<?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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000053038</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-May-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="0.1340"
                        y3="2.7115"
                        z3="-0.1207"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.1354"
                        y3="-2.7122"
                        z3="-0.1212"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-1.1397"
                        y3="-0.0036"
                        z3="2.6012"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="3.2827"
                        y3="-2.7182"
                        z3="-0.0856"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="3.2805"
                        y3="2.7199"
                        z3="-0.0810"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="4.8534"
                        y3="0.0012"
                        z3="-0.0658"/>
                  <atom elementType="Cl"
                        id="a7"
                        x3="-5.6438"
                        y3="0.0005"
                        z3="-0.3318"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.3133"
                        y3="-0.0005"
                        z3="-0.1200"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1374"
                        y3="-0.0001"
                        z3="-0.1359"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.0172"
                        y3="1.2077"
                        z3="-0.1107"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.0180"
                        y3="-1.2081"
                        z3="-0.1121"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.8863"
                        y3="-0.0016"
                        z3="1.0408"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.7820"
                        y3="0.0015"
                        z3="-1.3729"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.4128"
                        y3="-1.2077"
                        z3="-0.0952"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.4119"
                        y3="1.2082"
                        z3="-0.0938"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.1098"
                        y3="0.0004"
                        z3="-0.0862"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.2798"
                        y3="-0.0011"
                        z3="0.9806"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.1756"
                        y3="0.0017"
                        z3="-1.4332"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.9245"
                        y3="0.0005"
                        z3="-0.2564"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.2156"
                        y3="0.0025"
                        z3="-2.3015"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.8664"
                        y3="-0.0022"
                        z3="1.8969"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.6644"
                        y3="0.0029"
                        z3="-2.4041"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
               </bondArray>
               <formula concise="C 12 H 3 Cl 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">392.2993999999999</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/C12H3Cl7/c13-4-1-2-5(6(14)3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,17,19,9,12,8,10,11,15,14,16,7,3,1,2,5,4,6/E:(8,9)(10,11)(15,16)(17,18)/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:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s3s9;s9;s4s11;s5s10;s6s14s15;s12;s13;s7s17s18;s13;s17;s18;/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-23651.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=000053038.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000053038</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 35 35 12 12 12 12 12 12 12 12 12 12 12 12 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 7 8 8 8 9 9 10 11 12 13 13 14 15 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">10 11 12 14 15 16 19 9 10 11 12 13 15 14 17 18 20 16 16 19 21 19 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.744 1.744 1.7298 1.7431 1.7435 1.7437 1.721 1.4508 1.3983 1.3982 1.3948 1.3949 1.3948 1.3949 1.3948 1.3949 1.0877 1.3948 1.395 1.3949 1.088 1.3949 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">9 9 10 8 8 12 1 1 8 2 2 8 3 3 9 9 9 18 4 4 11 5 5 10 6 6 14 12 12 19 13 13 19 7 7 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">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 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">10 11 11 12 13 13 8 15 15 8 14 14 9 17 17 18 20 20 11 16 16 10 16 16 14 15 15 19 21 21 19 22 22 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">120.2115 120.2832 119.5052 121.8464 118.1519 120.0017 119.3448 120.4073 120.2479 119.327 120.4219 120.251 121.9561 118.0433 120.0006 120.0016 121.0949 118.9035 119.9228 120.0764 120.0008 119.9041 120.0944 120.0014 120.0107 119.9957 119.9937 120.0013 120.153 119.8457 119.9945 119.2006 120.8049 120.0387 119.961 120.0003</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">10 10 11 11 9 9 11 11 9 9 10 10 8 8 13 13 8 8 12 12 1 1 8 8 2 2 8 8 3 3 9 9 9 9 20 20 4 4 11 11 5 5 10 10 12 12 21 21 13 13 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">12 13 12 13 1 15 1 15 2 14 2 14 3 17 3 17 18 20 18 20 5 16 5 16 4 16 4 16 19 21 19 21 19 22 19 22 6 15 6 15 6 14 6 14 7 18 7 18 7 17 7 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">-90.0072 90.0091 89.9093 -90.0745 -0.0864 179.9233 179.9965 0.0062 -0.0133 -179.9233 179.9037 -0.0062 0.0172 179.9976 -179.9993 -0.019 179.9888 -0.0046 0.0047 -179.9887 0.0595 -179.9861 -179.9503 0.0041 0.0964 -179.913 -179.9946 -0.004 -179.9999 -0.0148 0.019 -179.9959 0.0095 -179.9967 -179.9969 -0.0032 0.0182 -179.9951 -179.9724 0.0143 -0.0733 179.94 179.9724 -0.0143 179.9762 -0.0047 -0.0089 -179.9899 -179.9905 -0.0095 0.0158 179.9968</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= 11026 NPrTT= 51761 LenC2= 8681 LenP2D= 25887.</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= 252 RedAO= T EigKep= 1.78D-04 NBF= 252</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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">0.01417 0.01892 0.01920 0.02118 0.02133 0.02138 0.02147 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.14930 0.16000 0.16022 0.16211 0.22404 0.24599 0.24803 0.24998 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25008 0.25049 0.25266 0.27345 0.31078 0.31108 0.31144 0.31244 0.31924 0.33027 0.35062 0.35087 0.35184 0.38335 0.42300 0.42578 0.42592 0.42621 0.46023 0.46300 0.46417 0.46481 0.46485 0.46485 0.46570 0.50494</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.27573466D-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">0.00123604 0.00000094</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000066 0.00000028</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">3.40962 3.40963 3.43250 3.39828 3.39828 3.39646 3.43109 2.83112 2.67758 2.67756 2.67440 2.67887 2.67160 2.67160 2.66092 2.66503 2.06886 2.67427 2.67423 2.66062 2.06489 2.66245 2.06574 2.11476 2.11474 2.05363 2.13077 2.09826 2.05416 2.07077 2.08862 2.12378 2.07078 2.08859 2.12380 2.08897 2.05941 2.13481 2.12143 2.07656 2.08519 2.10257 2.09464 2.08598 2.10263 2.09455 2.08600 2.09504 2.09497 2.09318 2.05906 2.10830 2.11582 2.06909 2.10890 2.10520 2.07124 2.08413 2.12781 -1.57660 1.56497 1.57594 -1.56567 0.01473 -3.13252 -3.13745 -0.00151 -0.01470 3.13262 3.13747 0.00161 0.00004 -3.14158 -3.14153 0.00003 3.14159 0.00000 -0.00002 3.14158 -0.00529 3.13673 -3.14117 0.00085 0.00522 -3.13685 3.14103 -0.00105 3.14154 -0.00004 -0.00002 3.14158 0.00001 -3.14159 -3.14159 0.00000 0.00058 3.14144 -3.14053 0.00033 -0.00054 -3.14140 3.14063 -0.00023 3.14159 0.00001 -0.00001 -3.14159 -3.14158 -0.00001 0.00001 3.14159</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="111">-0.00024 -0.00025 0.00028 -0.00065 -0.00065 -0.00053 0.00051 -0.00082 0.00003 0.00004 -0.00037 -0.00001 -0.00035 -0.00034 -0.00006 0.00005 -0.00008 -0.00002 0.00000 -0.00010 -0.00014 -0.00039 -0.00007 0.00006 0.00006 -0.00012 0.00012 -0.00014 0.00002 0.00001 -0.00009 0.00008 0.00000 -0.00008 0.00008 0.00001 -0.00022 0.00021 -0.00014 0.00015 -0.00001 -0.00010 0.00011 -0.00001 -0.00012 0.00014 -0.00002 -0.00001 0.00002 -0.00001 -0.00033 0.00021 0.00011 -0.00004 0.00000 0.00004 -0.00008 -0.00019 0.00028 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -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">0.00090 0.00090 0.00188 0.00032 0.00031 0.00041 0.00211 -0.00063 -0.00026 -0.00025 -0.00033 -0.00006 -0.00038 -0.00039 -0.00021 0.00005 -0.00002 -0.00028 -0.00029 -0.00023 -0.00032 -0.00046 -0.00023 0.00024 0.00023 -0.00048 0.00005 0.00019 -0.00024 -0.00035 0.00000 0.00036 -0.00034 -0.00001 0.00035 -0.00049 -0.00040 0.00090 -0.00008 -0.00018 0.00025 0.00018 -0.00007 -0.00012 0.00020 -0.00008 -0.00012 0.00001 -0.00001 0.00000 -0.00126 0.00063 0.00063 -0.00043 0.00043 0.00001 -0.00057 -0.00055 0.00112 -0.00009 -0.00009 0.00010 0.00011 0.00003 0.00017 -0.00016 -0.00002 -0.00006 -0.00012 0.00013 0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00010 -0.00011 -0.00003 -0.00002 -0.00012 0.00004 -0.00006 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00009 0.00008 0.00001 0.00005 0.00012 -0.00004 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="111">-0.00117 -0.00118 0.00006 -0.00222 -0.00221 -0.00189 0.00068 -0.00170 0.00033 0.00034 -0.00055 0.00011 -0.00048 -0.00046 0.00004 0.00014 -0.00019 0.00022 0.00029 -0.00003 -0.00019 -0.00054 -0.00004 0.00014 0.00015 -0.00028 0.00047 -0.00066 0.00019 0.00026 -0.00045 0.00019 0.00022 -0.00039 0.00017 0.00024 -0.00072 0.00047 -0.00051 0.00088 -0.00037 -0.00053 0.00053 0.00000 -0.00065 0.00067 -0.00003 -0.00006 0.00010 -0.00004 -0.00081 0.00073 0.00008 0.00007 -0.00028 0.00020 -0.00007 -0.00052 0.00059 0.00067 0.00069 -0.00063 -0.00061 -0.00100 -0.00165 0.00026 -0.00039 0.00112 0.00150 -0.00014 0.00024 0.00000 0.00004 -0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00028 -0.00039 0.00093 0.00026 -0.00037 0.00041 -0.00076 0.00003 0.00004 0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00062 -0.00077 -0.00016 -0.00004 -0.00064 0.00062 0.00002 0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00004 -0.00002 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="111">-0.00027 -0.00028 0.00195 -0.00191 -0.00190 -0.00148 0.00278 -0.00233 0.00007 0.00009 -0.00089 0.00005 -0.00086 -0.00085 -0.00017 0.00018 -0.00021 -0.00006 0.00000 -0.00026 -0.00051 -0.00099 -0.00027 0.00038 0.00039 -0.00075 0.00052 -0.00046 -0.00006 -0.00009 -0.00045 0.00054 -0.00012 -0.00040 0.00052 -0.00025 -0.00112 0.00137 -0.00059 0.00070 -0.00011 -0.00034 0.00047 -0.00012 -0.00045 0.00059 -0.00014 -0.00004 0.00009 -0.00004 -0.00207 0.00136 0.00071 -0.00036 0.00015 0.00021 -0.00064 -0.00107 0.00171 0.00057 0.00060 -0.00053 -0.00050 -0.00097 -0.00148 0.00010 -0.00041 0.00106 0.00138 -0.00001 0.00031 0.00000 0.00003 -0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00030 -0.00028 0.00082 0.00023 -0.00039 0.00029 -0.00072 -0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00053 -0.00069 -0.00016 0.00001 -0.00052 0.00059 0.00006 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="111">3.40935 3.40935 3.43445 3.39637 3.39637 3.39498 3.43387 2.82879 2.67765 2.67765 2.67351 2.67891 2.67074 2.67075 2.66075 2.66521 2.06866 2.67422 2.67423 2.66036 2.06438 2.66146 2.06547 2.11514 2.11513 2.05287 2.13129 2.09779 2.05411 2.07068 2.08817 2.12432 2.07066 2.08819 2.12432 2.08872 2.05829 2.13618 2.12084 2.07726 2.08508 2.10223 2.09510 2.08585 2.10219 2.09514 2.08585 2.09499 2.09505 2.09314 2.05699 2.10966 2.11654 2.06873 2.10905 2.10541 2.07060 2.08306 2.12953 -1.57603 1.56557 1.57542 -1.56617 0.01376 -3.13400 -3.13735 -0.00193 -0.01365 3.13400 3.13746 0.00192 0.00004 -3.14155 -3.14156 0.00003 3.14157 -0.00002 -0.00002 3.14158 -0.00499 3.13645 -3.14035 0.00108 0.00483 -3.13656 3.14031 -0.00108 3.14157 -0.00002 -0.00002 3.14157 -0.00001 3.14159 3.14158 -0.00001 0.00058 -3.14122 -3.14122 0.00017 -0.00053 3.14127 3.14121 -0.00017 -3.14158 -0.00001 0.00001 3.14159 -3.14159 0.00002 0.00000 -3.14157</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">0.000820 0.000175 0.005007 0.001236</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">-6.063325e-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 7 8 8 8 9 9 10 11 12 13 13 14 15 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">10 11 12 14 15 16 19 9 10 11 12 13 15 14 17 18 20 16 16 19 21 19 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.8043 1.8043 1.8164 1.7983 1.7983 1.7973 1.8157 1.4982 1.4169 1.4169 1.4152 1.4176 1.4137 1.4137 1.4081 1.4103 1.0948 1.4152 1.4151 1.4079 1.0927 1.4089 1.0931</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0007|-DE/DX =   -0.0006|-DE/DX =   -0.0005|-DE/DX =    0.0005|-DE/DX =   -0.0008|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0004|-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">9 9 10 8 8 12 1 1 8 2 2 8 3 3 9 9 9 18 4 4 11 5 5 10 6 6 14 12 12 19 13 13 19 7 7 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">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 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">10 11 11 12 13 13 8 15 15 8 14 14 9 17 17 18 20 20 11 16 16 10 16 16 14 15 15 19 21 21 19 22 22 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">121.1671 121.1658 117.6642 122.084 120.2212 117.6948 118.6462 119.6692 121.6838 118.6471 119.6672 121.6849 119.6891 117.9953 122.3155 121.5492 118.9781 119.4727 120.4684 120.0139 119.5177 120.472 120.0091 119.5189 120.0368 120.0328 119.9304 117.9756 120.7966 121.2278 118.5501 120.8309 120.619 118.6733 119.412 121.9148</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0003</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">10 10 11 11 9 9 11 11 9 9 10 10 8 8 13 13 8 8 12 12 1 1 8 8 2 2 8 8 3 3 9 9 9 9 20 20 4 4 11 11 5 5 10 10 12 12 21 21 13 13 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">12 13 12 13 1 15 1 15 2 14 2 14 3 17 3 17 18 20 18 20 5 16 5 16 4 16 4 16 19 21 19 21 19 22 19 22 6 15 6 15 6 14 6 14 7 18 7 18 7 17 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">-90.3328 89.6662 90.2949 -89.7061 0.8437 -179.4803 -179.7627 -0.0867 -0.8424 179.486 179.764 0.0924 0.0023 -179.9994 -179.9967 0.0016 179.9998 0.0002 -0.0011 179.9992 -0.3031 179.7214 -179.9759 0.0487 0.2993 -179.7283 179.9676 -0.06 179.9969 -0.0024 -0.0014 179.9993 0.0005 180.0002 180.0002 -0.0001 0.0335 -180.0087 -179.939 0.0187 -0.031 180.0112 179.9446 -0.0132 -180.0001 0.0007 -0.0007 180.0001 -179.9995 -0.0003 0.0008</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="0.1340"
                                 y3="2.7115"
                                 z3="-0.1207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.1354"
                                 y3="-2.7122"
                                 z3="-0.1212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-1.1397"
                                 y3="-0.0036"
                                 z3="2.6012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="3.2827"
                                 y3="-2.7182"
                                 z3="-0.0856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="3.2805"
                                 y3="2.7199"
                                 z3="-0.0810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="4.8534"
                                 y3="0.0012"
                                 z3="-0.0658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a7"
                                 x3="-5.6438"
                                 y3="0.0005"
                                 z3="-0.3318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.3133"
                                 y3="-0.0005"
                                 z3="-0.1200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.1374"
                                 y3="-0.0001"
                                 z3="-0.1359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.0172"
                                 y3="1.2077"
                                 z3="-0.1107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.0180"
                                 y3="-1.2081"
                                 z3="-0.1121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.8863"
                                 y3="-0.0016"
                                 z3="1.0408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.7820"
                                 y3="0.0015"
                                 z3="-1.3729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.4128"
                                 y3="-1.2077"
                                 z3="-0.0952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.4119"
                                 y3="1.2082"
                                 z3="-0.0938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.1098"
                                 y3="0.0004"
                                 z3="-0.0862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.2798"
                                 y3="-0.0011"
                                 z3="0.9806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.1756"
                                 y3="0.0017"
                                 z3="-1.4332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.9245"
                                 y3="0.0005"
                                 z3="-0.2564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.2156"
                                 y3="0.0025"
                                 z3="-2.3015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.8664"
                                 y3="-0.0022"
                                 z3="1.8969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.6644"
                                 y3="0.0029"
                                 z3="-2.4041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 3 Cl 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">392.2993999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H3Cl7/c13-4-1-2-5(6(14)3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,17,19,9,12,8,10,11,15,14,16,7,3,1,2,5,4,6/E:(8,9)(10,11)(15,16)(17,18)/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:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s3s9;s9;s4s11;s5s10;s6s14s15;s12;s13;s7s17s18;s13;s17;s18;/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">0.3540700 0.1302618 0.1085613</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="92">-100.72812 -100.72475 -10.00711 -10.00392 -10.00389 -10.00213 -10.00211 -9.98620 -9.98296 -9.96542 -9.94911 -9.93829 -9.93760 -9.93332 -9.21805 -9.21688 -9.21687 -9.21632 -9.21628 -9.20886 -9.20579 -7.04425 -7.04284 -7.04284 -7.04244 -7.04240 -7.03436 -7.03123 -7.02992 -7.02884 -7.02884 -7.02879 -7.02819 -7.02815 -7.02772 -7.02772 -7.02710 -7.02706 -7.02078 -7.02005 -7.01767 -7.01698 -0.90281 -0.86635 -0.86179 -0.84875 -0.83432 -0.81723 -0.80621 -0.78668 -0.77636 -0.73013 -0.70166 -0.68317 -0.67317 -0.60228 -0.58783 -0.57941 -0.55549 -0.51704 -0.50573 -0.47854 -0.47188 -0.44968 -0.43995 -0.43405 -0.42748 -0.42379 -0.41459 -0.40343 -0.40325 -0.38574 -0.37280 -0.36398 -0.35956 -0.34852 -0.34359 -0.32225 -0.31642 -0.31451 -0.31334 -0.30619 -0.29690 -0.29476 -0.29073 -0.28743 -0.28646 -0.27271 -0.24826 -0.24491 -0.23795 -0.23504</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.08164 -0.08017 -0.07984 -0.06796 -0.06514 -0.02398 -0.01548 -0.00335 0.02426 0.02897 0.04395 0.05730 0.07425 0.10210 0.11794 0.14448 0.14657 0.16745 0.17187 0.18184 0.20105 0.21598 0.22593 0.23628 0.25261 0.25705 0.25722 0.27959 0.29775 0.29992 0.31741 0.31945 0.32082 0.32954 0.33923 0.34389 0.35168 0.35201 0.35792 0.35859 0.36317 0.36692 0.38020 0.39014 0.39714 0.40270 0.40687 0.41151 0.42013 0.44662 0.45364 0.46812 0.47501 0.47713 0.48431 0.49463 0.51712 0.53436 0.54659 0.55573 0.56698 0.58705 0.59187 0.59968 0.61411 0.63427 0.63986 0.65173 0.65691 0.65925 0.66638 0.67094 0.68713 0.69432 0.71014 0.71646 0.73218 0.73264 0.73666 0.74959 0.75278 0.77321 0.78765 0.79715 0.81363 0.83163 0.86839 0.89946 0.91180 0.92504 0.92869 0.94837 0.95602 0.98463 1.01294 1.03077 1.04261 1.04672 1.13134 1.13678 1.15832 1.16001 1.20867 1.22453 1.23477 1.28902 1.31495 1.44124 5.81349 5.81751 5.83798 5.84607 5.84881 5.85346 5.86607 5.86634 5.87167 5.87302 5.88025 5.88310 5.88563 5.88792 5.89037 5.89289 5.90020 5.90065 5.91478 5.95848 5.99293 8.64977 8.81417 8.82511 8.88703 8.90535 8.95252 8.98458 22.18771 22.38734 22.50773 22.51456 22.55570 22.56620 22.64077 22.64676 22.66973 22.68067 22.78037 22.79582 217.54045 217.72501 217.73971 217.81377 217.82936 217.88423 217.90840</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="252">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="252">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="252">-100.73793 -100.73668 -100.73667 -100.73611 -100.73608 -100.72812 -100.72475 -10.00711 -10.00392 -10.00389 -10.00213 -10.00211 -9.98620 -9.98296 -9.96542 -9.94911 -9.93829 -9.93760 -9.93332 -9.21805 -9.21688 -9.21687 -9.21632 -9.21628 -9.20886 -9.20579 -7.04425 -7.04284 -7.04284 -7.04244 -7.04240 -7.03436 -7.03123 -7.02992 -7.02884 -7.02884 -7.02879 -7.02819 -7.02815 -7.02772 -7.02772 -7.02710 -7.02706 -7.02078 -7.02005 -7.01767 -7.01698 -0.90281 -0.86635 -0.86179 -0.84875 -0.83432 -0.81723 -0.80621 -0.78668 -0.77636 -0.73013 -0.70166 -0.68317 -0.67317 -0.60228 -0.58783 -0.57941 -0.55549 -0.51704 -0.50573 -0.47854 -0.47188 -0.44968 -0.43995 -0.43405 -0.42748 -0.42379 -0.41459 -0.40343 -0.40325 -0.38574 -0.37280 -0.36398 -0.35956 -0.34852 -0.34359 -0.32225 -0.31642 -0.31451 -0.31334 -0.30619 -0.29690 -0.29476 -0.29073 -0.28743 -0.28646 -0.27271 -0.24826 -0.24491 -0.23795 -0.23504 -0.08164 -0.08017 -0.07984 -0.06796 -0.06514 -0.02398 -0.01548 -0.00335 0.02426 0.02897 0.04395 0.05730 0.07425 0.10210 0.11794 0.14448 0.14657 0.16745 0.17187 0.18184 0.20105 0.21598 0.22593 0.23628 0.25261 0.25705 0.25722 0.27959 0.29775 0.29992 0.31741 0.31945 0.32082 0.32954 0.33923 0.34389 0.35168 0.35201 0.35792 0.35859 0.36317 0.36692 0.38020 0.39014 0.39714 0.40270 0.40687 0.41151 0.42013 0.44662 0.45364 0.46812 0.47501 0.47713 0.48431 0.49463 0.51712 0.53436 0.54659 0.55573 0.56698 0.58705 0.59187 0.59968 0.61411 0.63427 0.63986 0.65173 0.65691 0.65925 0.66638 0.67094 0.68713 0.69432 0.71014 0.71646 0.73218 0.73264 0.73666 0.74959 0.75278 0.77321 0.78765 0.79715 0.81363 0.83163 0.86839 0.89946 0.91180 0.92504 0.92869 0.94837 0.95602 0.98463 1.01294 1.03077 1.04261 1.04672 1.13134 1.13678 1.15832 1.16001 1.20867 1.22453 1.23477 1.28902 1.31495 1.44124 5.81349 5.81751 5.83798 5.84607 5.84881 5.85346 5.86607 5.86634 5.87167 5.87302 5.88025 5.88310 5.88563 5.88792 5.89037 5.89289 5.90020 5.90065 5.91478 5.95848 5.99293 8.64977 8.81417 8.82511 8.88703 8.90535 8.95252 8.98458 22.18771 22.38734 22.50773 22.51456 22.55570 22.56620 22.64077 22.64676 22.66973 22.68067 22.78037 22.79582 217.54045 217.72501 217.73971 217.81377 217.82936 217.88423 217.90840</array>
                     <matrix cols="252"
                             dataType="xsd:double"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="252">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="252">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   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="252">0.74384 1.22401 0.97496 1.00903 1.09585 0.92142 1.79838 1.78747 1.80215 0.22708 0.22802 0.22721 0.87494 0.73515 0.91723 0.80479 0.61221 0.93839 0.74384 1.22401 0.97496 1.00903 1.09585 0.92143 1.79839 1.78746 1.80215 0.22708 0.22802 0.22721 0.87499 0.73509 0.91725 0.80493 0.61210 0.93840 0.74382 1.22403 0.97467 1.00936 1.09075 0.92785 1.80015 1.80226 1.78616 0.22697 0.22726 0.22808 0.89652 0.91810 0.71894 0.86536 0.94497 0.59096 0.74384 1.22400 0.97491 1.00925 1.09633 0.91550 1.79878 1.78696 1.80225 0.22707 0.22816 0.22741 0.87986 0.72788 0.91656 0.80977 0.60275 0.94805 0.74384 1.22400 0.97491 1.00926 1.09633 0.91552 1.79880 1.78693 1.80225 0.22707 0.22816 0.22741 0.88011 0.72750 0.91653 0.81025 0.60253 0.94812 0.74384 1.22400 0.97493 1.00928 1.09722 0.91292 1.78107 1.80457 1.80226 0.22872 0.22651 0.22740 0.65197 0.95468 0.91681 0.49586 0.90920 0.94687 0.74382 1.22404 0.97443 1.00983 1.08981 0.92256 1.78280 1.80232 1.80373 0.22825 0.22750 0.22674 0.67735 0.91643 0.94159 0.51009 0.95728 0.94510 1.17423 0.81373 0.75174 0.31650 0.93047 0.90165 0.81554 -0.13391 -0.46137 0.21418 1.17423 0.81378 0.74864 0.37033 0.90676 0.82502 0.92245 -0.14883 0.24051 -0.24973 1.17431 0.81378 0.73434 0.71399 0.90170 0.84285 0.85979 0.07249 0.03459 0.24930 1.17431 0.81378 0.73431 0.71432 0.90178 0.84279 0.85983 0.07271 0.03472 0.24926 1.17434 0.81377 0.74254 0.70376 0.93176 0.84060 0.82938 0.06373 0.24813 -0.02088 1.17436 0.81395 0.75587 0.52451 0.92944 0.76231 0.93670 0.05284 0.21888 0.14160 1.17429 0.81387 0.73466 0.64499 0.90608 0.83557 0.87095 -0.04435 -0.06931 0.23600 1.17429 0.81387 0.73464 0.64527 0.90610 0.83532 0.87087 -0.04451 -0.06922 0.23598 1.17429 0.81388 0.73255 0.68756 0.80526 0.93636 0.86910 -0.04977 -0.06780 0.23329 1.17431 0.81399 0.74975 0.50146 0.91248 0.79079 0.93915 -0.00182 0.20930 0.08352 1.17434 0.81406 0.75270 0.50610 0.92453 0.77719 0.93505 0.00808 0.22226 0.09422 1.17436 0.81398 0.75282 0.62305 0.80426 0.83166 0.96630 -0.07164 0.24928 0.02647 0.51608 0.22226 0.51075 0.21096 0.51483 0.22344</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7995 0.0002 -1.2316</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4683</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-159.1311 -159.0397 -150.4527</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0050 0.7297 -0.0089</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.9233 -2.8319 5.7552 -0.0050 0.7297 -0.0089</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-78.0698 0.0112 -44.0355 -28.9173 -0.0202 -6.1704 -46.9584 0.0188 -9.5713 0.0310</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8422.6835 -2476.1983 -880.0066 -0.0606 11.7160 -0.0414 -0.0142 62.4284 -0.1497 -1814.7268 -1488.5651 -590.1683 -0.0786 10.8083 -0.0589</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.16041"
                                 y3="2.772222"
                                 z3="-0.115934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.16097"
                                 y3="-2.771807"
                                 z3="-0.119761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-1.123826"
                                 y3="-0.002676"
                                 z3="2.643093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="3.379346"
                                 y3="-2.782769"
                                 z3="-0.074392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="3.378939"
                                 y3="2.783671"
                                 z3="-0.070923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="4.986705"
                                 y3="0.000703"
                                 z3="-0.047237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a7"
                                 x3="-5.801344"
                                 y3="-0.000294"
                                 z3="-0.321778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.334643"
                                 y3="0.000234"
                                 z3="-0.121733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.163076"
                                 y3="0.000095"
                                 z3="-0.158172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.067758"
                                 y3="1.212685"
                                 z3="-0.109707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.067991"
                                 y3="-1.212082"
                                 z3="-0.111365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.943737"
                                 y3="-0.001193"
                                 z3="1.022272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.846602"
                                 y3="0.001296"
                                 z3="-1.400092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.481487"
                                 y3="-1.224719"
                                 z3="-0.08785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.481256"
                                 y3="1.225538"
                                 z3="-0.086294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.189598"
                                 y3="0.000481"
                                 z3="-0.075486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.351546"
                                 y3="-0.001341"
                                 z3="0.993711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.255284"
                                 y3="0.001196"
                                 z3="-1.467061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.986648"
                                 y3="-0.000124"
                                 z3="-0.262849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.263302"
                                 y3="0.002317"
                                 z3="-2.326556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.929919"
                                 y3="-0.00236"
                                 z3="1.920782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.770321"
                                 y3="0.002126"
                                 z3="-2.431268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 3 Cl 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">392.2993999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H3Cl7/c13-4-1-2-5(6(14)3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,17,19,9,12,8,10,11,15,14,16,7,3,1,2,5,4,6/E:(8,9)(10,11)(15,16)(17,18)/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:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s3s9;s9;s4s11;s5s10;s6s14s15;s12;s13;s7s17s18;s13;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 5.544029 0.000000 4.118440 4.117299 0.000000 6.420373 3.218714 5.949134 0.000000 3.218863 6.420361 5.950168 5.566441 0.000000 5.565892 5.565948 6.676561 3.214351 3.214091 0.000000 6.578125 6.578091 5.538018 9.596272 9.596404 10.791541 0.000000 2.777464 2.777476 3.125924 4.125235 4.125268 4.652658 6.139247 0.000000 3.072146 3.072135 2.801542 5.327753 5.327832 6.150781 4.641153 1.498162 0.000000 1.804293 4.086384 3.722640 4.616095 2.794826 4.102553 6.978600 1.416912 2.539555 0.000000 4.086368 1.804300 3.722065 2.794778 4.616076 4.102593 6.978572 1.416904 2.539533 2.424768 0.000000 3.662618 3.662012 1.816402 6.105329 6.105851 7.012479 4.085047 2.549463 1.415232 3.438601 3.438298 0.000000 3.654476 3.655092 4.107283 6.067869 6.067502 6.965939 4.099115 2.528248 1.417595 3.409700 3.409980 2.424312 0.000000 4.622090 2.789139 4.685053 1.798291 4.107662 2.789161 8.376111 2.471962 3.845511 2.817808 1.413748 4.723557 4.685878 0.000000 2.789163 4.622078 4.685581 4.107704 1.798290 2.789090 8.376131 2.471957 3.845520 1.413750 2.817790 4.723806 4.685637 2.450257 0.000000 4.106113 4.106108 5.098658 2.789710 2.789627 1.797328 8.994315 2.855330 4.353459 2.443934 2.443934 5.249400 5.207485 1.415163 1.415144 0.000000 4.610618 4.610105 2.771859 7.360849 7.361329 8.402976 2.780651 3.851261 2.473103 4.713983 4.713746 1.408099 2.827571 6.057285 6.057493 6.627953 0.000000 4.601206 4.601690 4.629956 7.328595 7.328320 8.363389 2.791790 3.833730 2.467899 4.690289 4.690487 2.813706 1.410273 6.026246 6.026062 6.593405 2.462655 0.000000 4.990549 4.990535 4.079247 7.876325 7.876434 8.975942 1.815653 4.323595 2.825512 5.200133 5.200112 2.413508 2.423452 6.585365 6.585377 7.178691 1.407941 1.408907 0.000000 3.819185 3.820243 4.971608 5.863713 5.862952 6.652660 4.961145 2.722991 2.170700 3.437041 3.437552 3.417258 1.094794 4.532204 4.531750 4.989553 3.922365 2.169499 3.416944 0.000000 5.345775 5.345000 2.897567 8.070734 8.071447 9.131226 2.920841 4.728463 3.460850 5.529557 5.529210 2.179964 3.920259 6.828975 6.829293 7.394094 1.092693 3.454363 2.184369 5.015052 0.000000 5.337120 5.337867 5.723033 8.026721 8.026215 9.075743 2.928312 4.710062 3.459002 5.501101 5.501411 3.906835 2.182663 6.788363 6.788067 7.347801 3.450488 1.093142 2.179185 2.509205 4.354978 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3401729 0.1238607 0.1032334</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= 230 230 230 230 230 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= 11026 NPrTT= 51761 LenC2= 8578 LenP2D= 25524.