 220 RedAO= T EigKep= 5.68D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 204 204 205 205 207 MxSgAt= 22 MxSgA2= 22.</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">-2759.28136836987</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.28702143532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005653065453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.43099919562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143977760295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.42981940486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001179790755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.51837422213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088554817265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.52034135639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001967134262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.52089272173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000551365340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.52092374085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031019120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.52093001690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006276046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.52114952863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000219511739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.52114985477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000326132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.52114959503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000259739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.52115004072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000445692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.52115005459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.52115005532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.52115005554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.52115005555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.52115005549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000054</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">-2759.52115006</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.750743781287e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.830519575178e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.670960490892e+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=301063811.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166786 IEndB=      166786 NGot=   402653184 MDV=   106986194</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   106986194 LenY=   106937353</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=  24310 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 402652740 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=300904016.</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= 24310 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 1.63D-14 1.45D-09 XBig12= 4.51D+02 8.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 1.63D-14 1.45D-09 XBig12= 6.53D+01 1.18D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 1.63D-14 1.45D-09 XBig12= 6.39D-01 1.31D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 1.63D-14 1.45D-09 XBig12= 1.91D-03 5.53D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 1.63D-14 1.45D-09 XBig12= 9.91D-07 1.32D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 1.63D-14 1.45D-09 XBig12= 2.28D-10 1.57D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.63D-14 1.45D-09 XBig12= 4.38D-14 2.20D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 1.63D-14 1.45D-09 XBig12= 1.64D-16 1.79D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 355 with 69 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 177.85 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">248.458 0.121 144.327 -9.042 0.012 140.756</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">424.777 0.253 274.381 -18.773 0.028 266.075</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">PT1314S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  2 20:29:22 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-100.72869 -100.72651 -100.72651 -100.72362 -100.72218 -10.00391 -10.00111 -10.00108 -9.99421 -9.99230 -9.96442 -9.96172 -9.94969 -9.94936 -9.94922 -9.94845 -9.94844 -9.20745 -9.20541 -9.20540 -9.20254 -9.20117 -7.03394 -7.03165 -7.03165 -7.02843 -7.02707 -7.01938 -7.01844 -7.01734 -7.01734 -7.01665 -7.01665 -7.01464 -7.01402 -7.01315 -7.01275 -0.86405 -0.84668 -0.81534 -0.81347 -0.79756 -0.78065 -0.76647 -0.73273 -0.69438 -0.69255 -0.67456 -0.60669 -0.57953 -0.57874 -0.54827 -0.49585 -0.47786 -0.47632 -0.46443 -0.44430 -0.42954 -0.41782 -0.41573 -0.41026 -0.39834 -0.38459 -0.38343 -0.36294 -0.35808 -0.35230 -0.33606 -0.33411 -0.31568 -0.30322 -0.29735 -0.29258 -0.28921 -0.28742 -0.28543 -0.27312 -0.26577 -0.24397 -0.24241 -0.23621</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="139">-0.08358 -0.07881 -0.07808 -0.07737 -0.06815 -0.03595 -0.02999 -0.01043 0.00237 0.05560 0.05963 0.09164 0.10185 0.11454 0.12870 0.13430 0.14654 0.16033 0.17346 0.17730 0.19195 0.19494 0.23056 0.23426 0.24710 0.25497 0.26134 0.28465 0.28849 0.28879 0.29669 0.31912 0.32105 0.32502 0.32796 0.34209 0.35275 0.35471 0.36024 0.36482 0.36540 0.37060 0.38020 0.38550 0.38823 0.39482 0.40400 0.41927 0.42231 0.44793 0.46246 0.46597 0.48721 0.49318 0.51062 0.51628 0.51836 0.52640 0.54406 0.56221 0.58853 0.59239 0.60788 0.62442 0.63148 0.63476 0.64282 0.67196 0.67576 0.68420 0.69271 0.70331 0.70954 0.71380 0.72454 0.73168 0.75061 0.76325 0.81244 0.81708 0.84518 0.85490 0.86828 0.91409 0.92007 0.92010 0.92112 0.96527 0.98289 1.00967 1.02643 1.02758 1.10978 1.13424 1.13436 1.16835 1.19219 1.19766 1.27098 1.27281 1.39276 1.41224 5.82399 5.83085 5.85760 5.85863 5.86087 5.87178 5.87949 5.88509 5.88733 5.88944 5.89092 5.89602 5.90530 5.91404 5.96263 8.67999 8.77920 8.83515 8.83818 8.92031 22.19401 22.36605 22.47842 22.52084 22.53185 22.57978 22.62017 22.63042 22.64702 22.64860 22.74665 22.75491 217.56885 217.68325 217.74162 217.74821 217.83581</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.022669 0.001220 0.001225 0.047303 -0.039117 0.335185 0.402674 -0.367648 -0.367605 -0.341735 -0.334802 -0.039173 -0.039159 -0.102985 -0.100327 -0.187961 -0.213825 0.279356 0.279357 0.279587 0.265165 0.265935</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Cl Cl Cl Cl Cl C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.022669 0.001220 0.001225 0.047303 -0.039117 0.335185 0.402674 -0.088293 -0.088249 -0.341735 -0.055215 -0.039173 -0.039159 -0.102985 -0.100327 0.077204 0.052110</array>
                     </list>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.19445674e+00 -2.91201342e-03 2.07713454e-01</array>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.48458134e+02 1.21375078e-01 1.44326737e+02 -9.04174251e+00 1.18143300e-02 1.40755807e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
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                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                               dictRef="cc:irrep"
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