</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= 252 RedAO= T EigKep= 2.36D-04 NBF= 252</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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= 227 229 230 230 230 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">-3677.97724645101</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.00030173023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023055279217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.12603461842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125732888194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3677.87938518030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.246649438123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.21912755770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.339742377398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.24010398522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020976427524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.24237743181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002273446588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.24247538145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097949638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.24249489839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019516940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.24249579912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000900734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.24280330454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000307505415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.24280387118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000566640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.24280345820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000412977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.24280402078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000562581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.24280402585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.24280402643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.24280402659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.24280402662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.24280402650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000113</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">-3678.24280403</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.668379047219e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.348086243091e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.751931663861e+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=516429027.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212634 IEndB=      212634 NGot=  4160749568 MDV=  3652417554</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3652417554 LenY=  3652353609</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=  31878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.14544063e-01 7.14726083e-05 -4.84529544e-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 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013741300 0.023237291 0.000145770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013707630 -0.023282857 0.000091951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018909117 -0.000047513 0.033141331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014173534 -0.023507732 0.000147740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014112741 0.023301498 0.000161263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026045801 0.000006438 0.000309333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043333225 0.000009458 -0.001166128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008042285 0.000141548 0.003352359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000030615 -0.000116679 -0.002085170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006569007 -0.012812565 -0.000456151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006538922 0.012793266 -0.000308324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020219573 0.000065900 -0.021464102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008655276 -0.000001900 -0.006149565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003043510 0.000863045 -0.000130860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002876881 -0.000813369 -0.000042691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005001066 0.000167603 -0.000002393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009734046 -0.000026779 0.010925364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003468495 0.000038078 -0.015433268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031026529 -0.000020006 0.000812792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004402188 0.000003763 -0.002065200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001898126 -0.000001065 0.003838810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004171610 0.000002578 -0.003622862</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043333225</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012302240</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">-3678.26276153801</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.26282110885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059570838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.26280757899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013529853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.26283600853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028429540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.26283697235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000963815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.26283706112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.26283707259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.26283707347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.26283707356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.26283707349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000066</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">-3678.26283707</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">3.666965514221e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.337026657664e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.697450751362e+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=516429027.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212634 IEndB=      212634 NGot=  4160749568 MDV=  3652417554</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3652417554 LenY=  3652353609</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=  31878 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="252">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252</array>
                     <array dataType="xsd:string" dictRef="x:label" size="252">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="252">-100.740593 -100.739141 -100.739140 -100.737719 -100.737715 -100.725820 -100.723147 -10.020029 -10.016840 -10.016812 -10.015140 -10.015136 -9.998368 -9.995412 -9.982252 -9.965262 -9.950142 -9.949032 -9.945320 -9.219375 -9.217936 -9.217922 -9.216552 -9.216538 -9.204758 -9.202148 -7.045998 -7.044539 -7.044538 -7.042923 -7.042919 -7.031270 -7.030666 -7.030245 -7.029798 -7.029797 -7.028837 -7.028836 -7.028545 -7.028540 -7.028057 -7.027587 -7.027583 -7.016786 -7.016276 -7.014149 -7.013683 -0.889968 -0.851755 -0.845918 -0.833742 -0.811250 -0.804840 -0.796182 -0.777221 -0.771632 -0.729080 -0.704769 -0.687729 -0.679255 -0.603067 -0.587242 -0.579894 -0.557690 -0.509685 -0.505222 -0.475596 -0.466938 -0.445319 -0.438007 -0.430370 -0.423996 -0.421642 -0.414666 -0.398933 -0.396832 -0.380819 -0.365262 -0.362139 -0.360391 -0.346509 -0.332613 -0.318193 -0.316737 -0.315245 -0.311454 -0.304461 -0.295964 -0.292868 -0.290671 -0.288696 -0.286077 -0.275282 -0.253474 -0.251506 -0.244389 -0.241467 -0.105935 -0.093130 -0.089903 -0.078379 -0.074238 -0.051657 -0.051600 -0.034356 -0.012066 -0.005747 0.013973 0.041152 0.059578 0.096151 0.112642 0.134193 0.136935 0.161356 0.174951 0.177746 0.191628 0.206625 0.210451 0.233880 0.236027 0.252150 0.258516 0.275165 0.291416 0.293661 0.307364 0.311192 0.316146 0.323397 0.326312 0.333730 0.336735 0.341363 0.347320 0.351535 0.352018 0.358964 0.378643 0.385410 0.389970 0.390280 0.393212 0.401297 0.411480 0.437511 0.440142 0.456815 0.471646 0.471943 0.479977 0.484758 0.498484 0.523863 0.526774 0.541158 0.557698 0.579715 0.586936 0.591560 0.599702 0.619283 0.630936 0.642112 0.647206 0.652353 0.662502 0.667847 0.683352 0.689292 0.703702 0.704070 0.723189 0.724912 0.733318 0.746327 0.751220 0.773546 0.783719 0.794182 0.805111 0.821034 0.856581 0.891146 0.896632 0.907049 0.914252 0.930358 0.940038 0.961759 0.994089 1.012248 1.017239 1.032839 1.122151 1.126788 1.151302 1.156156 1.188585 1.208019 1.222895 1.272386 1.292011 1.415837 5.805163 5.815824 5.835714 5.841234 5.845193 5.854286 5.862087 5.864540 5.869070 5.872758 5.878601 5.881762 5.884308 5.888129 5.889741 5.893532 5.898348 5.898770 5.914817 5.952487 5.987638 8.619801 8.759435 8.786131 8.837024 8.866889 8.918641 8.943698 22.175015 22.371092 22.492167 22.500390 22.541367 22.549091 22.620737 22.626115 22.641983 22.647817 22.747056 22.761021 217.502656 217.656621 217.690212 217.751581 217.778236 217.840905 217.858287</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="252">137.016827 137.016811 137.016837 137.016808 137.016810 137.016840 137.016870 15.955442 15.954482 15.955982 15.954747 15.955159 15.955310 15.956570 15.953488 15.953867 15.953715 15.954605 15.954752 21.398444 21.398466 21.398428 21.398450 21.398411 21.398259 21.398104 20.478308 20.478326 20.478340 20.478584 20.478587 20.498106 20.479007 20.498848 20.498121 20.498128 20.498795 20.498811 20.497850 20.497875 20.478880 20.498554 20.498556 20.497670 20.497837 20.497625 20.497789 1.835893 1.882639 2.380120 2.316813 2.577445 2.904485 2.980736 2.594001 2.461187 2.215350 1.991806 2.517128 2.232515 1.933459 1.593302 2.092706 1.863688 1.360098 1.574274 1.925058 1.380182 2.208276 1.995022 2.185880 1.751032 1.178587 1.557588 2.123804 1.894686 1.453431 1.593823 1.774803 1.703567 1.740210 1.793830 2.213235 2.254728 2.297542 2.351197 2.182155 2.118241 2.362973 2.560645 2.274104 2.415275 2.667237 1.651088 1.973217 2.054716 1.849903 2.769980 1.769444 1.801872 1.659369 1.563250 2.756382 2.707322 2.966960 2.879850 3.029594 2.942065 2.090036 1.888322 1.342866 1.165795 1.582645 1.388934 1.372724 1.128924 1.217207 1.421234 1.643719 1.663155 1.383997 1.813181 1.409327 1.515972 1.406412 1.652547 1.628555 2.176784 1.598528 1.416282 1.985232 2.378946 2.219372 2.642910 2.215978 1.635501 1.797084 1.819561 1.726290 2.068464 1.573336 1.599020 2.228125 1.743110 2.320419 2.105658 1.821106 1.867979 2.703148 2.303089 2.309997 2.419743 2.662673 2.986476 2.768075 2.344981 2.826056 2.269980 3.179730 3.026695 2.246915 3.134750 3.145622 3.140720 2.998581 3.112881 3.135030 3.198481 3.206924 2.770328 3.180650 3.073291 3.127074 3.079303 2.793228 3.013614 2.897193 2.929463 2.732447 2.891918 2.943785 2.882066 2.864313 2.999854 2.985345 3.043953 3.010650 2.943921 3.103695 3.027407 3.286696 3.028347 2.999285 3.260067 3.241253 3.572743 3.923623 2.877777 3.565806 3.413809 3.630118 4.183766 2.977665 4.399168 3.076941 16.523088 16.518734 16.516277 16.525009 16.574458 16.519810 16.512778 16.548220 16.511634 16.524957 16.565704 16.514070 16.534333 16.548317 16.573399 16.574326 16.570881 16.580935 16.520996 16.520093 16.493949 34.785997 34.841519 34.864140 34.901622 34.902152 34.943524 34.928715 57.407513 57.403455 57.407410 57.407514 57.406366 57.406686 57.395637 57.403887 57.390754 57.396349 57.382133 57.390269 561.733529 561.885936 561.938536 561.998347 562.027151 562.102832 562.122200</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.666965514221D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1183.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-18T01:59:44.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <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 Cl Cl C C C C C C C C C C C C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.077871 0.077819 0.023773 0.080662 0.080467 0.091916 0.016364 0.677220 0.396845 -0.397135 -0.397797 -0.327140 -0.310469 -0.102747 -0.102606 -0.134714 -0.172938 -0.208536 -0.170537 0.261660 0.278295 0.261726</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="92">-100.72582 -100.72315 -10.02003 -10.01684 -10.01681 -10.01514 -10.01514 -9.99837 -9.99541 -9.98225 -9.96526 -9.95014 -9.94903 -9.94532 -9.21938 -9.21794 -9.21792 -9.21655 -9.21654 -9.20476 -9.20215 -7.04600 -7.04454 -7.04454 -7.04292 -7.04292 -7.03127 -7.03067 -7.03024 -7.02980 -7.02980 -7.02884 -7.02884 -7.02854 -7.02854 -7.02806 -7.02759 -7.02758 -7.01679 -7.01628 -7.01415 -7.01368 -0.88997 -0.85175 -0.84592 -0.83374 -0.81125 -0.80484 -0.79618 -0.77722 -0.77163 -0.72908 -0.70477 -0.68773 -0.67926 -0.60307 -0.58724 -0.57989 -0.55769 -0.50969 -0.50522 -0.47560 -0.46694 -0.44532 -0.43801 -0.43037 -0.42400 -0.42164 -0.41467 -0.39893 -0.39683 -0.38082 -0.36526 -0.36214 -0.36039 -0.34651 -0.33261 -0.31819 -0.31674 -0.31524 -0.31145 -0.30446 -0.29596 -0.29287 -0.29067 -0.28870 -0.28608 -0.27528 -0.25347 -0.25151 -0.24439 -0.24147</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.10593 -0.09313 -0.08990 -0.07838 -0.07424 -0.05166 -0.05160 -0.03436 -0.01207 -0.00575 0.01397 0.04115 0.05958 0.09615 0.11264 0.13419 0.13693 0.16136 0.17495 0.17775 0.19163 0.20662 0.21045 0.23388 0.23603 0.25215 0.25852 0.27516 0.29142 0.29366 0.30736 0.31119 0.31615 0.32340 0.32631 0.33373 0.33673 0.34136 0.34732 0.35153 0.35202 0.35896 0.37864 0.38541 0.38997 0.39028 0.39321 0.40130 0.41148 0.43751 0.44014 0.45682 0.47165 0.47194 0.47998 0.48476 0.49848 0.52386 0.52677 0.54116 0.55770 0.57971 0.58694 0.59156 0.59970 0.61928 0.63094 0.64211 0.64721 0.65235 0.66250 0.66785 0.68335 0.68929 0.70370 0.70407 0.72319 0.72491 0.73332 0.74633 0.75122 0.77355 0.78372 0.79418 0.80511 0.82103 0.85658 0.89115 0.89663 0.90705 0.91425 0.93036 0.94004 0.96176 0.99409 1.01225 1.01724 1.03284 1.12215 1.12679 1.15130 1.15616 1.18858 1.20802 1.22289 1.27239 1.29201 1.41584 5.80516 5.81582 5.83571 5.84123 5.84519 5.85429 5.86209 5.86454 5.86907 5.87276 5.87860 5.88176 5.88431 5.88813 5.88974 5.89353 5.89835 5.89877 5.91482 5.95249 5.98764 8.61980 8.75943 8.78613 8.83702 8.86689 8.91864 8.94370 22.17501 22.37109 22.49217 22.50039 22.54137 22.54909 22.62074 22.62612 22.64198 22.64782 22.74706 22.76102 217.50266 217.65662 217.69021 217.75158 217.77824 217.84090 217.85829</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="252">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="252">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="252">-100.74059 -100.73914 -100.73914 -100.73772 -100.73772 -100.72582 -100.72315 -10.02003 -10.01684 -10.01681 -10.01514 -10.01514 -9.99837 -9.99541 -9.98225 -9.96526 -9.95014 -9.94903 -9.94532 -9.21938 -9.21794 -9.21792 -9.21655 -9.21654 -9.20476 -9.20215 -7.04600 -7.04454 -7.04454 -7.04292 -7.04292 -7.03127 -7.03067 -7.03024 -7.02980 -7.02980 -7.02884 -7.02884 -7.02854 -7.02854 -7.02806 -7.02759 -7.02758 -7.01679 -7.01628 -7.01415 -7.01368 -0.88997 -0.85175 -0.84592 -0.83374 -0.81125 -0.80484 -0.79618 -0.77722 -0.77163 -0.72908 -0.70477 -0.68773 -0.67926 -0.60307 -0.58724 -0.57989 -0.55769 -0.50969 -0.50522 -0.47560 -0.46694 -0.44532 -0.43801 -0.43037 -0.42400 -0.42164 -0.41467 -0.39893 -0.39683 -0.38082 -0.36526 -0.36214 -0.36039 -0.34651 -0.33261 -0.31819 -0.31674 -0.31524 -0.31145 -0.30446 -0.29596 -0.29287 -0.29067 -0.28870 -0.28608 -0.27528 -0.25347 -0.25151 -0.24439 -0.24147 -0.10593 -0.09313 -0.08990 -0.07838 -0.07424 -0.05166 -0.05160 -0.03436 -0.01207 -0.00575 0.01397 0.04115 0.05958 0.09615 0.11264 0.13419 0.13693 0.16136 0.17495 0.17775 0.19163 0.20662 0.21045 0.23388 0.23603 0.25215 0.25852 0.27516 0.29142 0.29366 0.30736 0.31119 0.31615 0.32340 0.32631 0.33373 0.33673 0.34136 0.34732 0.35153 0.35202 0.35896 0.37864 0.38541 0.38997 0.39028 0.39321 0.40130 0.41148 0.43751 0.44014 0.45682 0.47165 0.47194 0.47998 0.48476 0.49848 0.52386 0.52677 0.54116 0.55770 0.57971 0.58694 0.59156 0.59970 0.61928 0.63094 0.64211 0.64721 0.65235 0.66250 0.66785 0.68335 0.68929 0.70370 0.70407 0.72319 0.72491 0.73332 0.74633 0.75122 0.77355 0.78372 0.79418 0.80511 0.82103 0.85658 0.89115 0.89663 0.90705 0.91425 0.93036 0.94004 0.96176 0.99409 1.01225 1.01724 1.03284 1.12215 1.12679 1.15130 1.15616 1.18858 1.20802 1.22289 1.27239 1.29201 1.41584 5.80516 5.81582 5.83571 5.84123 5.84519 5.85429 5.86209 5.86454 5.86907 5.87276 5.87860 5.88176 5.88431 5.88813 5.88974 5.89353 5.89835 5.89877 5.91482 5.95249 5.98764 8.61980 8.75943 8.78613 8.83702 8.86689 8.91864 8.94370 22.17501 22.37109 22.49217 22.50039 22.54137 22.54909 22.62074 22.62612 22.64198 22.64782 22.74706 22.76102 217.50266 217.65662 217.69021 217.75158 217.77824 217.84090 217.85829</array>
                        <matrix cols="252"
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                           <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">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  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  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="252">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="252">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   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="252">0.74385 1.22398 0.97516 1.00929 1.09747 0.92404 1.79808 1.78661 1.80232 0.22730 0.22838 0.22738 0.86850 0.72031 0.91720 0.82237 0.63205 0.94967 0.74385 1.22398 0.97516 1.00929 1.09747 0.92404 1.79809 1.78661 1.80232 0.22730 0.22839 0.22738 0.86856 0.72025 0.91720 0.82245 0.63197 0.94967 0.74384 1.22400 0.97490 1.00977 1.09155 0.93205 1.79920 1.80238 1.78572 0.22736 0.22753 0.22856 0.88042 0.91631 0.70745 0.87603 0.96149 0.63138 0.74386 1.22398 0.97515 1.00938 1.09902 0.91657 1.79837 1.78612 1.80247 0.22727 0.22847 0.22752 0.87261 0.71382 0.91776 0.82169 0.61956 0.95586 0.74386 1.22398 0.97515 1.00938 1.09902 0.91657 1.79838 1.78612 1.80247 0.22727 0.22847 0.22752 0.87263 0.71380 0.91775 0.82172 0.61953 0.95585 0.74386 1.22398 0.97515 1.00943 1.09956 0.91478 1.78005 1.80447 1.80241 0.22906 0.22665 0.22752 0.63523 0.95186 0.91713 0.51389 0.92179 0.95433 0.74384 1.22401 0.97471 1.01021 1.09077 0.92744 1.78145 1.80245 1.80350 0.22887 0.22778 0.22708 0.65340 0.91472 0.93474 0.54793 0.97392 0.96323 1.17431 0.81382 0.74953 0.37455 0.90978 0.88739 0.81124 -0.13127 -0.39619 0.22453 1.17431 0.81387 0.74682 0.41856 0.88408 0.81834 0.90912 -0.14703 0.24368 -0.24297 1.17442 0.81381 0.73395 0.74793 0.88503 0.81827 0.84731 0.02612 0.02797 0.24828 1.17442 0.81381 0.73396 0.74792 0.88506 0.81824 0.84730 0.02610 0.02792 0.24829 1.17449 0.81379 0.74285 0.73471 0.91117 0.82729 0.79409 0.03560 0.24786 -0.02098 1.17440 0.81399 0.75622 0.54446 0.92028 0.75583 0.92935 0.04921 0.22438 0.13852 1.17438 0.81393 0.73292 0.67119 0.88851 0.81473 0.86066 -0.05480 -0.05813 0.23860 1.17438 0.81393 0.73292 0.67118 0.88854 0.81471 0.86066 -0.05483 -0.05813 0.23860 1.17440 0.81392 0.73199 0.71692 0.78374 0.92035 0.85490 -0.03668 -0.08761 0.23598 1.17435 0.81403 0.75153 0.51867 0.90282 0.78708 0.93777 0.01065 0.21338 0.08377 1.17437 0.81410 0.75364 0.51845 0.91399 0.77450 0.93147 0.02011 0.22519 0.09142 1.17451 0.81399 0.75150 0.65658 0.76037 0.81940 0.95246 -0.05010 0.24811 -0.02265 0.51234 0.23139 0.50607 0.20904 0.50996 0.22573</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 Cl Cl C C C C C C C C C C C C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.046018 0.046017 -0.019948 0.060533 0.060531 0.068876 -0.030061 0.582317 0.381225 -0.323093 -0.323032 -0.260868 -0.306649 -0.081991 -0.081959 -0.107919 -0.194034 -0.217254 -0.104174 0.256268 0.284886 0.264311</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">-2.58545728e-01 5.41443478e-04 -5.78736631e-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">-0.6572 0.0014 -1.4710</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6111</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-160.6097 -160.0370 -151.2581</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0011 1.0291 -0.0085</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.3081 -2.7354 6.0435 -0.0011 1.0291 -0.0085</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-73.5369 -0.0084 -48.4980 -30.0066 -0.0022 -6.8261 -51.9067 0.0132 -10.4640 0.0236</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8950.0318 -2577.2393 -904.4683 -0.3704 -2.0657 -0.4088 -0.3405 57.0221 -0.5044 -1909.5178 -1563.2459 -614.5466 -0.2212 7.3893 -0.1606</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">-3678.2628371</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.764E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.426E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.4594778,-2.0336984,4.4931762,-0.0008318,0.7651217,-0.0063006</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H3Cl7)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2585457 0.0005414 -0.5787366</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="0.16041046"
                        y3="2.77222151"
                        z3="-0.11593403">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000148234 -0.000195481 -0.000007692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000144177 0.000200318 -0.000008226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000067114 -0.000000593 0.000277804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000377381 0.000532799 0.000002925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000389421 -0.000522379 0.000002526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000533358 -0.000009197 -0.000003665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000507975 0.000000323 -0.000044395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.001011495 0.000001835 -0.000178018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000552122 0.000002564 0.000605942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000294015 0.000150827 0.000006014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000296148 -0.000158557 0.000016518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000010148 0.000001879 -0.001014303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000309534 -0.000001244 -0.000124345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000089312 -0.000562652 -0.000006754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000083359 0.000573475 0.000000955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000440818 -0.000013188 -0.000008201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000290901 0.000000430 0.000561541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000483157 0.000000274 0.000201391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.001201628 -0.000001836 -0.000217414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000108614 -0.000000008 0.000022834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000034410 0.000000242 -0.000143780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000051579 0.000000170 0.000058343</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.16097037"
                        y3="-2.77180653"
                        z3="-0.11976076"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-1.12382556"
                        y3="-0.00267576"
                        z3="2.64309309"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="3.37934607"
                        y3="-2.78276895"
                        z3="-0.07439216"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="3.37893867"
                        y3="2.78367063"
                        z3="-0.07092318"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="4.98670457"
                        y3="0.00070254"
                        z3="-0.04723661"/>
                  <atom elementType="Cl"
                        id="a7"
                        x3="-5.80134396"
                        y3="-0.00029401"
                        z3="-0.32177839"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.3346432"
                        y3="0.00023377"
                        z3="-0.1217326"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.16307556"
                        y3="0.00009547"
                        z3="-0.15817227"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.06775828"
                        y3="1.21268492"
                        z3="-0.10970696"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.06799146"
                        y3="-1.21208241"
                        z3="-0.1113652"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.94373659"
                        y3="-0.00119269"
                        z3="1.02227197"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.84660241"
                        y3="0.00129598"
                        z3="-1.40009248"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.48148743"
                        y3="-1.22471855"
                        z3="-0.08784953"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.48125568"
                        y3="1.22553807"
                        z3="-0.08629351"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.18959815"
                        y3="0.00048068"
                        z3="-0.07548646"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.35154616"
                        y3="-0.00134062"
                        z3="0.99371065"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.25528423"
                        y3="0.001196"
                        z3="-1.4670606"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.98664783"
                        y3="-0.0001237"
                        z3="-0.26284889"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.26330205"
                        y3="0.00231712"
                        z3="-2.32655555"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.92991923"
                        y3="-0.00235968"
                        z3="1.9207819"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.77032077"
                        y3="0.00212621"
                        z3="-2.43126844"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">392.2993999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H3Cl7/c13-4-1-2-5(6(14)3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,17,19,9,12,8,10,11,15,14,16,7,3,1,2,5,4,6/E:(8,9)(10,11)(15,16)(17,18)/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:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s3s9;s9;s4s11;s5s10;s6s14s15;s12;s13;s7s17s18;s13;s17;s18;/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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000053038</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-May-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(C12H3Cl7)]</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="0.16041"
                        y3="2.77222"
                        z3="-0.11593"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.16097"
                        y3="-2.77181"
                        z3="-0.11976"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-1.12383"
                        y3="-0.00268"
                        z3="2.64309"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="3.37935"
                        y3="-2.78277"
                        z3="-0.07439"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="3.37894"
                        y3="2.78367"
                        z3="-0.07092"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="4.98671"
                        y3="0.0007"
                        z3="-0.04724"/>
                  <atom elementType="Cl"
                        id="a7"
                        x3="-5.80134"
                        y3="-0.00029"
                        z3="-0.32178"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.33464"
                        y3="0.00023"
                        z3="-0.12173"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.16308"
                        y3="0.0001"
                        z3="-0.15817"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.06776"
                        y3="1.21269"
                        z3="-0.10971"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.06799"
                        y3="-1.21208"
                        z3="-0.11137"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.94374"
                        y3="-0.00119"
                        z3="1.02227"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.8466"
                        y3="0.0013"
                        z3="-1.40009"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.48149"
                        y3="-1.22472"
                        z3="-0.08785"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.48126"
                        y3="1.22554"
                        z3="-0.08629"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.1896"
                        y3="0.00048"
                        z3="-0.07549"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.35155"
                        y3="-0.00134"
                        z3="0.99371"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.25528"
                        y3="0.0012"
                        z3="-1.46706"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.98665"
                        y3="-0.00012"
                        z3="-0.26285"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.2633"
                        y3="0.00232"
                        z3="-2.32656"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.92992"
                        y3="-0.00236"
                        z3="1.92078"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.77032"
                        y3="0.00213"
                        z3="-2.43127"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
               </bondArray>
               <formula concise="C 12 H 3 Cl 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">392.2993999999999</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/C12H3Cl7/c13-4-1-2-5(6(14)3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,17,19,9,12,8,10,11,15,14,16,7,3,1,2,5,4,6/E:(8,9)(10,11)(15,16)(17,18)/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:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s3s9;s9;s4s11;s5s10;s6s14s15;s12;s13;s7s17s18;s13;s17;s18;/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-24239.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=000053038-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000053038</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 35 35 12 12 12 12 12 12 12 12 12 12 12 12 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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">0.001194 0.000343 0.005592 0.001861</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">-7.846683e-06</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">2327.5873259731</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">552</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">97</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">97</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="0.16041"
                                 y3="2.772222"
                                 z3="-0.115934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.16097"
                                 y3="-2.771807"
                                 z3="-0.119761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-1.123826"
                                 y3="-0.002676"
                                 z3="2.643093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="3.379346"
                                 y3="-2.782769"
                                 z3="-0.074392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="3.378939"
                                 y3="2.783671"
                                 z3="-0.070923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="4.986705"
                                 y3="0.000703"
                                 z3="-0.047237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a7"
                                 x3="-5.801344"
                                 y3="-0.000294"
                                 z3="-0.321778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.334643"
                                 y3="0.000234"
                                 z3="-0.121733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.163076"
                                 y3="0.000095"
                                 z3="-0.158172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.067758"
                                 y3="1.212685"
                                 z3="-0.109707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.067991"
                                 y3="-1.212082"
                                 z3="-0.111365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.943737"
                                 y3="-0.001193"
                                 z3="1.022272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.846602"
                                 y3="0.001296"
                                 z3="-1.400092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.481487"
                                 y3="-1.224719"
                                 z3="-0.08785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.481256"
                                 y3="1.225538"
                                 z3="-0.086294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.189598"
                                 y3="0.000481"
                                 z3="-0.075486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.351546"
                                 y3="-0.001341"
                                 z3="0.993711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.255284"
                                 y3="0.001196"
                                 z3="-1.467061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.986648"
                                 y3="-0.000124"
                                 z3="-0.262849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.263302"
                                 y3="0.002317"
                                 z3="-2.326556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.929919"
                                 y3="-0.00236"
                                 z3="1.920782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.770321"
                                 y3="0.002126"
                                 z3="-2.431268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 3 Cl 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">392.2993999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H3Cl7/c13-4-1-2-5(6(14)3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,17,19,9,12,8,10,11,15,14,16,7,3,1,2,5,4,6/E:(8,9)(10,11)(15,16)(17,18)/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:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s3s9;s9;s4s11;s5s10;s6s14s15;s12;s13;s7s17s18;s13;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 5.544030 0.000000 4.118440 4.117299 0.000000 6.420374 3.218714 5.949134 0.000000 3.218864 6.420362 5.950168 5.566441 0.000000 5.565893 5.565949 6.676562 3.214352 3.214091 0.000000 6.578125 6.578091 5.538018 9.596272 9.596405 10.791542 0.000000 2.777464 2.777477 3.125924 4.125235 4.125269 4.652658 6.139247 0.000000 3.072147 3.072135 2.801541 5.327753 5.327833 6.150782 4.641153 1.498162 0.000000 1.804293 4.086385 3.722640 4.616096 2.794827 4.102554 6.978600 1.416912 2.539556 0.000000 4.086368 1.804300 3.722064 2.794778 4.616076 4.102594 6.978572 1.416904 2.539532 2.424768 0.000000 3.662619 3.662012 1.816402 6.105330 6.105852 7.012480 4.085046 2.549464 1.415232 3.438601 3.438298 0.000000 3.654475 3.655091 4.107282 6.067869 6.067502 6.965939 4.099116 2.528247 1.417595 3.409700 3.409979 2.424312 0.000000 4.622091 2.789139 4.685053 1.798291 4.107663 2.789162 8.376111 2.471962 3.845511 2.817809 1.413748 4.723557 4.685877 0.000000 2.789164 4.622079 4.685582 4.107704 1.798291 2.789090 8.376132 2.471957 3.845521 1.413750 2.817790 4.723807 4.685636 2.450258 0.000000 4.106113 4.106109 5.098658 2.789711 2.789627 1.797329 8.994315 2.855330 4.353459 2.443934 2.443934 5.249400 5.207484 1.415164 1.415143 0.000000 4.610618 4.610105 2.771858 7.360849 7.361329 8.402976 2.780651 3.851260 2.473103 4.713983 4.713745 1.408099 2.827571 6.057285 6.057493 6.627952 0.000000 4.601206 4.601690 4.629956 7.328595 7.328321 8.363389 2.791791 3.833730 2.467899 4.690289 4.690486 2.813706 1.410273 6.026245 6.026062 6.593405 2.462655 0.000000 4.990549 4.990535 4.079247 7.876325 7.876435 8.975943 1.815653 4.323595 2.825512 5.200133 5.200112 2.413508 2.423452 6.585365 6.585378 7.178692 1.407941 1.408908 0.000000 3.819186 3.820243 4.971608 5.863713 5.862952 6.652660 4.961146 2.722990 2.170700 3.437041 3.437552 3.417258 1.094795 4.532203 4.531750 4.989553 3.922365 2.169499 3.416944 0.000000 5.345775 5.345000 2.897566 8.070734 8.071447 9.131226 2.920841 4.728463 3.460849 5.529557 5.529209 2.179963 3.920259 6.828974 6.829294 7.394093 1.092693 3.454363 2.184369 5.015052 0.000000 5.337120 5.337866 5.723032 8.026721 8.026216 9.075743 2.928312 4.710062 3.459002 5.501101 5.501410 3.906835 2.182663 6.788362 6.788067 7.347801 3.450488 1.093142 2.179184 2.509205 4.354978 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H3Cl7</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="-0.089013"
                                 y3="2.772136"
                                 z3="-0.211888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.089149"
                                 y3="-2.771894"
                                 z3="-0.212911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-1.402827"
                                 y3="-0.001202"
                                 z3="2.534754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="3.128563"
                                 y3="-2.783244"
                                 z3="-0.133382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="3.128859"
                                 y3="2.783197"
                                 z3="-0.132727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="4.735913"
                                 y3="0.000037"
                                 z3="-0.090574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a7"
                                 x3="-6.048615"
                                 y3="0.000276"
                                 z3="-0.479594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.084904"
                                 y3="0.000123"
                                 z3="-0.214439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.412344"
                                 y3="0.000157"
                                 z3="-0.266771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.818011"
                                 y3="1.212487"
                                 z3="-0.195245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.817939"
                                 y3="-1.212281"
                                 z3="-0.195676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.20549"
                                 y3="-0.000435"
                                 z3="0.905322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.082651"
                                 y3="0.000816"
                                 z3="-1.515876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.231104"
                                 y3="-1.225086"
                                 z3="-0.157155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.231182"
                                 y3="1.225171"
                                 z3="-0.156838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.939207"
                                 y3="0.00003"
                                 z3="-0.137894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.612916"
                                 y3="-0.000418"
                                 z3="0.861821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.490543"
                                 y3="0.000862"
                                 z3="-1.597792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.234646"
                                 y3="0.000245"
                                 z3="-0.401409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.489551"
                                 y3="0.001294"
                                 z3="-2.436098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.201096"
                                 y3="-0.000894"
                                 z3="1.782702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.995318"
                                 y3="0.00137"
                                 z3="-2.567411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 3 Cl 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">392.2993999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H3Cl7/c13-4-1-2-5(6(14)3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,17,19,9,12,8,10,11,15,14,16,7,3,1,2,5,4,6/E:(8,9)(10,11)(15,16)(17,18)/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:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s3s9;s9;s4s11;s5s10;s6s14s15;s12;s13;s7s17s18;s13;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3401729 0.1238607 0.1032334</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= 11026 NPrTT= 51761 LenC2= 8578 LenP2D= 25524.</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= 252 RedAO= T EigKep= 2.36D-04 NBF= 252</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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= 227 229 230 230 230 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">-3678.04210449437</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.05725363244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015149138070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.13583493507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078581302624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.02918519747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.106649737593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.24483018345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.215644985980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.25995153991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015121356455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.26229882886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002347288952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.26247002045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000171191592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.26249491139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024890944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.26249640768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001496286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.26283312996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000336722274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.26283364034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000510382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.26283335387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000286463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.26283372502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000371143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.26283372825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.26283372890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.26283372891</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">-3678.26283372892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3678.26283372885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000070</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">-3678.26283373</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.666965491819e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.337026621330e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.697450561778e+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=516429427.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      213034 IEndB=      213034 NGot=  4160749568 MDV=  3652417154</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3652417154 LenY=  3652353209</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=  31878 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= 4160749092 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=516223546.</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= 31878 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= 2.18D-14 1.45D-09 XBig12= 5.36D+02 1.05D+01.</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= 2.18D-14 1.45D-09 XBig12= 7.35D+01 1.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 2.18D-14 1.45D-09 XBig12= 7.63D-01 1.93D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 2.18D-14 1.45D-09 XBig12= 2.58D-03 6.57D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 2.18D-14 1.45D-09 XBig12= 1.61D-06 2.18D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">32 vectors produced by pass 5 Test12= 2.18D-14 1.45D-09 XBig12= 3.08D-10 1.89D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.18D-14 1.45D-09 XBig12= 9.96D-14 2.93D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 7 Test12= 2.18D-14 1.45D-09 XBig12= 6.36D-16 3.35D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 367 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 200.02 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">288.123 -0.004 184.159 12.373 -0.011 127.785</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">495.041 -0.008 357.573 26.165 -0.035 246.533</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">PT1387.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-18T02:02:54.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="97">-100.74059 -100.73914 -100.73914 -100.73772 -100.73772 -100.72582 -100.72315 -10.02003 -10.01684 -10.01681 -10.01514 -10.01514 -9.99837 -9.99541 -9.98225 -9.96526 -9.95014 -9.94903 -9.94532 -9.21937 -9.21794 -9.21792 -9.21655 -9.21654 -9.20476 -9.20215 -7.04600 -7.04454 -7.04454 -7.04292 -7.04292 -7.03127 -7.03067 -7.03024 -7.02980 -7.02980 -7.02884 -7.02884 -7.02854 -7.02854 -7.02806 -7.02759 -7.02758 -7.01679 -7.01628 -7.01415 -7.01369 -0.88997 -0.85176 -0.84592 -0.83374 -0.81125 -0.80484 -0.79618 -0.77722 -0.77163 -0.72908 -0.70477 -0.68773 -0.67926 -0.60307 -0.58724 -0.57989 -0.55769 -0.50969 -0.50522 -0.47560 -0.46694 -0.44532 -0.43801 -0.43037 -0.42400 -0.42164 -0.41467 -0.39893 -0.39683 -0.38082 -0.36526 -0.36214 -0.36039 -0.34651 -0.33261 -0.31819 -0.31674 -0.31524 -0.31145 -0.30446 -0.29596 -0.29287 -0.29067 -0.28870 -0.28608 -0.27528 -0.25347 -0.25151 -0.24439 -0.24147</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.10594 -0.09313 -0.08990 -0.07838 -0.07424 -0.05166 -0.05160 -0.03436 -0.01207 -0.00575 0.01397 0.04115 0.05958 0.09615 0.11264 0.13419 0.13694 0.16136 0.17495 0.17775 0.19163 0.20663 0.21045 0.23388 0.23603 0.25215 0.25852 0.27516 0.29142 0.29366 0.30737 0.31119 0.31615 0.32340 0.32631 0.33373 0.33673 0.34137 0.34732 0.35154 0.35202 0.35897 0.37864 0.38541 0.38997 0.39028 0.39321 0.40130 0.41148 0.43751 0.44014 0.45681 0.47165 0.47194 0.47998 0.48476 0.49848 0.52387 0.52678 0.54116 0.55770 0.57972 0.58694 0.59156 0.59970 0.61928 0.63094 0.64211 0.64720 0.65235 0.66250 0.66784 0.68335 0.68929 0.70370 0.70407 0.72319 0.72491 0.73332 0.74633 0.75122 0.77355 0.78372 0.79418 0.80511 0.82104 0.85658 0.89115 0.89663 0.90705 0.91425 0.93036 0.94004 0.96176 0.99409 1.01225 1.01724 1.03284 1.12215 1.12679 1.15130 1.15616 1.18858 1.20802 1.22290 1.27239 1.29201 1.41584 5.80516 5.81583 5.83571 5.84123 5.84519 5.85428 5.86209 5.86454 5.86907 5.87276 5.87860 5.88176 5.88431 5.88813 5.88974 5.89353 5.89835 5.89877 5.91482 5.95249 5.98764 8.61980 8.75943 8.78613 8.83702 8.86689 8.91864 8.94370 22.17501 22.37109 22.49217 22.50039 22.54137 22.54909 22.62074 22.62612 22.64198 22.64782 22.74706 22.76102 217.50266 217.65662 217.69021 217.75158 217.77824 217.84090 217.85829</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 Cl Cl C C C C C C C C C C C C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">0.046020 0.046019 -0.019951 0.060534 0.060532 0.068874 -0.030066 0.582356 0.381254 -0.323104 -0.323043 -0.260881 -0.306683 -0.081998 -0.081962 -0.107918 -0.194031 -0.217239 -0.104182 0.256270 0.284891 0.264308</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Cl Cl 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="19">0.046020 0.046019 -0.019951 0.060534 0.060532 0.068874 -0.030066 0.582356 0.381254 -0.323104 -0.323043 -0.260881 -0.050413 -0.081998 -0.081962 -0.107918 0.090860 0.047069 -0.104182</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">-2.52382492e-01 2.81199876e-04 -5.81455780e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.88123113e+02 -4.15510774e-03 1.84158601e+02 1.23731425e+01 -1.07024060e-02 1.27784785e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0032 -0.0018 -0.0016 4.9594 5.4841 8.0940 16.8947 33.5495 34.5120</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                        id="a5"
                        x3="3.378939"
                        y3="2.783671"
                        z3="-0.070923"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="4.986705"
                        y3="0.000703"
                        z3="-0.047237"/>
                  <atom elementType="Cl"
                        id="a7"
                        x3="-5.801344"
                        y3="-0.000294"
                        z3="-0.321778"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.334643"
                        y3="0.000234"
                        z3="-0.121733"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.163076"
                        y3="0.000095"
                        z3="-0.158172"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.067758"
                        y3="1.212685"
                        z3="-0.109707"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.067991"
                        y3="-1.212082"
                        z3="-0.111365"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.943737"
                        y3="-0.001193"
                        z3="1.022272"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.846602"
                        y3="0.001296"
                        z3="-1.400092"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.481487"
                        y3="-1.224719"
                        z3="-0.08785"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.481256"
                        y3="1.225538"
                        z3="-0.086294"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.189598"
                        y3="0.000481"
                        z3="-0.075486"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.351546"
                        y3="-0.001341"
                        z3="0.993711"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.255284"
                        y3="0.001196"
                        z3="-1.467061"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.986648"
                        y3="-0.000124"
                        z3="-0.262849"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.263302"
                        y3="0.002317"
                        z3="-2.326556"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.929919"
                        y3="-0.00236"
                        z3="1.920782"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.770321"
                        y3="0.002126"
                        z3="-2.431268"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">392.2993999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H3Cl7/c13-4-1-2-5(6(14)3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,17,19,9,12,8,10,11,15,14,16,7,3,1,2,5,4,6/E:(8,9)(10,11)(15,16)(17,18)/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:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s3s9;s9;s4s11;s5s10;s6s14s15;s12;s13;s7s17s18;s13;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
